Receptor
PDB id Resolution Class Description Source Keywords
1XQK 1.95 Å EC: 5.1.1.1 EFFECT OF A Y265F MUTANT ON THE TRANSAMINATION BASED CYCLOSE INACTIVATION OF ALANINE RACEMASE GEOBACILLUS STEAROTHERMOPHILUS ALANINE RACEMASE CYCLOSERINE TIM BARREL ISOMERASE
Ref.: EFFECT OF A Y265F MUTANT ON THE TRANSAMINATION-BASE CYCLOSERINE INACTIVATION OF ALANINE RACEMASE BIOCHEMISTRY V. 44 5317 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PMH A:501;
B:601;
 Valid;
Valid;
 none;
none;
 submit data
331.219 C11 H14 N3 O7 P Cc1c(...
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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: PMH; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 PMH 1 1
2 7TS 0.578947 0.893333
3 GT1 0.569231 0.643836
4 IN5 0.56338 0.736111
5 PLG 0.56338 0.706667
6 P1T 0.561644 0.679487
7 OJQ 0.552632 0.971831
8 5PA 0.546667 0.701299
9 PLS 0.546667 0.72973
10 PDA 0.540541 0.716216
11 PP3 0.540541 0.716216
12 PDD 0.540541 0.716216
13 PXP 0.538462 0.710145
14 PSZ 0.5375 0.773333
15 IK2 0.533333 0.723684
16 33P 0.533333 0.702703
17 DCS 0.531646 0.905405
18 PMP 0.530303 0.742857
19 2BK 0.526316 0.739726
20 TLP 0.526316 0.739726
21 2BO 0.526316 0.739726
22 C6P 0.519481 0.706667
23 PPD 0.519481 0.706667
24 PXG 0.518072 0.753425
25 RW2 0.518072 0.683544
26 PY5 0.512821 0.670886
27 PLA 0.512821 0.670886
28 PL8 0.511905 0.7375
29 PDG 0.5 0.688312
30 7XF 0.5 0.688312
31 PGU 0.5 0.688312
32 7B9 0.5 0.7
33 ILP 0.5 0.697368
34 CBA 0.5 0.805556
35 LPI 0.493827 0.646341
36 PL2 0.493827 0.65
37 PMG 0.493827 0.654321
38 QLP 0.493827 0.717949
39 HEY 0.487805 0.670886
40 76U 0.487805 0.658228
41 PY6 0.487805 0.654321
42 3LM 0.481928 0.654321
43 N5F 0.481928 0.679487
44 EA5 0.481928 0.683544
45 ORX 0.481928 0.679487
46 PE1 0.47619 0.679487
47 9YM 0.47619 0.780822
48 AQ3 0.466667 0.76
49 0PR 0.465116 0.72
50 PL4 0.465116 0.679487
51 KAM 0.454545 0.658228
52 DN9 0.449438 0.746835
53 LCS 0.440476 0.842105
54 CKT 0.4375 0.671053
55 0LD 0.434343 0.785714
56 PLR 0.432836 0.605634
57 PLP 0.414286 0.619718
58 DOW 0.413462 0.776316
59 GAB PLP 0.411111 0.716216
60 PLP 2KZ 0.409639 0.657895
61 PZP 0.408451 0.647887
62 1D0 0.404255 0.75
63 P0P 0.402778 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: PMH; Similar ligands found: 24
No: Ligand Similarity coefficient
1 L7N 0.9655
2 AN7 0.9553
3 PLP SER 0.9353
4 0JO 0.9353
5 PLI 0.9353
6 PLP AOA 0.9221
7 EPC 0.9205
8 KOU 0.9166
9 FOO 0.9157
10 4LM 0.9147
11 SER PLP 0.8946
12 EVM 0.8946
13 PLP 2TL 0.8932
14 PLP CYS 0.8857
15 F0G 0.8839
16 PLP GLY 0.8826
17 GLY PLP 0.8825
18 MPM 0.8680
19 PLP BH2 0.8674
20 IRG 0.8621
21 PLP ALO 0.8606
22 74U 0.8602
23 PLP 999 0.8600
24 07U 0.8597
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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