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Receptor
PDB id Resolution Class Description Source Keywords
1VLJ 1.78 Å EC: 1.1.1.- CRYSTAL STRUCTURE OF NADH-DEPENDENT BUTANOL DEHYDROGENASE A FROM THERMOTOGA MARITIMA AT 1.78 A RESOLUTION THERMOTOGA MARITIMA TM0820 NADH-DEPENDENT BUTANOL DEHYDROGENASE A STRUCTURAL GJCSG PROTEIN STRUCTURE INITIATIVE PSI JOINT CENTER FOR SGENOMICS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF NADH-DEPENDENT BUTANOL DEHYDRO (TM0820) FROM THERMOTOGA MARITIMA AT 1.78 A RESOLUT TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:400;
B:400;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
NAP A:800;
B:800;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VLJ 1.78 Å EC: 1.1.1.- CRYSTAL STRUCTURE OF NADH-DEPENDENT BUTANOL DEHYDROGENASE A FROM THERMOTOGA MARITIMA AT 1.78 A RESOLUTION THERMOTOGA MARITIMA TM0820 NADH-DEPENDENT BUTANOL DEHYDROGENASE A STRUCTURAL GJCSG PROTEIN STRUCTURE INITIATIVE PSI JOINT CENTER FOR SGENOMICS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF NADH-DEPENDENT BUTANOL DEHYDRO (TM0820) FROM THERMOTOGA MARITIMA AT 1.78 A RESOLUT TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1VLJ - 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 6 families.
1 1VLJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1VLJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1OJ7 - NZQ C21 H32 N7 O19 P3 c1nc(c2c(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 : 1VLJ; Ligand: NAP; Similar sites found with APoc: 76
This union binding pocket(no: 1) in the query (biounit: 1vlj.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 3ITJ CIT 1.47929
2 6FYQ PLP 1.9656
3 4P53 NAI 2.2113
4 3HQP FDP 2.2113
5 4XDY HIO 2.36686
6 1P4V GLY 2.37288
7 1XKD ICT 2.457
8 2PFZ PCA 2.65781
9 1GPM CIT 2.7027
10 3GU3 SAH 2.8169
11 4DYG MES 2.86885
12 1OFZ FUL 2.88462
13 1OFZ FUC 2.88462
14 1B09 PC 2.91262
15 6GW4 CHO 2.9316
16 3NOJ PYR 2.94118
17 1SJN DUP 2.94118
18 5A1S FLC 2.9484
19 5FYR INS 3.02013
20 4ZZE GLC GLC GLC 3.1941
21 2CFC KPC 3.2
22 3CLH NAD 3.207
23 4JLS 3ZE 3.28947
24 5NG7 SER 3.34448
25 1WPQ 13P 3.4384
26 4CCK OGA 3.4398
27 1U1J MET 3.4398
28 3ZOK NAD 3.7037
29 2MSB NAG BMA MAN MAN MAN MAN MAN 3.9312
30 1OYJ GSH 4.329
31 1W55 GPP 4.4226
32 3QRY DMJ 4.4226
33 4YJ1 ADP 4.4226
34 2OG2 MLI 4.45682
35 2J5V PCA 4.63215
36 2XIG CIT 4.66667
37 4AML GYU 4.67836
38 6BYF CIT 4.70588
39 2GRU NAD 4.8913
40 4GLW 0XT 4.91803
41 4UBS DIF 5.34351
42 2EB5 OXL 5.61798
43 4HVK PMP 5.65111
44 5OFI 9TQ 5.7377
45 4KJU 1RH 5.81395
46 4CSD MFU 5.88235
47 3B8I OXL 5.92335
48 1PEA ACM 5.97403
49 3PN1 IVH 7.2327
50 2HUI GLV 7.37913
51 6F7X MFU 7.77778
52 1APZ ASP 7.80142
53 5XLX SAH 7.80142
54 1P7T PYR 9.09091
55 1RJW ETF 10.3245
56 1DQS CRB 10.4326
57 1DQS NAD 10.4326
58 1IH7 GMP 10.5651
59 4RGQ NDP 10.8108
60 4RGQ 1GP 10.8108
61 4RGQ 13P 10.8108
62 1XAJ CRB 11.3022
63 1XAJ NAD 11.3022
64 5AOA PPI 11.3022
65 5FB3 NDP 11.5479
66 1QO0 BMD 12.2449
67 6FOF LAT 12.7551
68 6GVZ CHO 14.0984
69 5TPR NAD 24.8157
70 3ZW0 FUC 27.5862
71 5K8C NAD 36.0335
72 1JQ5 NAD 36.2162
73 1VHD NAP 36.3881
74 1O2D NAP 40.1617
75 1RRM APR 41.4508
76 5YVR NDP 47.4328
Pocket No.: 2; Query (leader) PDB : 1VLJ; Ligand: NAP; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 1vlj.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 2O7B HC4 2.457
2 3R9V DXC 2.7972
3 5OKT 9XK 2.86624
4 1CZA G6P 2.9484
5 2Q89 6CS 3.11284
6 1T3D CYS 3.11419
7 6GMN F4E 3.84615
8 5HVJ ANP 4.12698
9 1H7F C5P 4.4898
10 4DDY DN6 4.6683
11 2JG1 ANP 4.84848
12 1KKR 2AS 4.914
13 1D8C GLV 5.15971
14 5WS9 ATP 5.40541
15 3AI3 SOL 5.70342
16 1WDN GLN 5.75221
17 1NXJ TLA 6.01093
18 1MFA GLA MMA ABE 6.29921
19 5LY1 PPI 6.29921
20 2PEZ DAT 6.70391
21 2CUN 3PG 8.35381
22 1Q5H DUD 9.52381
23 1VAY AZA 10.1045
24 5GVR LMR 10.2564
25 4AG5 ADP 10.5651
26 2PIE GLU LEU LYS TPO GLU ARG TYR 13.0435
27 3UU7 2OH 38.4615
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