Receptor
PDB id Resolution Class Description Source Keywords
2SFP 1.9 Å EC: 5.1.1.1 ALANINE RACEMASE WITH BOUND PROPIONATE INHIBITOR GEOBACILLUS STEAROTHERMOPHILUS RACEMASE ISOMERASE ALANINE PYRIDOXAL PHOSPHATE
Ref.: STRUCTURE OF A MICHAELIS COMPLEX ANALOGUE: PROPIONA IN THE SUBSTRATE CARBOXYLATE SITE OF ALANINE RACEMA BIOCHEMISTRY V. 38 3293 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLP A:500;
B:500;
Invalid;
Invalid;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
PPI A:400;
B:400;
Valid;
Valid;
none;
none;
Ki = 20 mM
74.079 C3 H6 O2 CCC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2SFP 1.9 Å EC: 5.1.1.1 ALANINE RACEMASE WITH BOUND PROPIONATE INHIBITOR GEOBACILLUS STEAROTHERMOPHILUS RACEMASE ISOMERASE ALANINE PYRIDOXAL PHOSPHATE
Ref.: STRUCTURE OF A MICHAELIS COMPLEX ANALOGUE: PROPIONA IN THE SUBSTRATE CARBOXYLATE SITE OF ALANINE RACEMA BIOCHEMISTRY V. 38 3293 1999
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1BD0 - IN5 C10 H18 N2 O8 P2 Cc1c(c(c(c....
2 1XQK - PMH C11 H14 N3 O7 P Cc1c(c(c(c....
3 1XQL - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 1FTX - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
5 2SFP Ki = 20 mM PPI C3 H6 O2 CCC(=O)O
6 1L6G - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
7 1NIU Ki = 0.08 uM DCS C11 H16 N3 O7 P Cc1c(c(c(c....
8 1L6F - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1BD0 - IN5 C10 H18 N2 O8 P2 Cc1c(c(c(c....
2 1XQK - PMH C11 H14 N3 O7 P Cc1c(c(c(c....
3 1XQL - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 1FTX - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
5 2SFP Ki = 20 mM PPI C3 H6 O2 CCC(=O)O
6 1L6G - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
7 1NIU Ki = 0.08 uM DCS C11 H16 N3 O7 P Cc1c(c(c(c....
8 1L6F - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1BD0 - IN5 C10 H18 N2 O8 P2 Cc1c(c(c(c....
2 1XQK - PMH C11 H14 N3 O7 P Cc1c(c(c(c....
3 1XQL - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 1FTX - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
5 2SFP Ki = 20 mM PPI C3 H6 O2 CCC(=O)O
6 1L6G - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
7 1NIU Ki = 0.08 uM DCS C11 H16 N3 O7 P Cc1c(c(c(c....
8 1L6F - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
9 2VD9 - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
10 3E5P - PPI C3 H6 O2 CCC(=O)O
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 : 2SFP; Ligand: PPI; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 2sfp.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5SWI BMA 0.007206 0.41657 1.28866
2 5GVL GI8 0.0213 0.40944 2.31959
3 5GVL PLG 0.0213 0.40944 2.31959
4 1Q8A HCS 0.01798 0.40689 2.31959
5 1W8S FBP 0.00473 0.40207 2.6616
6 1TUF AZ1 0.008223 0.41255 3.35052
7 5FAW CHT 0.0109 0.4151 3.60825
8 5A0U CHT 0.01404 0.40507 3.60825
9 5FLJ QUE 0.01207 0.40173 3.76344
10 4NJH 2K8 0.01806 0.40454 3.91304
11 5EW9 5VC 0.038 0.4261 4.05904
12 4YG6 GAL NAG 0.008181 0.41302 4.29448
13 1LBF 137 0.01173 0.40828 4.45344
14 3NZ1 3NY 0.02059 0.40256 4.5977
15 1ME8 RVP 0.01345 0.41623 4.63918
16 1NJJ ORX 0.01147 0.40109 5.15464
17 3WQD PLP 999 0.00003259 0.49688 5.92783
18 5LI1 ANP 0.01204 0.40013 6.21469
19 4NAE 1GP 0.007875 0.42743 9.77778
20 5KOD IAC 0.0215 0.40499 14.6907
21 4V15 PLP 0.002298 0.43357 17.4142
Pocket No.: 2; Query (leader) PDB : 2SFP; 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: 2sfp.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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