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: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL 1 1
2 THR 0.65 0.714286
3 DAL 0.611111 0.882353
4 ALA 0.611111 0.882353
5 ILE 0.565217 0.727273
6 HGY 0.473684 0.608696
7 DBB 0.454545 0.681818
8 ABA 0.454545 0.681818
9 LEU 0.44 0.772727
10 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: 25
This union binding pocket(no: 1) in the query (biounit: 1wk8.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC NBU 0.007139 0.4212 None
2 3IT7 TLA 0.0156 0.40534 2.74725
3 4RDN 6MD 0.01543 0.40387 2.99401
4 1QFY FAD 0.02904 0.40904 3.09278
5 1QFY NAP 0.02904 0.40904 3.09278
6 1EU1 GLC 0.001868 0.40493 3.60825
7 4UYW H1S 0.006999 0.4048 4.63918
8 2AMT 1AA 0.02019 0.40647 5.03145
9 5H5J FAD 0.01606 0.4019 5.15464
10 3S6X SIA GAL BGC 0.0007307 0.46956 5.6701
11 4W6Z 8ID 0.04258 0.40037 6.70103
12 4RL4 PPV 0.003023 0.44549 7.2165
13 3MHP FAD 0.01695 0.40076 7.69231
14 1VBO MAN MAN MAN 0.01211 0.40456 7.73196
15 3PNL ADP 0.01597 0.4071 8.76289
16 3B6R CRN 0.02004 0.41663 9.27835
17 5AHO TLA 0.01899 0.40901 9.27835
18 4M1U MBG A2G 0.0229 0.40087 11.4286
19 5AHW CMP 0.01455 0.40015 14.966
20 5AGR A52 0.0000003541 0.56766 20.1031
21 4K47 WMP 0.000004518 0.5641 22.3958
22 1WK9 TSB 0.000008027 0.54904 28.0822
23 2V0C ANZ 0.00000006125 0.58428 29.8969
24 2AJH MET 0.0000009142 0.61442 34.0206
25 2WFG ZZB 0.000002171 0.58845 38.1443
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