Receptor
PDB id Resolution Class Description Source Keywords
2V6K 1.3 Å EC: 5.2.1.2 STRUCTURE OF MALEYL PYRUVATE ISOMERASE, A BACTERIAL GLUTATHIONE-S-TRANSFERASE IN ZETA CLASS, IN COMPLEX WITH S UBSTRATE ANALOGUE DICARBOXYETHYL GLUTATHIONE RALSTONIA SP. GLUTATHIONE-S-TRANSFERASE GST PLASMID PYRUVATE BACTERIAL ISOMERASE BIODEGRADATION MALEYL PYRUVATE FUMARYL PYRUVATE
Ref.: STRUCTURE OF BACTERIAL GLUTATHIONE-S-TRANSFERASE MALEYL PYRUVATE ISOMERASE AND IMPLICATIONS FOR MECHANISM OF ISOMERISATION. J.MOL.BIOL. V. 384 165 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1215;
B:1215;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NA A:1214;
B:1214;
Invalid;
Invalid;
none;
none;
submit data
22.99 Na [Na+]
TGG A:1213;
B:1213;
Valid;
Valid;
none;
none;
submit data
423.396 C14 H21 N3 O10 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V6K 1.3 Å EC: 5.2.1.2 STRUCTURE OF MALEYL PYRUVATE ISOMERASE, A BACTERIAL GLUTATHIONE-S-TRANSFERASE IN ZETA CLASS, IN COMPLEX WITH S UBSTRATE ANALOGUE DICARBOXYETHYL GLUTATHIONE RALSTONIA SP. GLUTATHIONE-S-TRANSFERASE GST PLASMID PYRUVATE BACTERIAL ISOMERASE BIODEGRADATION MALEYL PYRUVATE FUMARYL PYRUVATE
Ref.: STRUCTURE OF BACTERIAL GLUTATHIONE-S-TRANSFERASE MALEYL PYRUVATE ISOMERASE AND IMPLICATIONS FOR MECHANISM OF ISOMERISATION. J.MOL.BIOL. V. 384 165 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V6K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
2 2JL4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V6K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
2 2JL4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1FW1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2V6K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
3 2JL4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3N5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TGG; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 TGG 1 1
2 GS8 0.677419 0.765957
3 GDS 0.677419 0.883721
4 GSM 0.666667 0.837209
5 AHE 0.65625 0.857143
6 HGD 0.646154 0.840909
7 GSH 0.587302 0.9
8 GTS 0.575758 0.637931
9 0HH 0.565789 0.787234
10 GBP 0.560976 0.606557
11 GIP 0.548781 0.606557
12 BOB 0.548781 0.791667
13 GSB 0.545455 0.837209
14 GSF 0.544118 0.698113
15 GSO 0.538462 0.818182
16 GNB 0.517241 0.633333
17 GTB 0.512195 0.637931
18 GBI 0.506024 0.75
19 ESG 0.5 0.684211
20 GTD 0.5 0.633333
21 L9X 0.5 0.684211
22 1R4 0.494118 0.627119
23 GDN 0.494118 0.612903
24 GPR 0.488372 0.72549
25 GPS 0.488372 0.72549
26 48T 0.482759 0.765957
27 GVX 0.477273 0.804348
28 LTX 0.474747 0.791667
29 HGS 0.457143 0.880952
30 HCG 0.450704 0.878049
31 LZ6 0.442105 0.698113
32 TS4 0.435294 0.808511
33 GTX 0.432099 0.770833
34 3GC 0.421875 0.825
35 0HG 0.411765 0.734694
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2V6K; Ligand: TGG; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 2v6k.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TR1 GSH 0.006781 0.43196 None
2 2JAC GSH 0.0003757 0.49985 2.72727
3 3ISO GSH 0.008574 0.42607 3.27103
4 2Q89 6CS 0.01872 0.40268 3.27103
5 2AJH MET 0.02439 0.40478 3.57143
6 4USS GSH 0.0006388 0.48164 4.6729
7 4RF7 ARG 0.01406 0.4109 4.6729
8 3ZPG 5GP 0.01707 0.40356 4.6729
9 3L4N GSH 0.000769 0.48133 4.72441
10 5GZZ GSH 0.004996 0.44063 5.14019
11 5WSY 7UC 0.01045 0.41529 5.20231
12 3K8L CEY 0.04461 0.40244 5.60748
13 2VCX GSH 0.003933 0.44778 6.03015
14 2VCX D26 0.003933 0.44778 6.03015
15 1U3I GSH 0.002347 0.45671 6.16114
16 5KQA GSH 0.0001015 0.53015 6.81818
17 4X5S AZM 0.02022 0.40256 7.47664
18 2FHE GSH 0.005711 0.43482 7.94393
19 2BYC FMN 0.01406 0.40078 8.75912
20 4F0B GDS 0.0003774 0.44016 8.8785
21 2AAW GTX 0.003467 0.40718 9.34579
22 2GSR GTS 0.001062 0.46447 9.66184
23 1M0U GSH 0.0008904 0.47809 9.81308
24 3VPQ GSH 0.0007761 0.4877 10.2941
25 1ZUW DGL 0.01872 0.40269 10.7477
26 2WCI GSH 0.02127 0.40278 11.1111
27 4COQ SAN 0.02248 0.40114 13.0841
28 1ZL9 GSH 0.001224 0.47497 14.0097
29 1K0D GSH 0.000008642 0.50991 14.486
30 1AXD GGL CYW GLY 0.00002858 0.55013 14.8325
31 3C8E GSH 0.0000733 0.50821 15.4206
32 4ZB6 GDS 0.0000332 0.50709 15.4206
33 3F6D GTX 0.0001634 0.47524 15.8879
34 5LOL GSH 0.000003872 0.43345 15.8879
35 2YCD GTB 0.0003855 0.47433 17.2897
36 2C3Q GTX 0.00003543 0.47064 17.757
37 5F06 GSH 0.0000006518 0.61363 18.2243
38 4ZBA GDS 0.00002679 0.4413 18.6916
39 4G19 GSH 0.001211 0.45096 19.1589
40 3IBH GSH 0.00002941 0.49214 19.6262
41 2IMI GSH 0.0000004568 0.57026 21.028
42 3WD6 GSH 0.00007421 0.53298 21.4953
43 1OYJ GSH 0.0003168 0.50016 21.9626
44 4IS0 1R4 0.0002763 0.46689 21.9626
45 4IS0 GDS 0.0001805 0.46195 21.9626
46 1GWC GTX 0.0004946 0.47487 23.8318
47 1TU7 GSH 0.001963 0.43644 26.4423
48 1N2A GTS 0.0006419 0.42955 27.3632
49 4RI6 GSH 0.00000009606 0.54441 28.972
50 2ON5 GSH 0.001734 0.45962 32.5243
51 4AGS GSH 0.00002829 0.55036 32.7103
52 1JLV GSH 0.00003825 0.44927 33.0144
53 1PN9 GTX 0.0002092 0.46564 33.4928
54 1V2A GTS 0.0001725 0.51288 34.7619
55 3GX0 GDS 0.00004698 0.48501 35.9813
56 3VWX GSH 0.0000002816 0.65197 36.4486
57 2VO4 GTB 0.0008453 0.41528 36.4486
58 5H5L GSH 0.0002664 0.48782 36.6337
59 1R5A GTS 0.0000383 0.53578 36.9159
60 4YH2 GSH 0.000000881 0.51255 37.3832
61 4PNG GSF 0.000004342 0.48883 38.3178
62 3WYW GSH 0.00004217 0.43935 38.785
63 5F05 GSH 0.0000003067 0.53844 39.6226
64 2PVQ GSH 0.0006083 0.45019 40.796
65 2DSA HPX 0.0001364 0.43953 44.335
66 2DSA GSH 0.0001504 0.43224 44.335
Pocket No.: 2; Query (leader) PDB : 2V6K; Ligand: TGG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2v6k.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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