Receptor
PDB id Resolution Class Description Source Keywords
6C1J 1.06 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE Y32F/Y57F/D40N MU PSEUDOMONAS PUTIDA (PKSI) BOUND TO 3,4-DINITROPHENOL PSEUDOMONAS PUTIDA ENZYME ISOMERASE
Ref.: STRUCTURAL COUPLING THROUGHOUT THE ACTIVE SITE HYDR NETWORKS OF KETOSTEROID ISOMERASE AND PHOTOACTIVE Y PROTEIN. J. AM. CHEM. SOC. V. 140 9827 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:202;
A:201;
Part of Protein;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
DNX A:204;
Valid;
Atoms found MORE than expected: % Diff = 1.923;
submit data
184.106 C6 H4 N2 O5 c1cc(...
CL A:203;
Invalid;
none;
submit data
35.453 Cl [Cl-]
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: DNX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DNX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DNX; Similar ligands found: 0
No: Ligand Similarity coefficient
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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