Receptor
PDB id Resolution Class Description Source Keywords
1E3V 2 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE FROM PSEDOMONAS P COMPLEXED WITH DEOXYCHOLATE PSEUDOMONAS PUTIDA ISOMERASE DEOXYCHLATE KSI LBHB REVERSE BINDING
Ref.: DETECTION OF LARGE PKA PERTURBATIONS OF AN INHIBITO CATALYTIC GROUP AT AN ENZYME ACTIVE SITE, A MECHANI BASIS FOR CATALYTIC POWER OF MANY ENZYMES J.BIOL.CHEM. V. 275 41100 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXC A:801;
B:801;
Valid;
Valid;
none;
none;
Kd = 45.74 uM
392.572 C24 H40 O4 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AI1 2.1 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE CONTAINING Y32F, D40N, Y57F AND Y119F MUTATIONS IN THE EQUILENIN-BOUND FORM PSEUDOMONAS PUTIDA ISOMERASE KETOSTEROID ISOMERASE PSEUDOMONAS PUTIDA EQUILE
Ref.: CONTRIBUTION OF A LOW-BARRIER HYDROGEN BOND TO CATA NOT SIGNIFICANT IN KETOSTEROID ISOMERASE. MOL.CELLS V. 38 409 2015
Members (26)
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 = 0.34 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 6UFS - Q6J C18 H28 O2 C[C@]12CC[....
18 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
19 3FZW - EQU C18 H18 O2 C[C@]12CCc....
20 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
21 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
22 1E3R - AND C19 H28 O2 C[C@]12CC[....
23 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
24 3OWU - EQU C18 H18 O2 C[C@]12CCc....
25 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
26 3OWS - EQU C18 H18 O2 C[C@]12CCc....
70% Homology Family (26)
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 = 0.34 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 6UFS - Q6J C18 H28 O2 C[C@]12CC[....
18 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
19 3FZW - EQU C18 H18 O2 C[C@]12CCc....
20 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
21 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
22 1E3R - AND C19 H28 O2 C[C@]12CC[....
23 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
24 3OWU - EQU C18 H18 O2 C[C@]12CCc....
25 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
26 3OWS - EQU C18 H18 O2 C[C@]12CCc....
50% Homology Family (31)
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 = 0.34 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 6UFS - Q6J C18 H28 O2 C[C@]12CC[....
18 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
19 3FZW - EQU C18 H18 O2 C[C@]12CCc....
20 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
21 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
22 1E3R - AND C19 H28 O2 C[C@]12CC[....
23 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
24 3OWU - EQU C18 H18 O2 C[C@]12CCc....
25 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
26 3OWS - EQU C18 H18 O2 C[C@]12CCc....
27 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
28 5UGI - EQU C18 H18 O2 C[C@]12CCc....
29 1OHP - ESR C18 H26 O2 C[C@]12CC[....
30 1QJG - EQU C18 H18 O2 C[C@]12CCc....
31 1OGZ Kd = 1.4 uM EQU C18 H18 O2 C[C@]12CCc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DXC; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 D0O 0.434343 0.6
7 82R 0.425743 0.767442
8 LOA 0.424242 0.868421
9 LHP 0.415842 0.846154
10 3KL 0.408163 0.891892
11 AON 0.404762 0.857143
12 AOM 0.404762 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: DXC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 CHC 0.9221
2 1N7 0.9082
3 CLR 0.8702
4 CHO 0.8702
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AI1; 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: 5ai1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AI1; 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: 5ai1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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