Receptor
PDB id Resolution Class Description Source Keywords
5KP4 1.71 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE FROM PSEUDOMONAS (PKSI) BOUND TO 19-NORTESTOSTERONE PSEUDOMONAS PUTIDA ISOMERASE
Ref.: A CRITICAL TEST OF THE ELECTROSTATIC CONTRIBUTION T CATALYSIS WITH NONCANONICAL AMINO ACIDS IN KETOSTER ISOMERASE. J.AM.CHEM.SOC. V. 138 11890 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6VW B:201;
Valid;
none;
submit data
274.398 C18 H26 O2 C[C@]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OGX 2 Å EC: 5.3.3.1 HIGH RESOLUTION CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE M D40N(D38N, TI NUMBERING) FROM PSEUDOMONAS PUTIDA COMPLEXED E QUILENIN AT 2.0 A RESOLUTION. PSEUDOMONAS PUTIDA ISOMERASE KETOSTEROID ISOMERASE KSI EQUILENIN PI LBHB
Ref.: DETECTION OF LARGE PKA PERTURBATION OF AN INHIBITOR CATALYTIC GROUP AT AN ENZYME ACTIVE SITE, A MECHANI BASIS FOR CATALYTIC POWER OF MANY ENZYMES J.BIOL.CHEM. V. 275 41100 2000
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 3.4 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
18 3FZW - EQU C18 H18 O2 C[C@]12CCc....
19 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
20 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
21 1E3R - AND C19 H28 O2 C[C@]12CC[....
22 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
23 3OWU - EQU C18 H18 O2 C[C@]12CCc....
24 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
25 3OWS - EQU C18 H18 O2 C[C@]12CCc....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 3.4 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
18 3FZW - EQU C18 H18 O2 C[C@]12CCc....
19 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
20 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
21 1E3R - AND C19 H28 O2 C[C@]12CC[....
22 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
23 3OWU - EQU C18 H18 O2 C[C@]12CCc....
24 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
25 3OWS - EQU C18 H18 O2 C[C@]12CCc....
50% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 3.4 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
18 3FZW - EQU C18 H18 O2 C[C@]12CCc....
19 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
20 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
21 1E3R - AND C19 H28 O2 C[C@]12CC[....
22 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
23 3OWU - EQU C18 H18 O2 C[C@]12CCc....
24 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
25 3OWS - EQU C18 H18 O2 C[C@]12CCc....
26 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
27 5UGI - EQU C18 H18 O2 C[C@]12CCc....
28 1OHP - ESR C18 H26 O2 C[C@]12CC[....
29 1QJG - EQU C18 H18 O2 C[C@]12CCc....
30 1OGZ Kd = 1.4 uM EQU C18 H18 O2 C[C@]12CCc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6VW; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 6VW 1 1
2 NDR 0.527027 0.971429
3 NOG 0.468354 0.891892
4 TES 0.405063 0.971429
5 FFA 0.405063 0.971429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OGX; Ligand: EQU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1ogx.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1OGX; Ligand: EQU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ogx.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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