Computational Structural Biology Lab

Department of Biotechnology
Indian Institute of Technology Kharagpur

Supplementary Information for Protein RNA docking benchmark Version 2

Each folder contains the protein-RNA complex, the unbound structure of protein and/or RNA (wherever available) along with the transformed coordinates of unbound protein and/or RNA subunits superposed with the bound subunits. The subunits have been filtered and only chains of interest are retained in the PDB files.

Click here to download the protein-RNA docking benchmark dataset. (Description of the dataset can be found here.)

Table 1: The benchmark dataset of protein-RNA complexes.

Bounda

Unbound (PDB id)a

Bb

rmsd

fnat

GDT_TS

LGA_S

Category

PDB id

Protein

RNA

Protein

RNA

c-rmsdc

p-rmsdd

i-rmsde

P

Cα+P

I. Unbound-Unbound cases (21)

(A) Complexes with tRNA (10)

1ASY (A:R)

S. cerevisiae aspartyl-tRNA synthetase

tRNA-Asp

1EOV (A)

2TRA (A)

4430

1.5

4.9

1.3

3.3

2.3

34.0

85.4

92.8

R

1B23 (P:R)

T. aquaticus EF-TU

E. coli tRNA-Cys

1TUI (A)

1U0B* (A)

2616

10.0

7.2

13.3

13.0

13.2

19.0

50.3

47.7

X

1C0A (A:B)

E. coli aspartyl-tRNA synthetase

tRNA-Asp

1EQR (A)

1EFW* (C)

4504

1.6

1.8

1.6

1.8

1.7

70.8

84.0

92.0

S

1QTQ (A:B)

E. coli glutaminyl-tRNA synthetase

tRNA-Gln

1NYL (A)

3KNH* (Y)

5202

1.6

4.8

1.8

6.4

4.0

41.3

86.7

93.0

S

2BTE (A:B)

T. thermophilus leucyl-tRNA synthetase

tRNA-Leu

1OBC (A)

2NQP* (F)

3430

1.2

4.6

1.3

4.1

2.5

46.2

77.1

68.4

R

2DRB (A:B)

A. fulgidus CCA-adding enzyme

tRNAminiCCA

1UET (A)

3Q1Q* (C)

3198

1.1

3.4

1.8

4.2

2.5

22.0

86.8

87.8

S

2FMT (A:C)

E. coli methionyl-tRNAfmet transformylase

tRNAfmet

1FMT (A)

3CW6 (A)

2940

1.2

2.3

0.9

2.5

1.7

44.8

91.2

96.1

R

2ZZM (A:B)

M. jannaschii tRNA (guanine(37)-N1)-methyltransferase Trm5b

tRNA-Leu

2YX1 (A)

1WZ2* (C)

4523

15.1

4.6

20.0

6.4

12.9

43.6

74.5

73.9

X

3HL2 (AA'BB':E)

H. sapiens selenium transferase

tRNA-Sec

3BC8 (AA'A''A''')

3RG5 (A)

2186

0.6

5.2

1.3

6.0

4.3

39.4

98.0

98.9

R

3VJR (A:B)

E. coli peptidyl-tRNA hydrolase

tRNA CCA-acceptor

2PTH (A)

1NJM* (5)

1354

0.8

3.7

0.8

3.8

2.0

14.3

95.9

97.9

R

(B) Ribosomal proteins (3)

1DFU (P:MN)

E. coli ribosomal protein L25

5s rRNA

1B75 (A)

364D (CB)

1690

3.0

5.3

3.0

4.4

3.7

14.3

73.4

70.4

X

1FEU (A:BC)

T. thermophilus ribosomal protein L5

5s rRNA

2J01 (Z)

364D* (BC)

1595

2.1

3.3

2.4

2.8

2.6

55.1

82.1

80.7

S

1MMS (A:C)

T. maritima ribosomal protein L11

23S rRNA fragment

2K3F (A)

3I9C* (A:1080-1129)

2455

3.5

1.6

4.1

1.6

3.3

35.6

65.2

62.3

X

(C) Duplex RNA (4)

1OOA (A:C)

M. musculus NF-kappaB p50

aptamer RNA

1LE5 (B)

2JWV* (A)

1909

6.2

6.7

5.5

7.0

6.3

50.0

64.1

62.7

X

1R3E (A:C)

T. maritime pseudouridine synthase TruB

tRNA fragment

1ZE1 (A)

1EHZ (A:49-65)

3680

2.0

4.9

3.3

4.9

3.6

50.0

82.9

76.4

X

2R8S (LH:R)

M. musculus synthetic FAB

ribozyme

2HFF (AB)

1HR2 (A)

2510

1.6

4.3

2.9

2.1

2.5

50.9

87.1

93.8

S

3SNP (A:C)

O. cuniculus iron regulatory protein 1

ferritin H IRE RNA

2B3Y (A)

1AQO* (A)

2872

0.7

3.8

14.5

3.3

12.8

31.3

44.2

40.2

X

(D) Single-stranded RNA (4)

1JBS (A:C)

A. restrictus restrictocin

SRD RNA analogue

1AQZ (A)

1Q9A (A)

1310

0.7

3.4

0.6

3.2

1.9

62.1

97.0

98.9

R

1WSU (A:E)

M. thermoacetica elongation factor SelB

SECIS RNA

1LVA (A)

2RLU (A)

940

0.7

4.2

0.5

1.1

0.8

73.7

98.0

98.5

R

1ZBH (AD:E)

H. sapiens exonuclease ERI1

histone mRNA

1ZBU (AD)

1JU7 (A)

1760

0.6

3.6

0.6

3.4

2.0

72.7

49.6

49.8

R

2BH2 (A:C)

E. coli methyltransferase RumA

23S rRNA

1UWV (A)

1JZX* (A:1915-1951)

4491

1.4

9.8

0.7

10.5

6.0

30.4

86.0

93.5

R

II. Unbound-Bound (95)

(A) Complexes with tRNA (16)

1F7U (A:B)

S. cerevisiae arginyl-tRNA synthetase

tRNA-Arg

1BS2 (A)

5767

2.0

 

2.2

 

79.2

75.1

S

1H3E (AA':B)

T. thermophilus tyrosyl-tRNA synthetase

tRNA-Tyr

1H3F (AB)

3758

7.7

 

4.5

 

68.3

62.6

X

1H4S (AB:T)

T. thermophilus prolyl-tRNA synthetase

tRNA-Pro

1HC7 (AB)

2480

1.0

 

0.9

 

88.6

94.5

R

1J1U (AA':B)

M. jannaschii tyrosyl-tRNA synthetase

tRNA-Tyr

1U7D (AB)

2240

1.3

 

0.8

 

73.5

71.6

R

1N78 (A:C)

T. thermophilus glutamyl-tRNA synthetase

tRNA-Glu

1J09 (A)

4510

1.9

 

1.4

 

86.4

92.4

R

1QF6 (A:B)

E. coli threonyl-tRNA synthetase

tRNA-Thr

1EVL (A)

4602

0.8

 

0.7

 

96.6

98.5

R

1SER (AB:T)

T. thermophilus seryl-tRNA synthetase

tRNA-Ser

1SES (AB)

2290

1.7

 

2.4

 

91.7

95.9

S

1U0B (B:A)

E. coli cysteinyl-tRNA synthetase

tRNA-Cys

1LI5 (B)

4560

0.7

 

1.0

 

97.7

98.9

R

1VFG (B:D)

A. aeolicus CCA-adding enzyme

tRNA

4WBY (A)

1664

1.6

 

1.4

 

90.8

95.1

R

2AZX (AA':C)

H. sapiens tryptophanyl-tRNA synthetase

tRNA-Trp

1R6U (AB)

2130

0.8

 

0.6

 

91.5

96.5

R

2FK6 (A:R)

B. subtilis RNase Z

tRNA-Thr

1Y44 (A)

1530

0.7

 

0.8

 

97.6

98.8

R

3ADB (A:C)

M. jannaschii O-phosphoseryl-tRNA kinase

tRNA-Sec

3A4M (A)

3099

22.4

 

27.3

 

72.8

70.2

X

3AMT (A:B)

A. fulgidus agmatinylcytidine synthetase TiaS

tRNA-Ile

3AU7 (A)

3821

0.8

 

0.7

 

95.6

93.6

R

4YCP (A:B)

E. coli tRNA-dihydrouridine synthase C

tRNA-Trp

4BFA (A)

2151

0.4

 

6.8

 

99.8

99.9

X

4YVJ (AB:C)

H. influenzae tRNA methyltransferase D

tRNA

3AXZ (AA')

2313

0.7

 

1.3

 

96.0

98.4

R

5HR7 (A:D)

E. coli RNA methyltransferase RlmN

tRNA-Glu

3RFA (A)

3450

1.4

 

1.3

 

93.7

96.7

R

(B) Ribosomal proteins (2)

1SDS (C:FF')

M. jannaschii 50S ribosomal protein L7Ae

box H/ACA sRNA

1XBI (A)

1200

0.3

 

0.4

 

100.0

100.0

R

2HW8 (A:B)

T. thermophilus ribosomal protein L1

mRNA

1AD2 (A)

2401

6.7

 

5.1

 

64.6

47.4

X

(C) Duplex RNA (32)

1MSW (D:R)

Phage T7 RNA polymerase

RNA transcript

1ARO (P)

1830

3.5

 

3.5

 

57.1

54.1

X

1N35 (A:BC)

Reovirus polymerase

dsRNA

1MUK (A)

3240

0.5

 

0.9

 

99.3

99.7

R

1Q2R (AB:E)

Z. mobilis guanine transglycosylase

20-mer tRNA fragment

1R5Y (AA')

3006

0.6

 

1.6

 

98.0

99.0

S

1WNE (A:BC)

Foot-and-mouth disease virus polymerase

template-primer RNA decanucleotide

1U09 (A)

3080

0.7

 

0.6

 

97.2

99.0

R

1YVP (B:EFH)

X. laevis Ro autoantigen

Y RNA

1YVR (A)

4207

1.4

 

1.3

 

90.6

95.2

R

1ZBI (A:CD)

B. halodurans RNase H

A form RNA

1ZBF (A)

1675

0.6

 

0.6

 

98.7

99.5

R

2AZ0 (AB:CD)

Flock house virus B2

siRNA

2B9Z (AB)

2264

1.3

 

1.0

 

85.5

93.3

R

2BGG (A:PQ)

A. fulgidus PIWI

siRNA

1W9H (A)

2240

0.9

 

0.8

 

96.5

98.2

R

2EZ6 (AB:CD)

A. aeolicus RNase III

28-mer RNA

1JFZ (AB)

5193

1.0

 

0.8

 

95.5

84.9

R

2F8S (AB:CD)

A. aeolicus argonaute

siRNA

1YVU (A)

990

1.9

 

1.5

 

77.4

78.3

S

2GJW (AB:EFH)

A. fulgidus splicing endonuclease

bulge-helix-bulge RNA

1R0V (AB)

3243

1.0

 

1.0

 

83.0

91.7

R

2GXB (A:EF)

H. sapiens Z alpha domain of adenosine deaminase

dsRNA

1QGP (A)

768

1.1

 

0.7

 

87.9

90.9

R

2QUX (AB:C)

Pseudomonas phage PP7 coat protein

hairpin RNA

2QUD (AB)

1754

0.9

 

0.5

 

96.9

98.4

R

2Y8W (A:B)

T. thermophilus endoribonuclease Cse3

hairpin RNA

1WJ9 (A)

3258

1.1

 

3.1

 

95.5

97.3

X

2ZKO (AB:CD)

NS1 protein of influenza A

A-form dsRNA

2Z0A (AB)

2466

0.6

 

0.8

 

97.7

98.8

R

3BSN (A:PT)

Norwalk virus polymerase

synthetic RNA

1SH3 (A)

3111

1.3

 

1.9

 

90.9

95.2

S

3DD2 (H:B)

H. sapiens thrombin

26-mer RNA

1JOU (D)

1822

0.6

 

0.5

 

96.5

98.1

R

3EQT (AB:CD)

H. sapiens helicase DHX58

dsRNA

2W4R (AA')

2705

1.2

 

1.2

 

47.9

42.5

R

3FTE (A:CD)

A. aeolicus methyltransferase KsgA

rRNA

3FTD (A)

836

1.4

 

1.1

 

89.7

94.9

R

3KS8 (AB:EF)

R. ebolavirus polymerase cofactor VP35

dsRNA

3KS4 (AB)

1663

0.6

 

0.4

 

49.8

50.1

R

3MOJ (B:A)

B. subtilis helicase dbpA

E.coli 23S rRNA fragment

2G0C (A)

1758

1.0

 

1.0

 

94.5

97.6

R

3O3I (X:A)

H. sapiens Hiwi1 PAZ domain

piRNA

2L5C (A)

923

2.1

 

2.7

 

79.0

84.5

S

3OIJ (AB:C)

S. cerevisiae methyltransferase

SSU rRNA

3OII (AB)

2070

0.8

 

1.7

 

97.0

98.5

S

3OL6 (A:BCD)

Poliovirus polymerase

synthetic RNA

1RA6 (A)

4174

0.8

 

1.1

 

94.9

97.8

R

3RW6 (A:H)

H. sapiens nuclear RNA export factor 1

CTE RNA

3RW7 (A)

2699

13.5

 

19.0

 

66.4

64.4

X

4ERD (AB:CD)

T. thermophila p65 C-terminal domain

stem IV of telomerase RNA

4EYT (AB)

3280

1.5

 

1.2

 

47.0

46.5

R

4FVU (A:BC)

Lassa virus exonuclease

dsRNA

3Q7C (A)

1240

1.0

 

0.7

 

97.2

98.5

R

4IG8 (A:BC)

H. sapiens oligoadenylate synthetase 1

dsRNA

1PX5 (A)

2914

2.4

 

2.8

 

79.0

74.4

S

4ILL (AB:RC)

S. solfataricus endoribonuclease Cas6

CRISPR RNA

4ILR (AA')

7074

0.9

 

0.9

 

96.3

98.1

R

4ZT0 (A:B)

S. pyogenes CRISPR-associated endonuclease Cas9

single-guide RNA

4CMP (A)

10845

29.6

 

22.0

 

45.6

43.1

X

5ED1 (A:BC)

H. sapiens ADAR2

S. cerevisiae dsRNA

1ZY7 (A)

2403

1.1

 

2.3

 

95.4

97.5

S

5F5H (A:C)

M. musculus Roquin-1

Ox40 3'-UTR

4QI0 (A)

1618

0.5

 

0.6

 

99.2

99.6

R

(D) Single-stranded RNA (45)

1AV6 (A:B)

Vaccinia virus cap-specific mRNA methyltransferase

M7G capped RNA

1B42 (A)

844

0.5

 

0.4

 

99.1

99.6

R

1C9S (L:W1-7)

G. stearothermophilus TRAP

ssRNA

2EXT (A)

1027

0.3

 

0.2

 

100.0

100.0

R

1CVJ (A:M)

H. sapiens poly(A)-binding protein

polyA

4F25 (A)

2822

2.7

 

3.9

 

93.4

93.9

X

1G2E (A:B)

H. sapiens RRM domain of the HuD protein

class II ARE fragment

4EGL (A)

2776

0.9

 

0.6

 

49.8

49.8

R

1K8W (A:B)

E. coli pseudouridine synthase B

T stem-loop RNA

1R3F (A)

2973

1.9

 

1.3

 

80.8

90.3

R

1KQ2 (ABHIKM:R)

S. aureus Hfq

7-mer RNA

1KQ1 (ABHIKM)

3026

0.6

 

0.5

 

81.9

91.8

R

1M5O (C:B)

H. sapiens U1 Snp A

hairpin ribozyme

1OIA (A)

1770

1.2

 

0.9

 

96.6

98.1

R

1M8V (AM:O)

P. abyssi Sm

uridine heptamer

1H64 (AM)

1290

0.6

 

0.4

 

62.2

61.2

R

1M8W (A:CE)

H. sapiens pumilio-homology domain

Nre1-19 RNA

1M8Z (A)

2110

0.8

 

0.7

 

90.9

96.0

R

1UVI (A:D)

phi6 RNA polymerase

6-mer RNA

1HHS (A)

1814

0.2

 

0.2

 

100.0

100.0

R

1WPU (A:C)

B. subtilis HutP antitermination protein

hut mRNA

1WPV (A)

1360

0.2

 

0.2

 

100.0

100.0

R

2A8V (B:E)

E. coli RHO

Cytosine rich RNA

1A8V (B)

720

1.0

 

1.6

 

94.7

97.7

S

2ASB (A:B)

M. tuberculosis Nus A antiterminator

BoxC rRNA

1K0R (A)

2320

1.1

 

0.8

 

91.8

96.4

R

2GIC (A:R)

VSV nucleocapsid

viral genomic RNA

2QVJ (A)

2000

1.3

 

0.9

 

91.9

95.7

R

2IX1 (A:B)

E. coli RNase II

polyA

2IX0 (A)

4160

1.6

 

0.9

 

86.2

93.3

R

2JEA (AB:C)

S. solfataricus exosome

substrate RNA

2JE6 (AB)

1533

0.3

 

0.3

 

99.8

99.9

R

2JLU (A:C)

Dengue virus serine protease subunit NS3

ssRNA

2JLQ (A)

1925

2.1

 

2.8

 

74.3

78.1

S

2PY9 (B:E)

H. sapiens poly(rC)-binding protein 2

human telomeric RNA

2JZX (A:1-73)

1060

1.4

 

1.6

 

85.5

92.0

R

2Q66 (A:X)

S. cerevisiae poly(A) polymerase

polyA

2HHP (A)

1811

1.9

 

2.1

 

85.0

91.5

S

2R7R (A:X)

Rotavirus polymerase VP1

RNA

2R7Q (A)

1955

0.2

 

1.9

 

98.7

99.3

S

2XGJ (A:C)

S. cerevisiae Mtr4

polyA

4U4C (A)

1389

4.1

 

3.1

 

71.5

65.5

X

2XNR (A:C)

S. cerevisiae Nab3-RRM

UCUU recognition sequence

2XNQ (A)

926

1.0

 

1.2

 

94.3

97.4

R

2XZO (A:D)

H. sapiens Upf1 helicase

polyU

2XZP (A)

2006

6.2

 

5.0

 

57.2

54.2

X

3AEV (B:C)

P. horikoshii Dim2p

P. horikoshii 16S rRNA fragment

2E3U (A)

2416

0.7

 

0.5

 

97.4

99.0

R

3BX2 (A:C)

S. cerevisiae PUF4

3' UTR binding sequence

3BWT (A)

2467

0.6

 

0.5

 

98.5

99.3

R

3D2S (A:E)

H. sapiens MBNL1 ZnF3/4

pre-mRNA

3D2Q (A)

569

0.8

 

0.6

 

97.0

98.7

R

3MDG (AB:C)

H. sapiens CFI(m)25

pre-mRNA

3BAP (AA')

1069

0.5

 

0.9

 

96.5

98.1

R

3NMR (A:B)

H. sapiens CUG-binding protein 1

UGU-rich mRNA

2DHS (A)

1096

2.7

 

2.2

 

43.0

39.7

S

3O8C (A:C)

HCV NS3 helicase

polyU

3O8B (A)

1909

1.0

 

1.1

 

94.6

97.5

R

3PF4 (B:R)

B. subtilis CspB

ssRNA

1CSP (A)

963

0.5

 

0.4

 

98.5

99.4

R

3QJJ (A:Q)

P. horikoshii RAMP Protein

CRISPR repeat RNA

3UFC (X)

3191

1.0

 

1.0

 

96.0

98.3

R

3RC8 (A:E)

H. sapiens helicase SUPV3L1

RNA fragment

3RC3 (A)

1471

1.1

 

0.8

 

92.3

96.3

R

4E78 (A:PT)

HCV polymerase

RNA primer-template pair

4E76 (A)

2100

0.7

 

0.8

 

98.4

99.4

R

4H5P (AB:E)

Rift valley fever virus nucleocapsid

polyU

3LYF (AB)

4482

0.9

 

2.1

 

42.5

42.6

S

4HOR (A:X)

H. sapiens IFIT

polyC

4HOQ (A)

1747

3.1

 

2.4

 

68.7

72.5

S

4J7M (A:B)

M. musculus Dom3Z

polyU

4J7N (A)

1268

0.3

 

0.3

 

99.7

99.9

R

4M59 (AB:CD)

Z. mays chloroplast ppr10

psaJ RNA

4M57 (AA')

7842

10.5

 

7.1

 

30.1

26.1

X

4MDX (AB:C)

B. subtilis mRNA interferase MazF

mRNA

1NE8 (AA')

2127

0.7

 

1.6

 

98.4

86.4

S

4N2Q (A:B)

B. distachyon thylakoid assembly 8

Zm4 13-mer RNA

4ME2 (A)

814

2.3

 

1.3

 

78.6

82.3

R

4QU6 (A:B)

H. sapiens GRSF1

synthetic RNA

2LMI (A)

696

2.5

 

2.4

 

80.8

80.6

S

5BUD (A:B)

C. albicans decapping nuclease RAI1

polyU

5BTH (A)

1262

0.5

 

1.2

 

99.5

99.8

R

5DET (AB:PQ)

H. sapiens RBPMS

CAC containing ssRNA

5CYJ (AB)

2137

1.2

 

1.6

 

46.9

47.6

S

5EIM (A:C)

S. pombe YTH domain of spMmi1

synthetic RNA

5H8A (A)

1529

0.6

 

1.3

 

98.2

99.3

R

5ELS (AC:HI)

H. sapiens KH domain of T-STAR

synthetic RNA

5EL3 (AB)

2313

1.5

 

2.9

 

47.7

49.1

S

5EX7 (A:B)

D. melanogaster Brat NHL domain

hunchback mRNA

4ZLR (A)

1639

0.4

 

0.6

 

99.8

99.9

R

III. Bound-Unbound cases (10)

(A) Complexes with tRNA (2)

2ZM5 (A:C)

E. coli iso-pent-enyl-transferase

tRNA-Phe

3L0U (A)

3936

 

4.2

6.5

 

 

 

3ZJT (A:B)

E. coli leucyl-tRNA synthetase

tRNA-Leu

2NQP (F)

4322

 

2.8

2.9

 

 

 

(C) Duplex RNA (5)

1HQ1 (A:B)

E. coli SRP

4.5S RNA domain IV

 

1DUH (A)

1364

 

38.3

30.4

 

 

 

1JID (A:B)

H. sapiens SRP19

SRP RNA

 

1D4R (A)

1436

 

2.6

4.0

 

 

 

 

2OZB (AB:C)

H. sapiens ribonucleoprotein

U4snRNA

2XEB (AB)

2569

 

11.0

12.5

 

 

 

2PJP (A:B)

E. coli SelB

SECIS RNA

1MFK (A)

1300

 

2.5

3.6

 

 

 

3BT7 (A:C)

E. coli methyltransferase TrmA

T-arm analogue

1EVV (A)

2230

 

3.1

3.5

 

 

 

(D) Single-stranded RNA (3)

1LNG (A:B)

M. jannaschii SRP19

7S SRP RNA

1Z43 (A)

2367

 

2.0

2.1

 

 

 

2I82 (A:E)

E. coli pseudouridine synthase RluA

tRNA-Phe

3L0U (A:26-43)

3018

 

4.2

4.7

 

 

 

3IEV (A:D)

A. aeolicus GTPase era

16S rRNA

1SDR (B)

2273

 

7.6

8.4

 

 

 

aFour letter PDB code of the protein-RNA complexes used in the benchmark with the chain id of the protein and the RNA molecules in the parenthesis. For structures solved by NMR (shown in bold) the closet model to the average structure of the ensemble was considered as the reference structure for structural alignment. Symmetry related chains are primed (For example, A' and B' in 3HL2). If the Unbound RNA structure is taken from another complex they are marked with * (For example, in 3I9C nucleotides from 1080 to 1129 are considered).

bSurface area buried between protein and RNA upon complexation.

Crmsd calculated considering the equivalent Cα atoms.

drmsd calculated considering the equivalent P atoms.

ermsd calculated considering the equivalent interface atoms.