Computational Structural Biology Lab

Department of Biotechnology
Indian Institute of Technology Kharagpur

Supplementary Information: Protein-RNA docking benchmark version 3.0 (PRDBv3.0)

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.)

Dataset of protein-RNA binding affinity benchmark.

Pfam domain details on protein-RNA docking benchmark version 3.0.

 

Table S1: A non-redundant docking benchmark dataset of protein-RNA complexes.

Bounda

Unbound (PDB ID)a

BSA (Å)b

RMSD (Å)

GDT_TS

LGA_S

Category

PDB ID

Protein

RNA

Protein

RNA

Cα-rmsdc

P-rmsdd

i-rmsde

P

Cα+P

I. Unbound-Unbound cases (27)

(A) Complexes with tRNA (13)

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

85.4

92.8

R

1B23 (P:R)

T. aquaticus EF-TU

E. coli tRNA-Cys

1TUI (A)

1U0B* (A)

2616

10

7.2

13.3

13

13.2

50.3

47.7

F

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

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

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

77.1

68.4

R

2DRB (A:B)

A. fulgidus CCA-adding enzyme

tRNAmini CCA

1UET (A)

3Q1Q* (C)

3198

1.1

3.4

1.8

4.2

2.5

86.8

87.8

S

2FMT (A:C)

E. coli methionyl-tRNAfmet transformylase

tRNA-fmet

1FMT (A)

3CW6 (A)

2940

1.2

2.3

0.9

2.5

1.7

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

6.4

12.9

74.5

73.9

F

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

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

95.9

97.9

R

5X6B (IJEF:P)

M. jannaschii SepCysE-SepCysS

tRNA-Cys

3WKR (ABCD)

2ZZN* (C)

4240

0.6

3.2

1.2

6.4

3.5

99.1

99.6

R

6LVR (C:D)

A. thaliana PRORP1

yeast tRNA-Phe

4G24 (A)

1I9V (A)

1055

3.4

1.3

4.4

1.1

4.0

70.3

67.3

F

7YSE (AC:E)

E. coli Glycine--tRNA

tRNA-Gly

7EIV (AC)

7F36* (E)

9045

3.5

6.0

4.6

5.9

4.7

82.4

80.6

F

(B) Ribosomal proteins (4)

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

73.4

70.4

F

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

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

65.2

62.3

F

3IEV (A:D)

A. aeolicus GTPase era

16S rRNA

7C1O (A)

1SDR (B)

2273

0.5

7.6

0.5

8.4

4.5

98.7

99.5

R

(C) Duplex RNA (6)

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

64.1

62.7

F

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

82.9

76.4

F

2R8S (LH:R)

M. musculus synthetic FAB

ribozyme

2HFF (AB)

1HR2 (A)

2510

1.6

4.3

2.9

2.1

2.5

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

44.2

40.2

F

2OZB (AB:C)

H. sapiens Ribonucleoprotein

U4snRNA

2JNB (A)

2XEB (A)

2569

1.9

11.0

1.9

13.0

19.0

80.7

90.3

S

7P0V (A:B)

H. sapiens SF3A1 ubiquitin-like domain

U1 snRNA SL-4

7P08 (A)

8ID2* (C)

1210

1.5

1.1

1.7

0.9

1.4

87.6

94.3

S

(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

97.0

98.9

R

1WSU (A:E)

M. thermoacetica elongation factor Sel B

SECIS RNA

1LVA (A)

2RLU (A)

940

0.7

4.2

0.5

1.1

0.8

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

49.6

49.8

R

2BH2 (A:C)

E. coli methyltransferase Rum A

23S rRNA

1UWV (A)

1JZX* (A:1915-1951)

4491

1.4

9.8

0.7

11.0

6.0

86.0

93.5

R

II. Unbound-Bound (160)

(A) Complexes with tRNA (25)

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

F

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

F

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

F

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

5B63 (A:B)

E.coli arginyl-tRNA synthetase

tRNA-Arg

5YYM (A)

 

3360

1.2

1.5

85.6

90.9

S

5T8Y (B:X)

B. subtilis subsp. epoxyqueuosine reductase

anticodon stem loop of tRNA-Tyr

5D08 (A)

697

0.4

0.3

96.0

96.6

R

5WT1 (A:C)

P. abyss Trm5a

tRNA Phe

5HJI (A)

4824

11.5

12.1

69.6

73.2

F

5ZW4 (A:D)

B. subtilis subsp. TrmR

tRNA fragment

5ZW3 (A)

762

0.6

0.9

98.2

99.3

R

7E8O (AB:X)

P. bacterium PRORP

pre-tRNA-His

7E8K (AB)

801

1.8

1.0

89.0

92.6

R

7K98 (ABDE:CF)

M. tuberculosis PheRS

tRNA-Phe

7DAW (AA'BB')

7115

1.5

7.9

90.4

94.0

F

7MJW (A:M)

B. uniformis methylated MiaB

tRNA

7MJZ (A)

2677

1.4

1.5

88.2

93.9

S

8H1B (A:C)

S. aureus rRNA methylase YtqB

tRNA

8H1A (A)

1397

0.9

1.9

95.0

97.6

S

8JOZ (A:B)

E. coli CmoM

tRNA-Ser

4HTF (A)

1906

0.6

1.1

94.4

95

R

(B) Ribosomal proteins (4)

1G1X (ABC:DE)

T. thermophilus ribosomal proteins S6, S15, S18

16S rRNA

1CQM (A)

4945

0.9

1.1

93.1

95.1

R

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

F

5WTY (A:C)

S. cerevisiae nucleolar protein 9

18s rRNA

5SVD (B)

3205

2.5

2.6

75.8

80.2

S

(C) Duplex RNA (51)

1MSW (D:R)

Phage T7 RNA polymerase

RNA transcript

1ARO (P)

1830

3.5

3.5

57.1

54.1

F

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)

F. 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

F

2ZKO (AB:CD)

NS1 protein of influenza A

A-form dsRNA

2Z0A (AB)

2466

0.6

0.8

97.7

98.8

R

3A6P (AC:DE)

H. sapiens exp-5:Ran GTP

pre-microRNA

5YU6 (A)

4223

1.2

1.4

91.8

96.4

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

F

3ZC0 (AA'BB'CC'DD':MM')

A. fulgidus C3PO

duplex RNA

3ZC1 (ABCDEFGH)

2324

0.5

0.5

98.6

99.2

R

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

45.6

43.1

F

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

5WTK (A:B)

L. shahii CRISPR-associated endoribonuclease C2c2

crRNA

5WTJ (A)

 

8811

4.9

4.0

60.5

65.2

F

5ZQ8 (A:D)

S. pneumoniae RlmCD

23S rRNA U747 stemloop

5XJ1 (A)

1992

1.5

1.2

86.4

93.7

R

6D12 (B:C)

H. sapiens xRRM domain of human Larp7

7SK stem-loop 4 RNA

5KNW (A)

1428

2.1

1.6

79.1

88.2

S

6DCB (A:B)

H. sapiens methylphosphate capping enzyme

5' end of 7SK RNA

5UNA (A)

697

0.7

0.3

95.0

95.8

R

6FQ3 (A:B)

D. rerio E3 ubiquitin-protein ligase TRIM71

lin-29A 5'UTR

6FPT (A)

986

7.9

2.0

72.5

74.7

S

6SY4 (AB:C)

E. coli TetR

TetR-binding aptamer K1

3ZQI (AB)

1702

1.7

2.0

82.1

91.0

S

6PZQ (AB:IJ)

HRSV matrix M2-1

Gene-End RNA

6G0Y (AC)

668

0.9

0.5

97.6

99.2

R

6RTI (A:X)

H. sapiens GCPII

A9gRNA aptamer

2C6C (A)

3147

0.4

0.6

99.6

99.9

R

6ZDP (A:B)

C. tropicalis telomerase reverse transcriptase

TWJ fragment of telomeric RNA

6ZD6 (A)

2629

4.1

8.4

60.7

62.0

F

7KFN (AD:BC)

H. sapiens ADAR2

Gli1 8AZ 23mer dsRNA

1ZY7 (AB)

2724

0.9

1.6

97.2

98.6

S

7KKV (A:B)

A. halodurans OapB protein

OLE RNA target

7K9B (A)

 

1365

0.7

0.7

88.3

89.9

R