Receptor
PDB id Resolution Class Description Source Keywords
5UCD 2.28 Å EC: 1.2.1.28 BENZALDEHYDE DEHYDROGENASE, A CLASS 3 ALDEHYDE DEHYDROGENASE BOUND NADP+ AND BENZOATE ADDUCT PSEUDOMONAS PUTIDA DEHYDROGENASE OXIDOREDUCTASE NADP+ CLASS 3 ALDEHYDE DEHYDADDUCT COVALENT CATALYSIS MANDELATE RACEMASE PATHWAY
Ref.: STRUCTURE AND MECHANISM OF BENZALDEHYDE DEHYDROGENA PSEUDOMONAS PUTIDA ATCC 12633, A MEMBER OF THE CLAS ALDEHYDE DEHYDROGENASE SUPERFAMILY. PROTEIN ENG. DES. SEL. V. 30 271 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP B:501;
A:501;
Valid;
Valid;
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
5UCD 2.28 Å EC: 1.2.1.28 BENZALDEHYDE DEHYDROGENASE, A CLASS 3 ALDEHYDE DEHYDROGENASE BOUND NADP+ AND BENZOATE ADDUCT PSEUDOMONAS PUTIDA DEHYDROGENASE OXIDOREDUCTASE NADP+ CLASS 3 ALDEHYDE DEHYDADDUCT COVALENT CATALYSIS MANDELATE RACEMASE PATHWAY
Ref.: STRUCTURE AND MECHANISM OF BENZALDEHYDE DEHYDROGENA PSEUDOMONAS PUTIDA ATCC 12633, A MEMBER OF THE CLAS ALDEHYDE DEHYDROGENASE SUPERFAMILY. PROTEIN ENG. DES. SEL. V. 30 271 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5UCD - 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 1 families.
1 5UCD - 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 5UCD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3SZB - I1E C9 H10 O CCC(=O)c1c....
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 : 5UCD; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ucd.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UCD; Ligand: NAP; Similar sites found: 35
This union binding pocket(no: 2) in the query (biounit: 5ucd.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QFY NAP 0.006493 0.40387 1.62338
2 1QFY FAD 0.006493 0.40387 1.62338
3 5UAV NDP 0.002001 0.42467 2.48447
4 5UAV TFB 0.002001 0.42467 2.48447
5 4R84 CSF 0.0001808 0.41296 4.59519
6 2IHK CSF 0.003596 0.41078 5.76441
7 1EZ0 NAP 0.0000002252 0.57547 22.5383
8 5JFL NAD 0.0000009481 0.54661 25.7634
9 2Y5D NAP 0.000000004961 0.63394 28.6517
10 4ZUL UN1 0.0000001095 0.58577 32.1663
11 5KF6 NAD 0.00000000004921 0.72374 33.2604
12 4I3V NAD 0.000000000006572 0.75584 33.9168
13 2BJK NAD 0.0002621 0.51093 33.9168
14 3HAZ NAD 0.0006443 0.46845 34.3545
15 4LH0 GLV 0.000000002602 0.66372 35.4486
16 4NS3 NAD 0.0000002102 0.51721 36.3239
17 4PZ2 NAD 0.000000000002616 0.77175 38.7309
18 3EFV NAD 0.000000003581 0.64208 39.8249
19 1KY8 NAP 0.005043 0.47025 39.8249
20 1O9J NAD 0.00000000006515 0.71347 40.919
21 4YWV SSN 0.0000003853 0.56619 41.1379
22 3JZ4 NAP 0.0000000004631 0.67146 42.2319
23 4I8P NAD 0.000000000007763 0.75852 42.4508
24 3IWK NAD 0.00000005356 0.55274 42.8884
25 3RHJ NAP 0.00000000001252 0.76025 43.1072
26 3VZ3 NAP 0.0000000002043 0.69647 43.5449
27 3VZ3 SSN 0.000000001516 0.67109 43.5449
28 4I9B NAD 0.00000004599 0.54794 43.5449
29 3IWJ NAD 0.00000003332 0.53405 43.5449
30 2QE0 NAP 0.00000000001085 0.76969 43.9825
31 1T90 NAD 0.000000000001903 0.77724 44.639
32 5L13 6ZE 0.00000000007885 0.75123 44.639
33 4A0M NAD 0.00000000003585 0.72653 46.1707
34 2WOX NDP 0.000000000001827 0.78648 47.4836
35 2WME NAP 0.00000000569 0.5678 47.7024
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