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Receptor
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
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 2 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: 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 : 1EZ0; Ligand: NAP; Similar sites found with APoc: 131
This union binding pocket(no: 1) in the query (biounit: 1ez0.bio3) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 5KK4 44E None
3 6FXR UDP 1.37255
4 5HR5 FLC 1.56863
5 3QDK QDK 1.56863
6 1W0O SIA 1.66453
7 5N6C TLA 1.66667
8 2BIF BOG 1.70576
9 3BRE C2E 1.95531
10 4R84 CSF 1.98807
11 2Y7P SAL 2.29358
12 1D4D SIN 2.35294
13 4MMP SLB 2.5974
14 4BTV RB3 2.61628
15 2ZWI C5P 2.7451
16 2FAH MLA 2.79605
17 1JAY NAP 2.83019
18 6FTB M0E 2.85714
19 4HDK 13X 2.85714
20 4WOE ADP 2.94118
21 3EF0 ALF 2.94118
22 4GNC ASO 3.01003
23 2A9W UMP 3.0303
24 1JG0 UMP 3.0303
25 6CDZ UMP 3.04183
26 1J6X MET 3.125
27 5WXU FLC 3.13152
28 2VT3 ATP 3.25581
29 3LEK BCW 3.26797
30 2BMB PMM 3.33333
31 5VLQ ANP 3.33333
32 2WMC MGP 3.37079
33 2JK0 ASP 3.38462
34 3BP1 GUN 3.44828
35 4FE2 AIR 3.52941
36 1Q19 SSC 3.57853
37 1PDZ PGA 3.68664
38 1PJS NAD 3.71991
39 3BY9 SIN 3.84615
40 1GPM AMP 3.92157
41 5W8X UDP 3.9267
42 4GDX GLU 4.01069
43 5AHN IMP 4.08998
44 5C2N NAG 4.16667
45 1TL2 NDG 4.23729
46 6FIV 3TL 4.42478
47 2WQ4 SFU 4.48718
48 2Z4T C5P 4.5098
49 1H8P PC 4.58716
50 1VBO MAN MAN MAN 4.69799
51 1T36 U 4.70588
52 4OVZ P85 4.74684
53 1SQL GUN 4.79452
54 4D06 X8W 4.947
55 1CBK ROI 5
56 2AZC 3TL 5.05051
57 5A7Y SAH 5.12821
58 2OYH GLY HIS ARG PRO 5.14469
59 5OCG 9R5 5.29101
60 4YWV SSN 5.37634
61 2W68 SIA GAL BGC 5.64103
62 5DNC ASN 5.88235
63 2NU8 COA 5.92783
64 5JFL NAD 6.07843
65 5RHN 8BR 6.08696
66 5FIT AP2 6.12245
67 6E0D XXX 6.38298
68 2I80 G1L 6.38889
69 5DBV COA 6.74157
70 3GAC ENO 6.83761
71 5FQ0 FLC 7.01754
72 1UPR 4IP 7.31707
73 5BOE PEP 7.64706
74 5ZI9 FLC 7.69231
75 3NJQ NJQ 7.77202
76 4R8L ASP 7.79221
77 4NS3 NAD 7.84314
78 6BJO DUY 8
79 2QX0 PH2 8.80503
80 5WBF LAC 10
81 1AV5 AP2 10.3175
82 5IFK HPA 10.5769
83 2WDQ TEO 11.3043
84 6MVU K4V 11.5686
85 1NC2 DOE 12.2172
86 1NC4 DOF 12.2172
87 1YQC GLV 12.9412
88 4INI AMP 13.0769
89 4JGP PYR 13.3641
90 1FMB HYB 13.4615
91 1HSL HIS 15.5462
92 5N5S NAP 16.0784
93 4CS9 AMP 17.4603
94 2Y5D NAP 18.4314
95 5L13 6ZE 18.6275
96 5IUW IAC 19.0196
97 5IUW NAD 19.0196
98 5KF6 NAD 19.2157
99 3N1S 5GP 19.3277
100 4PZ2 NAD 19.8039
101 1WQ1 AF3 20.3593
102 6B5G NAD 20.5882
103 6B5G CQY 20.5882
104 4PXL NAD 20.5882
105 2IMP NAI 20.9804
106 3VZ3 NAP 22.3195
107 3VZ3 SSN 22.3195
108 5UCD NAP 22.5383
109 5X5U NAD 22.5743
110 3JZ4 NAP 22.9412
111 6FK3 PPI 24.3137
112 4OE4 NAD 24.5098
113 3RHJ NAP 25.098
114 3IWK NAD 25.4902
115 4LH0 GLV 27.8431
116 4I8P NAD 28.2692
117 5L2M 6ZY 29.0196
118 4I9B NAD 29.4004
119 1O9J NAD 30.3922
120 4ZUL UN1 30.3922
121 3IWJ NAD 30.6163
122 2BJK NAD 30.7843
123 4A0M NAD 30.9804
124 3HAZ NAD 31.5686
125 1T90 NAD 32.5103
126 1KY8 NAP 32.9341
127 2QE0 NAP 33.8947
128 4I3V NAD 35.041
129 2WOX NDP 35.8824
130 2WME NAP 35.8824
131 3EFV NAD 36.7965
Pocket No.: 2; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found with APoc: 25
This union binding pocket(no: 2) in the query (biounit: 1ez0.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4JZ8 CIT 1.57729
2 3OBT SLB 1.6129
3 5JVB 2PO 1.78571
4 5H4S RAM 2.11268
5 5XHA FRU 2.7451
6 2CHN NGT 3.13725
7 1O9W NAG 3.38983
8 5AVF TAU 3.50195
9 3E3U NVC 3.5533
10 4C2G ALA ALA ALA ALA 3.58744
11 3FSY SCA 3.91566
12 4ZH7 FUC GAL NAG GAL FUC 4.11765
13 5FPE 3TR 4.13437
14 5FUI APY 4.54545
15 5EXT ADP 4.70588
16 4OW0 S88 4.74684
17 2O1C PPV 5.33333
18 3T0W DIW 5.69106
19 5KJW 53C 5.88235
20 2CJU PHX 7.07965
21 3DUV KDO 7.25191
22 3QXV MTX 8.73016
23 4PYA 2X3 11.1801
24 5X2N ALA 12
25 4RYV ZEA 21.2903
Pocket No.: 3; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 1ez0.bio3) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQK PIO None
2 5KWW 6YA 1.37255
3 4WCX MET 1.875
4 4OUJ LBT 1.9544
5 5L2R MLA 2.35294
6 2F2H XTG 2.54902
7 1M2Z BOG 2.72374
8 2OG2 MLI 2.78552
9 5XG5 A2G 4.13793
10 4PTN PYR 4.66472
11 1KSK URA 5.55556
12 4YEE 4CQ 5.55556
13 6FA4 D1W 7.51445
14 3ITJ CIT 9.76331
Pocket No.: 4; Query (leader) PDB : 1EZ0; Ligand: NAP; 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: 1ez0.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1ez0.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 1ez0.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5G48 1FL 3.74332
2 3QSB 743 6.55738
Pocket No.: 8; Query (leader) PDB : 1EZ0; Ligand: NAP; Similar sites found with APoc: 1
This union binding pocket(no: 8) in the query (biounit: 1ez0.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2IMP LAC 20.9804
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