Receptor
PDB id Resolution Class Description Source Keywords
1QH5 1.45 Å EC: 3.1.2.6 HUMAN GLYOXALASE II WITH S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL GLUTATHIONE HOMO SAPIENS METALLO-HYDROLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HUMAN GLYOXALASE II AND ITS CO WITH A GLUTATHIONE THIOLESTER SUBSTRATE ANALOGUE. STRUCTURE FOLD.DES. V. 7 1067 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GBP B:464;
Valid;
none;
submit data
523.356 C17 H23 Br N4 O8 S c1cc(...
GSH A:463;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
ZN A:261;
A:262;
B:261;
B:262;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QH5 1.45 Å EC: 3.1.2.6 HUMAN GLYOXALASE II WITH S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL GLUTATHIONE HOMO SAPIENS METALLO-HYDROLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HUMAN GLYOXALASE II AND ITS CO WITH A GLUTATHIONE THIOLESTER SUBSTRATE ANALOGUE. STRUCTURE FOLD.DES. V. 7 1067 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1QH5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1QH5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1QH5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GBP; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 GBP 1 1
2 GIP 0.833333 0.966667
3 TGG 0.560976 0.606557
4 GS8 0.538462 0.609375
5 GSO 0.52809 0.639344
6 GNB 0.510204 0.761194
7 GSB 0.5 0.65
8 GDN 0.489583 0.714286
9 GTB 0.489362 0.742424
10 GBI 0.484211 0.704918
11 1R4 0.474227 0.731343
12 GSH 0.468354 0.6
13 GTD 0.463918 0.661972
14 0HG 0.462366 0.721311
15 GVX 0.46 0.688525
16 LZ6 0.457143 0.692308
17 GPR 0.454545 0.61194
18 GPS 0.454545 0.61194
19 48T 0.45 0.609375
Ligand no: 2; Ligand: GSH; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QH5; Ligand: GSH; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 1qh5.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BY9 SIN 0.003373 0.43227 2.30769
2 1JQI FAD 0.03706 0.40956 2.69231
3 2GVC FAD 0.0244 0.41974 3.07692
4 2GV8 FAD 0.02584 0.41899 3.07692
5 1XCL SAH 0.04246 0.40588 3.82979
6 2J3M ATP 0.01485 0.41952 3.84615
7 2J3M PRI 0.02132 0.41176 3.84615
8 1LSH PLD 0.02167 0.42013 4.23077
9 3H4V NAP 0.03952 0.41522 4.23077
10 3PFD FDA 0.04847 0.40477 5
11 2V2V V12 0.0397 0.41311 6.15385
12 1UJ2 ADP 0.01315 0.4268 6.34921
13 5HIP 61O 0.002563 0.46115 6.60066
14 1BAI 0Q4 0.02028 0.41919 7.25806
15 4Q3S X7A 0.01644 0.40975 9.23077
16 1ZAP A70 0.03446 0.40398 10
17 3E9I XAH 0.0384 0.40322 10.3846
18 4OOP DUP 0.006948 0.43843 10.8434
19 4YSL GSH 0.00003168 0.54154 31.5385
20 5VE5 GSH 0.00002797 0.5449 32.3077
Pocket No.: 2; Query (leader) PDB : 1QH5; Ligand: GBP; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 1qh5.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GVC FAD 0.03328 0.41295 3.07692
2 2GV8 FAD 0.0361 0.41187 3.07692
3 2R0N FAD 0.04106 0.41121 3.46154
4 4EXS X8Z 0.01941 0.4038 3.46154
5 4RL0 3S0 0.01837 0.40043 3.71901
6 2J3M ATP 0.02522 0.40697 3.84615
7 3PY5 AMP 0.02108 0.40295 3.84615
8 3H4V NAP 0.03998 0.41577 4.23077
9 3VNM SDD 0.01908 0.40653 5
10 1VQW FAD 0.03803 0.40993 5.25164
11 5A3T MMK 0.02382 0.41596 5.76923
12 1UJ2 ADP 0.02055 0.41581 6.34921
13 3WVC FEG 0.01445 0.40363 6.47059
14 5HIP 61O 0.000249 0.51223 6.60066
15 4ZO3 C6L 0.002368 0.44596 10.3846
16 3E9I XAH 0.04527 0.40022 10.3846
17 2BR6 HSL 0.009452 0.42608 17.0635
18 4YSL GSH 0.00009598 0.51718 31.5385
19 5VE5 GSH 0.00003779 0.53543 32.3077
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