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 |
||||||
Cα |
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 |
|||