Receptor
PDB id Resolution Class Description Source Keywords
1EYY 2.5 Å EC: 1.2.1.5 CRYSTAL STRUCTURE OF THE NADP+ DEPENDENT ALDEHYDE DEHYDROGEN VIBRIO HARVEYI. VIBRIO HARVEYI NUCLEOTIDE BINDING DOMAIN OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE NADP+-DEPENDENT ALDEHYDE DEHYDROGENASE FROM VIBRIO HARVEYI: STRUCTURAL IMPLI FOR COFACTOR SPECIFICITY AND AFFINITY. BIOCHEM.J. V. 349 853 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:650;
B:750;
C:850;
D:950;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EZ0 2.1 Å EC: 1.2.1.5 CRYSTAL STRUCTURE OF THE NADP+ DEPENDENT ALDEHYDE DEHYDROGEN VIBRIO HARVEYI. VIBRIO HARVEYI NUCLEOTIDE BINDING DOMAIN NADP+ OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE NADP+-DEPENDENT ALDEHYDE DEHYDROGENASE FROM VIBRIO HARVEYI: STRUCTURAL IMPLI FOR COFACTOR SPECIFICITY AND AFFINITY. BIOCHEM.J. V. 349 853 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1EYY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1EZ0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1EYY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1EZ0 - 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 1 families.
1 1EYY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1EZ0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 1ez0.bio3) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BRE C2E 0.00772 0.43886 1.95531
2 5AVF TAU 0.01842 0.41889 3.50195
3 4FE2 AIR 0.0313 0.40307 3.52941
4 3BY9 SIN 0.02042 0.42378 3.84615
5 4GDX GLU 0.03876 0.40791 4.01069
6 2Z4T C5P 0.007649 0.4343 4.5098
7 4YWV SSN 0.00000087 0.53259 5.37634
8 5JFL NAD 0.00005526 0.45917 6.07843
9 2I80 G1L 0.02456 0.40484 6.38889
10 1UPR 4IP 0.02817 0.42175 7.31707
11 4NS3 NAD 0.000005541 0.45167 7.84314
12 1AV5 AP2 0.02254 0.4067 10.3175
13 1NC4 DOF 0.01722 0.42448 12.2172
14 1YQC GLV 0.0394 0.40231 12.9412
15 4CS9 AMP 0.001477 0.48066 17.4603
16 2Y5D NAP 0.00000001057 0.58714 18.4314
17 5L13 6ZE 0.00000008281 0.47702 18.6275
18 5KF6 NAD 0.000000005649 0.61627 19.2157
19 4PZ2 NAD 0.00000001291 0.6006 19.8039
20 3VZ3 NAP 0.0000001895 0.55721 22.3195
21 3VZ3 SSN 0.0000005255 0.54826 22.3195
22 5UCD NAP 0.0000002252 0.57547 22.5383
23 3JZ4 NAP 0.000000004934 0.59312 22.9412
24 3RHJ NAP 0.000000005887 0.62619 25.098
25 3IWK NAD 0.0000001204 0.51776 25.4902
26 4LH0 GLV 0.0000002108 0.5651 27.8431
27 4I8P NAD 0.00000001833 0.59932 28.2692
28 4I9B NAD 0.000001574 0.57594 29.4004
29 1O9J NAD 0.00000002418 0.5861 30.3922
30 4ZUL UN1 0.00001281 0.49307 30.3922
31 3IWJ NAD 0.0000005874 0.47535 30.6163
32 2BJK NAD 0.003465 0.44841 30.7843
33 4A0M NAD 0.00000005031 0.57863 30.9804
34 1T90 NAD 0.00000006943 0.57343 32.5103
35 2QE0 NAP 0.000000003309 0.55715 33.8947
36 4I3V NAD 0.000000003728 0.62067 35.041
37 2WOX NDP 0.000000003628 0.62794 35.8824
38 2WME NAP 0.0000008799 0.48071 35.8824
39 3EFV NAD 0.00000003181 0.57625 36.7965
Pocket No.: 2; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ez0.bio3) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1ez0.bio3) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ez0.bio3) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found: 18
This union binding pocket(no: 5) in the query (biounit: 1ez0.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ME6 ADP 0.02224 0.42055 1.5544
2 4JZ8 CIT 0.0479 0.40034 1.57729
3 3OBT SLB 0.027 0.40947 1.6129
4 1D4D SIN 0.01873 0.42162 2.35294
5 1JAY NAP 0.006975 0.4064 2.83019
6 3EF0 ALF 0.02636 0.41258 2.94118
7 2CHN NGT 0.01915 0.40549 3.13725
8 2WMC MGP 0.003629 0.45166 3.37079
9 3BP1 GUN 0.00455 0.4587 3.44828
10 1VBO MAN MAN MAN 0.03693 0.40046 4.69799
11 4OVZ P85 0.02046 0.41603 4.74684
12 2CJU PHX 0.03507 0.40854 7.07965
13 1WQ1 AF3 0.04609 0.40237 20.3593
14 2IMP NAI 0.000002551 0.48248 20.9804
15 2IMP LAC 0.02317 0.41861 20.9804
16 4OE4 NAD 0.0000004108 0.60691 24.5098
17 3HAZ NAD 0.00000001306 0.60386 31.5686
18 1KY8 NAP 0.000000009723 0.53294 32.9341
Pocket No.: 6; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1ez0.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found: 4
This union binding pocket(no: 7) in the query (biounit: 1ez0.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2A9W UMP 0.03195 0.41168 3.0303
2 6FIV 3TL 0.01765 0.40841 4.42478
3 1H8P PC 0.01646 0.40932 4.58716
4 1FMB HYB 0.03026 0.4003 13.4615
Pocket No.: 8; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1ez0.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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