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Receptor
PDB id Resolution Class Description Source Keywords
1VHD 1.6 Å EC: 1.1.1.1 CRYSTAL STRUCTURE OF AN IRON CONTAINING ALCOHOL DEHYDROGENAS THERMOTOGA MARITIMA STRUCTURAL GENOMICS OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF A SET OF PROTEINS RESULTING BACTERIAL GENOMICS PROJECT PROTEINS V. 60 787 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAC A:370;
B:370;
Invalid;
Invalid;
none;
none;
submit data
136.989 C2 H6 As O2 C[As]...
NAP A:372;
B:372;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
ZN A:371;
B:371;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VHD 1.6 Å EC: 1.1.1.1 CRYSTAL STRUCTURE OF AN IRON CONTAINING ALCOHOL DEHYDROGENAS THERMOTOGA MARITIMA STRUCTURAL GENOMICS OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF A SET OF PROTEINS RESULTING BACTERIAL GENOMICS PROJECT PROTEINS V. 60 787 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1VHD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1VHD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1VHD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VHD; Ligand: NAP; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 1vhd.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4CSD MFU 0.735294
2 4P53 NAI 1.61725
3 5TPR NAD 2.15633
4 4M8D 23J 2.15633
5 6F7X MFU 2.22222
6 2J5V PCA 2.99728
7 3B8I OXL 3.2345
8 5MZN ADP 3.50404
9 5A1S FLC 3.57143
10 1XAJ NAD 3.67232
11 1XAJ CRB 3.67232
12 4JGP PYR 3.68664
13 3WMX THR 3.91061
14 2FSH ANP 4.04313
15 3OEN GLU 4.1958
16 4FMS BDP 4.31267
17 4L9Z OXL 4.42478
18 1D8C GLV 4.85175
19 2GRU NAD 5.70652
20 3ITJ CIT 5.91716
21 1DQS CRB 7.00809
22 1DQS NAD 7.00809
23 4LOC BTN 7.27763
24 1OFZ FUL 7.37179
25 1OFZ FUC 7.37179
26 3LA3 2FT 7.40741
27 2VWA PTY 8.91089
28 3UU7 2OH 9.16335
29 2AWN ADP 10.5121
30 3CLH NAD 11.3703
31 2DUR MAN MAN 11.4625
32 3ZOK NAD 12.6685
33 4RGQ NDP 13.8587
34 4RGQ 1GP 13.8587
35 4RGQ 13P 13.8587
36 3ZW2 NAG GAL FUC 16.092
37 5FB3 NDP 17.1598
38 2B99 RDL 26.2821
39 3KPE TM3 27.451
40 5K8C NAD 29.3296
41 1JQ5 NAD 30.2703
42 1OJ7 NZQ 35.31
43 1VLJ NAP 36.3881
44 5YVR NDP 39.0836
45 1RRM APR 39.6226
Pocket No.: 2; Query (leader) PDB : 1VHD; Ligand: NAP; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 1vhd.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4HE2 AMP 1.18343
2 5IN3 G1P 1.88679
3 4D52 GXL 1.90476
4 3KLL MAL 2.15633
5 2OUA AES 2.15633
6 5IKR ID8 2.42588
7 1TL2 NDG 2.54237
8 6F5W KG1 2.69542
9 4B5W PYR 2.73438
10 3WGC PLG 2.93255
11 1JJ7 ADP 3.07692
12 4IEE AGS 3.2345
13 1XTT U5P 3.24074
14 1V59 NAD 4.31267
15 4UP4 GAL NAG 4.58221
16 1B09 PC 5.33981
17 4L80 OXL 5.45977
18 3PGL RZX 5.55556
19 4YS0 ADP 6.73854
20 3KIH GDL 7.2165
21 2J0W ASP 7.34967
22 2GUE NAG 7.37705
23 2GUC MAN 7.37705
24 3EW2 BTN 8.14815
25 4UXU MLK 8.7156
26 2P39 SCR 9.03226
27 1EYQ NAR 10.3604
28 2D7I NGA 10.5121
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