Receptor
PDB id Resolution Class Description Source Keywords
5FAG 1.51 Å EC: 5.1.1.1 ALANINE RACEMASE FROM STREPTOMYCES COELICOLOR A3(2) WITH BOU PROPIONATE INHIBITOR STREPTOMYCES COELICOLOR A3(2) ISOMERASE PLP ALANINE RACEMASE PROPIONATE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE A RACEMASE FROM STREPTOMYCES COELICOLOR A3(2). BIOCHEM. BIOPHYS. RES. V. 483 122 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PPI C:402;
B:501;
B:505;
D:501;
A:402;
B:506;
B:507;
D:503;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
74.079 C3 H6 O2 CCC(=...
NA C:403;
B:504;
A:403;
A:404;
B:503;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
NO3 A:405;
B:508;
Invalid;
Invalid;
none;
none;
submit data
62.005 N O3 [N+](...
PLP A:401;
C:401;
B:502;
D:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FAG 1.51 Å EC: 5.1.1.1 ALANINE RACEMASE FROM STREPTOMYCES COELICOLOR A3(2) WITH BOU PROPIONATE INHIBITOR STREPTOMYCES COELICOLOR A3(2) ISOMERASE PLP ALANINE RACEMASE PROPIONATE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE A RACEMASE FROM STREPTOMYCES COELICOLOR A3(2). BIOCHEM. BIOPHYS. RES. V. 483 122 2017 COMMUN.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5FAJ - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
2 5FAG - PPI C3 H6 O2 CCC(=O)O
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1VFS - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
2 1VFT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
3 5FAJ - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
4 5FAG - PPI C3 H6 O2 CCC(=O)O
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1VFS - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
2 1VFT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
3 5FAJ - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
4 5FAG - PPI C3 H6 O2 CCC(=O)O
5 2RJH - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PPI; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PPI 1 1
2 BUA 0.5625 0.785714
3 2KT 0.5625 0.625
4 SMB 0.5 0.642857
5 LEA 0.473684 0.647059
6 AAE 0.470588 0.625
7 R3W 0.466667 0.642857
8 FAH 0.466667 0.642857
9 BXA 0.466667 0.642857
10 ACY 0.461538 0.636364
11 IVA 0.444444 0.714286
12 39J 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 5fag.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DUV KDO 0.02234 0.40124 0.763359
2 3WQD PLP 999 0.00005609 0.49305 1.79487
3 3GLC R5P 0.01072 0.40445 2.37288
4 4NWJ 3PG 0.03122 0.40245 2.43902
5 1NJJ ORX 0.009882 0.40057 2.43902
6 5SWI BMA 0.03014 0.4004 3.17073
7 1Q8A HCS 0.003383 0.44606 3.41463
8 4QM9 CYS 0.004896 0.43306 4.04624
9 1TUF AZ1 0.01147 0.40245 4.39024
10 4NAE 1GP 0.01891 0.40297 4.44444
11 3EXS 5RP 0.005374 0.42292 7.56098
12 3IX8 TX3 0.004156 0.42396 8.09249
13 2WQ4 SFU 0.005565 0.44203 12.1795
14 2V4V XYP 0.004593 0.42585 12.4031
15 4V15 PLP 0.001174 0.44941 14.1463
16 5H9Q TD2 0.02115 0.40918 20
Pocket No.: 2; Query (leader) PDB : 5FAG; Ligand: PPI; 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: 5fag.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5fag.bio1) has 2 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5FAG; Ligand: PPI; 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: 5fag.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5fag.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found: 4
This union binding pocket(no: 6) in the query (biounit: 5fag.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3X27 TRP 0.01151 0.41773 3.28358
2 2VDF OCT 0.01065 0.40736 5.13834
3 4FFG LBS 0.01278 0.4203 8.29268
4 4B1X LAB 0.02039 0.40083 18.75
Pocket No.: 7; Query (leader) PDB : 5FAG; Ligand: PPI; 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: 5fag.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5fag.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback