Receptor
PDB id Resolution Class Description Source Keywords
1DRW 2.2 Å EC: 1.3.1.26 ESCHERICHIA COLI DHPR/NHDH COMPLEX ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: INTERACTION OF PYRIDINE NUCLEOTIDE SUBSTRATES WITH ESCHERICHIA COLI DIHYDRODIPICOLINATE REDUCTASE: THERMODYNAMIC AND STRUCTURAL ANALYSIS OF BINARY COM BIOCHEMISTRY V. 35 13294 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NHD A:301;
Valid;
none;
Kd = 1.48 uM
664.41 C21 H26 N6 O15 P2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DRV 2.2 Å EC: 1.3.1.26 ESCHERICHIA COLI DHPR/ACNADH COMPLEX ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: INTERACTION OF PYRIDINE NUCLEOTIDE SUBSTRATES WITH ESCHERICHIA COLI DIHYDRODIPICOLINATE REDUCTASE: THERMODYNAMIC AND STRUCTURAL ANALYSIS OF BINARY COM BIOCHEMISTRY V. 35 13294 1996
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DRW Kd = 1.48 uM NHD C21 H26 N6 O15 P2 c1cc(c[n+]....
2 1DRV Kd = 0.29 uM A3D C22 H28 N6 O14 P2 CC(=O)c1cc....
3 1DIH Kd = 2.12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1DRU Kd = 0.46 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DRW Kd = 1.48 uM NHD C21 H26 N6 O15 P2 c1cc(c[n+]....
2 1DRV Kd = 0.29 uM A3D C22 H28 N6 O14 P2 CC(=O)c1cc....
3 1DIH Kd = 2.12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1DRU Kd = 0.46 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DRW Kd = 1.48 uM NHD C21 H26 N6 O15 P2 c1cc(c[n+]....
2 1DRV Kd = 0.29 uM A3D C22 H28 N6 O14 P2 CC(=O)c1cc....
3 1DIH Kd = 2.12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1DRU Kd = 0.46 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NHD; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 NHD 1 1
2 NAD 0.821429 0.972222
3 NDO 0.818965 0.986111
4 NFD 0.731092 0.921053
5 A3D 0.716667 0.958904
6 NAP 0.68254 0.958904
7 NAJ 0.669421 0.945205
8 NXX 0.619835 0.945946
9 DND 0.619835 0.945946
10 AMP NAD 0.606299 0.945205
11 ZID 0.606061 0.958904
12 NAQ 0.598485 0.909091
13 NA0 0.597015 0.945946
14 NAE 0.590909 0.933333
15 TAP 0.589552 0.896104
16 NBP 0.573529 0.897436
17 NDE 0.568345 0.945946
18 NGD 0.5625 0.897436
19 NDC 0.560284 0.909091
20 8ID 0.546875 0.897436
21 N01 0.544776 0.945205
22 ITT 0.536364 0.90411
23 CNA 0.518797 0.945946
24 NMN 0.509434 0.875
25 9JJ 0.459627 0.898734
26 NJP 0.439716 0.959459
27 ADP 0.439655 0.905405
28 A2D 0.438596 0.931507
29 ADP PO3 0.433333 0.930556
30 M33 0.432203 0.893333
31 BA3 0.431034 0.931507
32 DQV 0.42963 0.945205
33 OOB 0.428571 0.945205
34 B4P 0.42735 0.931507
35 AP5 0.42735 0.931507
36 WAQ 0.426357 0.871795
37 GAP 0.42623 0.906667
38 NCN 0.424779 0.805556
39 AT4 0.423729 0.87013
40 AN2 0.423729 0.893333
41 DLL 0.421875 0.945205
42 SAP 0.421488 0.858974
43 AGS 0.421488 0.858974
44 DAL AMP 0.420635 0.918919
45 CA0 0.420168 0.906667
46 ALF ADP 0.419355 0.858974
47 ADP ALF 0.419355 0.858974
48 NNR 0.419048 0.739726
49 HEJ 0.416667 0.905405
50 ACP 0.416667 0.881579
51 9SN 0.416667 0.884615
52 ATP 0.416667 0.905405
53 ADP VO4 0.416 0.918919
54 VO4 ADP 0.416 0.918919
55 ANP 0.414634 0.881579
56 5FA 0.413223 0.905405
57 AQP 0.413223 0.905405
58 APR 0.413223 0.905405
59 AR6 0.413223 0.905405
60 1ZZ 0.412214 0.829268
61 00A 0.410853 0.896104
62 AD9 0.409836 0.881579
63 MYR AMP 0.409091 0.829268
64 NAJ PZO 0.408163 0.884615
65 ADP BMA 0.407692 0.906667
66 OAD 0.407692 0.906667
67 AMP DBH 0.407407 0.906667
68 B5V 0.40458 0.945946
69 ACQ 0.403226 0.881579
70 A1R 0.403101 0.848101
71 A3R 0.403101 0.848101
72 ATP A A A 0.402985 0.944444
73 B5M 0.402985 0.933333
74 ABM 0.401709 0.88
75 3OD 0.401515 0.906667
76 4UU 0.40146 0.907895
77 AFH 0.40146 0.85
78 NAX 0.4 0.8625
79 5AL 0.4 0.918919
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DRV; Ligand: A3D; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1drv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5EES NAP 46.9636
Pocket No.: 2; Query (leader) PDB : 1DRV; Ligand: A3D; 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: 1drv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1DRV; Ligand: A3D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1drv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1DRV; Ligand: A3D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1drv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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