Receptor
PDB id Resolution Class Description Source Keywords
1bd0 1.6 Å EC: 5.1.1.1 ALANINE RACEMASE COMPLEXED WITH ALANINE PHOSPHONATE GEOBACILLUS STEAROTHERMOPHILUS ALANINE ISOMERASE PYRIDOXAL PHOSPHATE ALANINE PHOSPHONATE
Ref.: REACTION OF ALANINE RACEMASE WITH 1-AMINOETHYLPHOSPHONIC ACID FORMS A STABLE EXTERNAL ALDIMINE. BIOCHEMISTRY V. 37 10438 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IN5 A:389;
B:389;
 Valid;
Valid;
 none;
none;
 submit data
356.206 C10 H18 N2 O8 P2 Cc1c(...
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 9 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 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....
50% Homology Family (12)
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 1VFT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
10 2VD9 - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
11 6SCZ - OJQ C11 H15 N3 O7 P Cc1c(c(c(c....
12 3E5P - PPI C3 H6 O2 CCC(=O)O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IN5; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 IN5 1 1
2 PP3 0.703125 0.965517
3 PDD 0.703125 0.965517
4 PDA 0.703125 0.965517
5 TLP 0.681818 0.932203
6 2BK 0.681818 0.932203
7 2BO 0.681818 0.932203
8 C6P 0.671642 0.885246
9 PLS 0.656716 0.885246
10 PPD 0.647059 0.885246
11 ILP 0.642857 0.901639
12 PY5 0.637681 0.859375
13 PLG 0.630769 0.885246
14 7XF 0.619718 0.857143
15 PGU 0.619718 0.857143
16 PDG 0.619718 0.857143
17 33P 0.617647 0.915254
18 QLP 0.611111 0.80597
19 LPI 0.611111 0.848485
20 P1T 0.602941 0.84375
21 76U 0.60274 0.815385
22 PY6 0.60274 0.861538
23 ORX 0.594595 0.84375
24 N5F 0.594595 0.84375
25 PE1 0.586667 0.84375
26 5PA 0.585714 0.84375
27 PXP 0.583333 0.842105
28 KAM 0.576923 0.873016
29 PMP 0.57377 0.912281
30 0PR 0.571429 0.870968
31 PL4 0.571429 0.84375
32 IK2 0.571429 0.815385
33 GT1 0.564516 0.783333
34 PMH 0.56338 0.736111
35 CBA 0.554054 0.857143
36 PLA 0.547945 0.888889
37 DCS 0.546667 0.72973
38 7TS 0.533333 0.72
39 EA5 0.532468 0.818182
40 AQ3 0.53012 0.830769
41 PMG 0.526316 0.861538
42 PL2 0.526316 0.776119
43 HEY 0.519481 0.830769
44 3LM 0.512821 0.833333
45 PSZ 0.512821 0.791045
46 9YM 0.506329 0.828125
47 RW2 0.493827 0.791045
48 PXG 0.493827 0.854839
49 PL8 0.487805 0.75
50 7B9 0.47619 0.782609
51 DN9 0.47619 0.760563
52 PLP 0.46875 0.758621
53 PLR 0.467742 0.803571
54 OJQ 0.467532 0.716216
55 CKT 0.466667 0.83871
56 EPC 0.458333 0.810345
57 P0P 0.454545 0.758621
58 PZP 0.439394 0.793103
59 PLP 2KZ 0.435897 0.822581
60 LCS 0.432099 0.671053
61 CAN PLP 0.428571 0.764706
62 PLP PMP 0.426471 0.862069
63 F0G 0.415584 0.783333
64 PLP SER 0.415584 0.883333
65 0LD 0.412371 0.630952
66 0JO 0.402597 0.707692
67 PPG 0.402299 0.787879
68 PLP CYS 0.4 0.825397
Similar Ligands (3D)
Ligand no: 1; Ligand: IN5; Similar ligands found: 19
No: Ligand Similarity coefficient
1 PLP AOA 0.9409
2 AN7 0.9346
3 PLI 0.9317
4 SER PLP 0.9298
5 GLY PLP 0.9290
6 PLP ALO 0.9258
7 FOO 0.9235
8 PLP GLY 0.9201
9 L7N 0.9173
10 EVM 0.9155
11 KOU 0.9136
12 4LM 0.9125
13 MPM 0.9118
14 HCP 0.8763
15 PLP 2TL 0.8686
16 07U 0.8685
17 ASP PLP 0.8682
18 KET 0.8682
19 PM9 0.8609
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1niu.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NIU; Ligand: DCS; 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: 1niu.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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