Receptor
PDB id Resolution Class Description Source Keywords
4P6C 1.86 Å EC: 4.1.99.12 STRUCTURE OF RIBB COMPLEXED WITH INHIBITOR 4PEH VIBRIO CHOLERAE SEROTYPE O1 RIBB DHBPS INHIBITOR RIBOFLAVIN COMPLEX 4PEH LYASE-LYAINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR COMPETITIVE INHIBITION OF 3,4-DIHYDROXY-2-BUTANONE-4-PHOSPHATE SYNTHASE FROM CHOLERAE. J.BIOL.CHEM. V. 290 11293 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RES B:500;
A:500;
Valid;
Valid;
none;
none;
Ki = 100 uM
231.098 C4 H10 N O8 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P6C 1.86 Å EC: 4.1.99.12 STRUCTURE OF RIBB COMPLEXED WITH INHIBITOR 4PEH VIBRIO CHOLERAE SEROTYPE O1 RIBB DHBPS INHIBITOR RIBOFLAVIN COMPLEX 4PEH LYASE-LYAINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR COMPETITIVE INHIBITION OF 3,4-DIHYDROXY-2-BUTANONE-4-PHOSPHATE SYNTHASE FROM CHOLERAE. J.BIOL.CHEM. V. 290 11293 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P6P Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
2 4P6C Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
3 4P77 - 5RP C5 H11 O8 P C([C@H]([C....
4 4P8E - 5RP C5 H11 O8 P C([C@H]([C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P6P Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
2 4P6C Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
3 4P77 - 5RP C5 H11 O8 P C([C@H]([C....
4 4P8E - 5RP C5 H11 O8 P C([C@H]([C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P6P Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
2 4P6C Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
3 4P77 - 5RP C5 H11 O8 P C([C@H]([C....
4 4P8E - 5RP C5 H11 O8 P C([C@H]([C....
5 2RIU - 5RP C5 H11 O8 P C([C@H]([C....
6 1TKU - 5RP C5 H11 O8 P C([C@H]([C....
7 1PVY - 5RP C5 H11 O8 P C([C@H]([C....
8 1SNN - 5RP C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RES; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 RES 1 1
2 PAN 0.634146 1
3 DEZ 0.578947 0.702128
4 DER 0.578947 0.702128
5 DXP 0.564103 0.645833
6 5RP 0.536585 0.673469
7 HMS 0.536585 0.673469
8 5SP 0.536585 0.673469
9 RUB 0.52381 0.666667
10 XBP 0.52381 0.666667
11 TX4 0.47619 0.956522
12 HG3 0.472222 0.617021
13 PA5 0.465116 0.702128
14 R10 0.465116 0.702128
15 M2P 0.447368 0.680851
16 EHM 0.447368 0.765957
17 F6R 0.444444 0.6875
18 LG6 0.444444 0.702128
19 TG6 0.444444 0.6875
20 6PG 0.444444 0.702128
21 4TP 0.44186 0.8125
22 I22 0.425532 0.6875
23 P6F 0.425532 0.702128
24 P6T 0.425532 0.702128
25 2FP 0.425532 0.702128
26 E4P 0.414634 0.673913
27 DX5 0.404762 0.632653
28 LX1 0.404762 0.645833
29 LXP 0.404762 0.632653
30 A5P 0.404762 0.632653
31 3PG 0.4 0.659574
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P6C; Ligand: RES; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 4p6c.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BRN SRO 0.01129 0.41247 1.91083
2 4B7X NAP 0.02662 0.40082 2.10084
3 3R96 ACO 0.01476 0.41774 3.19149
4 3R96 AMP 0.01476 0.41774 3.19149
5 2B6N ALA PRO THR 0.01467 0.41344 3.36134
6 1WKM MET 0.01683 0.40424 3.36134
7 1JI0 ATP 0.007421 0.42135 4.20168
8 5E58 CPZ 0.01585 0.40535 4.20168
9 2ZRU FMN 0.01789 0.41361 4.62185
10 4RQL SNE 0.01015 0.41657 5.46218
11 4KP7 NAP 0.03191 0.41054 5.46218
12 5ECP ATP 0.03372 0.40272 5.46218
13 5ECP JAA 0.03234 0.40272 5.46218
14 5ECP MET 0.03234 0.40272 5.46218
15 5E7V M7E 0.01969 0.40367 7.56302
16 3MMH SME 0.01284 0.40067 10.7784
17 4J36 FAD 0.03173 0.40023 14.2857
18 4J36 1HR 0.04404 0.40023 14.2857
Pocket No.: 2; Query (leader) PDB : 4P6C; Ligand: RES; 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: 4p6c.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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