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Receptor
PDB id Resolution Class Description Source Keywords
1UE0 2 Å EC: 6.1.1.5 ISOLEUCYL-TRNA SYNTHETASE EDITING DOMAIN COMPLEXED WITH L- VALINE THERMUS THERMOPHILUS AMINOACYL-TRNA SYNTHETASE CP1 EDITING STRUCTURAL GENOMICS NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI LIGASE
Ref.: CRYSTAL STRUCTURES OF THE CP1 DOMAIN FROM THERMUS THERMOPHILUS ISOLEUCYL-TRNA SYNTHETASE AND ITS COMPLEX WITH L-VALINE. J.BIOL.CHEM. V. 279 8396 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VAL A:400;
Valid;
none;
submit data
117.146 C5 H11 N O2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WK8 1.7 Å EC: 6.1.1.5 ISOLEUCYL-TRNA SYNTHETASE EDITING DOMAIN COMPLEXED WITH THE PRE-TRANSFER EDITING SUBSTRATE ANALOGUE, VAL-AMS THERMUS THERMOPHILUS EDITING CP1 ISOLEUCYL-TRNA SYNTHETASE FIDELITY THERMUS THERMOPHILUS TRANSLATION AMINO ACID STRUCTURAL GENOMICSRIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES LIGASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE RECOGNITION BY THE EDITING DOMAIN OF ISOLEUCYL-TRNA SYNTHETASE J.MOL.BIOL. V. 359 901 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1WK8 - VMS C15 H23 N7 O7 S CC(C)[C@@H....
2 1WNZ - 2VA C15 H23 N7 O4 CC(C)[C@@H....
3 1UE0 - VAL C5 H11 N O2 CC(C)[C@@H....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1WK8 - VMS C15 H23 N7 O7 S CC(C)[C@@H....
2 1WNZ - 2VA C15 H23 N7 O4 CC(C)[C@@H....
3 1UE0 - VAL C5 H11 N O2 CC(C)[C@@H....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1WK8 - VMS C15 H23 N7 O7 S CC(C)[C@@H....
2 1WNZ - 2VA C15 H23 N7 O4 CC(C)[C@@H....
3 1UE0 - VAL C5 H11 N O2 CC(C)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VAL; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL 1 1
2 THR 0.65 0.714286
3 ALO 0.65 0.714286
4 ALA 0.611111 0.882353
5 DAL 0.611111 0.882353
6 ILE 0.565217 0.727273
7 HGY 0.473684 0.608696
8 AKB 0.454545 0.681818
9 DBB 0.454545 0.681818
10 ABA 0.454545 0.681818
11 LEU 0.44 0.772727
12 CDV 0.407407 0.607143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WK8; Ligand: VMS; Similar sites found with APoc: 95
This union binding pocket(no: 1) in the query (biounit: 1wk8.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC NBU None
2 1NNU NAD 2.06186
3 1NNU TCT 2.06186
4 3WDM ADN 2.57732
5 3LCC SAH 2.57732
6 1X1T NAD 2.57732
7 5K6A NAP 2.57732
8 3JQ7 NAP 2.57732
9 5EIN NAP 2.57732
10 4CLR NAP 2.57732
11 2P3V SRT 2.57732
12 1D1T NAD 2.57732
13 4CLO NAP 2.57732
14 2C91 NAP 2.57732
15 3JQB NAP 2.57732
16 6E8I PTR 2.95858
17 4RDN 6MD 2.99401
18 1QFY FAD 3.09278
19 1QFY NAP 3.09278
20 2O07 MTA 3.09278
21 3C3N FMN 3.09278
22 5W7M SAH 3.09278
23 1FND A2P 3.09278
24 1FND FAD 3.09278
25 2O07 SPD 3.09278
26 5XWC 8GL 3.60825
27 5XWC NAP 3.60825
28 5XWC 2IT 3.60825
29 1EU1 GLC 3.60825
30 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 4.12371
31 2RC5 FAD 4.12371
32 1LLU NAD 4.12371
33 1X7D NAD 4.63918
34 4UYW H1S 4.63918
35 3VYW SAM 4.63918
36 4QVB F42 4.7619
37 2HNK SAH 5.02092
38 2AMT 1AA 5.03145
39 4LHD GLY 5.15464
40 5W8E ADE 5.15464
41 1EWY FAD 5.15464
42 5IKH 6BW 5.15464
43 1PVN MZP 5.15464
44 5H5J FAD 5.15464
45 3S6X SIA GAL BGC 5.6701
46 5BUK FAD 5.6701
47 3THR C2F 5.6701
48 5LOG SAH 5.6701
49 6BQ6 TER 5.6701
50 5W7K SAH 5.6701
51 5YW5 ADE 6.14525
52 5GUD NDP 6.18557
53 5GUD 2IT 6.18557
54 4W6Z 8ID 6.70103
55 1SM4 FAD 6.70103
56 1USF FMN 6.74157
57 1USF NAP 6.74157
58 3VET CP 7.2165
59 3VET TOY 7.2165
60 3VET ADP 7.2165
61 4RL4 PPV 7.2165
62 3MHP FAD 7.69231
63 1T9M FMN 7.73196
64 1SJD NPG 7.73196
65 1VBO MAN MAN MAN 7.73196
66 3BGD SAH 7.73196
67 5L3R GCP 7.73196
68 4QTB 38Z 7.73196
69 1PNF NDG NAG 8.24742
70 3PNL ADP 8.76289
71 3FPF TNA 8.76289
72 3FPF MTA 8.76289
73 1U3U NAD 8.76289
74 1U3U BNF 8.76289
75 3B6R CRN 9.27835
76 3NB0 G6P 9.27835
77 5AHO TLA 9.27835
78 5LXT GTP 9.79381
79 4HMT FMN 11.3402
80 4HMT NNV 11.3402
81 5T0K SAM 11.3402
82 4M1U MBG A2G 11.4286
83 3NZW BOC TY5 ALA RE0 ABN 13.4021
84 5KOK SAH 13.4021
85 5AHW CMP 14.966
86 5Y6Q FAD 17.9012
87 5Y6Q MCN 17.9012
88 5AGR A52 20.1031
89 5FOM A2H 21.134
90 4K47 WMP 22.3958
91 1WK9 TSB 28.0822
92 2V0C ANZ 29.8969
93 2AJH MET 34.0206
94 2WFG ZZB 38.1443
95 3SWC SAH 41.6667
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