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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
1NIU 2.2 Å EC: 5.1.1.1 ALANINE RACEMASE WITH BOUND INHIBITOR DERIVED FROM L- CYCLOSERINE GEOBACILLUS STEAROTHERMOPHILUS TIM BARREL PLP-CONTAINING ISOMERASE
Ref.: A SIDE REACTION OF ALANINE RACEMASE: TRANSAMINATION OF CYCLOSERINE. BIOCHEMISTRY V. 42 5775 2003
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 BXA 0.466667 0.642857
9 FAH 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 : 1NIU; Ligand: DCS; Similar sites found with APoc: 49
This union binding pocket(no: 1) in the query (biounit: 1niu.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2WQP WQP 1.43266
2 5YJS SAL 1.54639
3 3URB DPF 1.83486
4 6B2W AG2 2.4024
5 5UR1 YY9 2.57235
6 1W8S FBP 2.6616
7 3FC2 IBI 2.98507
8 3G6M CFF 3.09278
9 2OO0 PLP 3.09278
10 4BFM ANP 3.29341
11 1H65 GDP 3.33333
12 1TUF AZ1 3.35052
13 1GQG DCD 3.42857
14 6BYF CIT 3.52941
15 5FAW CHT 3.60825
16 5A0U CHT 3.60825
17 5FLJ QUE 3.76344
18 4NJH 2K8 3.91304
19 4NJH SAM 3.91304
20 4XCP PLM 4.11765
21 3IGO ANP 4.38144
22 4WB7 ATP 4.38144
23 1LBF 137 4.45344
24 3EXS 5RP 4.52489
25 3QH2 3NM 4.52489
26 1ME8 RVP 4.63918
27 1X8D RNS 4.80769
28 2QCS ANP 4.85714
29 1FDJ 13P 4.95868
30 5JNW 6LJ 5.03145
31 1NJJ ORX 5.15464
32 1ADO 13P 5.23416
33 4MJ0 BGC SIA SIA GAL 5.45455
34 3WQD PLP 999 5.92783
35 5LI1 ANP 6.21469
36 2NVA PL2 6.45161
37 3GLC R5P 7.11864
38 1M5W DXP 7.40741
39 5J5R 6G1 7.71208
40 5J5R IMP 7.71208
41 4QM9 CYS 8.09249
42 5CSS G3P 8.40708
43 4JEJ 1GP 9.01639
44 4NS0 PIO 9.02256
45 4NAE 1GP 9.77778
46 4K55 H6P 11.2903
47 1Z0N BCD 12.5
48 1ONI BEZ 13.7681
49 4V15 PLP 17.4142
Pocket No.: 2; Query (leader) PDB : 1NIU; Ligand: DCS; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 1niu.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5SWI BMA 1.28866
2 2XN2 GLA 2.06186
3 1Q8A HCS 2.31959
4 4WCX ALA 3.33333
5 2F7A BEZ 3.44828
6 4YG6 GAL NAG 4.29448
7 4HKP TKW 4.38144
8 4HKP 16B 4.38144
9 1DQX BMP 4.49438
10 3NZ1 3NY 4.5977
11 2V4V XYP 4.65116
12 2F6U CIT 5.12821
13 5LRT ADP 6.18557
14 2QCD U5P 6.53846
15 5UIV TMP 7.04846
16 1Q19 SSC 8.76289
17 1KEW NAD 9.9723
18 1UNQ 4IP 12
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