Receptor
PDB id Resolution Class Description Source Keywords
4M8D 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AN ISATIN HYDROLASE BOUND TO PRODUCT AN THIOISATINATE LABRENZIA AGGREGATA HYDROLASE ISATIN HYDROLYSIS THIOISATINATE (PRODUCT ANALOGU
Ref.: A PROTON WIRE AND WATER CHANNEL REVEALED IN THE CRY STRUCTURE OF ISATIN HYDROLASE. J.BIOL.CHEM. V. 289 21351 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN G:301;
H:301;
L:301;
F:301;
D:301;
J:301;
B:301;
I:301;
C:301;
E:301;
A:301;
K:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
CA D:303;
C:303;
F:303;
B:303;
A:304;
B:304;
L:305;
J:304;
L:303;
C:304;
L:304;
B:305;
A:305;
A:303;
I:303;
J:303;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
23J B:302;
I:302;
H:302;
J:302;
L:302;
C:302;
A:302;
F:302;
K:302;
G:302;
D:302;
E:302;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
ic50 ~ 10 uM
182.196 C8 H6 O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M8D 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AN ISATIN HYDROLASE BOUND TO PRODUCT AN THIOISATINATE LABRENZIA AGGREGATA HYDROLASE ISATIN HYDROLYSIS THIOISATINATE (PRODUCT ANALOGU
Ref.: A PROTON WIRE AND WATER CHANNEL REVEALED IN THE CRY STRUCTURE OF ISATIN HYDROLASE. J.BIOL.CHEM. V. 289 21351 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4M8D ic50 ~ 10 uM 23J C8 H6 O3 S c1ccc(c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4M8D ic50 ~ 10 uM 23J C8 H6 O3 S c1ccc(c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4M8D ic50 ~ 10 uM 23J C8 H6 O3 S c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 23J; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 23J 1 1
2 JKE 0.625 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 4m8d.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OAA OAA 0.03762 0.4179 2.3166
2 2Q89 6CS 0.007012 0.41527 2.33463
3 3G6K FAD 0.04949 0.40109 3.04183
4 1ZB6 GST 0.03533 0.40564 3.80228
5 1EE0 CAA 0.03949 0.40057 3.80228
6 4EVQ PHB 0.00881 0.41536 4.18251
7 3A4V NAD 0.04132 0.40945 4.56274
8 3A4V PYR 0.04132 0.40945 4.56274
9 4ZXA H8N 0.01427 0.40012 4.7619
10 5U98 1KX 0.03354 0.42941 6.06061
11 4L2H AR6 AR6 0.02835 0.41426 6.46388
12 1UNB AKG 0.0343 0.40511 6.46388
13 1UNB PN1 0.03801 0.40511 6.46388
14 5F33 PGH 0.009558 0.41797 7.22433
15 1KRR ACO 0.0209 0.41659 7.38916
16 2AMT GPP 0.0375 0.40047 7.54717
17 4R74 F6P 0.02314 0.40045 9.12547
18 4HK8 XYP XYP XYP XYP XYP XYP 0.02893 0.40215 12.1693
19 5ECP MET 0.02681 0.4217 12.5561
20 5ECP JAA 0.02681 0.4217 12.5561
21 5ECP ATP 0.02787 0.4217 12.5561
Pocket No.: 2; Query (leader) PDB : 4M8D; Ligand: 23J; 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: 4m8d.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 4m8d.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G6K POP 0.02744 0.4139 3.04183
2 3SP6 IL2 0.02234 0.40305 3.80228
3 4DI8 0GZ 0.01383 0.40779 6.08365
4 2P9H IPT 0.005103 0.42467 10.6464
Pocket No.: 4; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4m8d.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: 1
This union binding pocket(no: 5) in the query (biounit: 4m8d.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QY1 PRZ 0.003612 0.44722 4.02299
Pocket No.: 6; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4m8d.bio5) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4m8d.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: 6
This union binding pocket(no: 8) in the query (biounit: 4m8d.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B7X NAP 0.03841 0.40322 2.6616
2 3T4L ZEA 0.008648 0.41744 3.04183
3 4QYS PLP SEP 0.01945 0.40987 3.80228
4 1ZB6 DIN 0.02627 0.4072 3.80228
5 4X6F 3XU 0.04014 0.40817 3.80952
6 1EP2 ORO 0.034 0.40815 4.18251
Pocket No.: 9; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4m8d.bio6) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: 4
This union binding pocket(no: 10) in the query (biounit: 4m8d.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q9I TEO 0.0288 0.43321 1.90114
2 2VOS ADP 0.02732 0.40189 3.04183
3 4I71 AGV 0.01731 0.40872 4.18251
4 4YRY FAD 0.03905 0.41617 9.12547
Pocket No.: 11; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4m8d.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4M8D; Ligand: 23J; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4m8d.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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