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(...
View in 3D viewer
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: 87
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 DND 0.619835 0.945946
9 NXX 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 ADP MG 0.448276 0.930556
27 NJP 0.439716 0.959459
28 ADP 0.439655 0.905405
29 A2D 0.438596 0.931507
30 ATP MG 0.433333 0.930556
31 ADP PO3 0.433333 0.930556
32 M33 0.432203 0.893333
33 BA3 0.431034 0.931507
34 DQV 0.42963 0.945205
35 OOB 0.428571 0.945205
36 AP5 0.42735 0.931507
37 B4P 0.42735 0.931507
38 WAQ 0.426357 0.871795
39 GAP 0.42623 0.906667
40 NCN 0.424779 0.805556
41 AT4 0.423729 0.87013
42 AN2 0.423729 0.893333
43 DLL 0.421875 0.945205
44 SAP 0.421488 0.858974
45 AGS 0.421488 0.858974
46 8LQ 0.420635 0.894737
47 DAL AMP 0.420635 0.918919
48 CA0 0.420168 0.906667
49 ADP ALF 0.419355 0.858974
50 ALF ADP 0.419355 0.858974
51 NNR 0.419048 0.739726
52 KG4 0.416667 0.906667
53 ATP 0.416667 0.905405
54 ACP 0.416667 0.881579
55 9SN 0.416667 0.884615
56 HEJ 0.416667 0.905405
57 VO4 ADP 0.416 0.918919
58 ADP VO4 0.416 0.918919
59 ANP 0.414634 0.881579
60 5FA 0.413223 0.905405
61 AR6 0.413223 0.905405
62 APR 0.413223 0.905405
63 AQP 0.413223 0.905405
64 1ZZ 0.412214 0.829268
65 00A 0.410853 0.896104
66 AD9 0.409836 0.881579
67 MYR AMP 0.409091 0.829268
68 NAJ PZO 0.408163 0.884615
69 OAD 0.407692 0.906667
70 ADP BMA 0.407692 0.906667
71 AMP DBH 0.407407 0.906667
72 B5V 0.40458 0.945946
73 ACQ 0.403226 0.881579
74 A3R 0.403101 0.848101
75 A1R 0.403101 0.848101
76 ATP A 0.402985 0.944444
77 B5M 0.402985 0.933333
78 ATP A A A 0.402985 0.944444
79 45A 0.401709 0.88
80 ABM 0.401709 0.88
81 HQG 0.401575 0.893333
82 3OD 0.401515 0.906667
83 AFH 0.40146 0.85
84 4UU 0.40146 0.907895
85 8LE 0.4 0.883117
86 NAX 0.4 0.8625
87 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
APoc FAQ
Feedback