Receptor
PDB id Resolution Class Description Source Keywords
5YVM 2.12 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE ARCHAEAL HALO-THERMOPHILIC RED SEA ALCOHOL DEHYDROGENASE ADH/D1 BOUND TO NZQ CANDIDATE DIVISON MSBL1 ARCHAEON SCGC-AAA259E19 PROTEIN-COFACTOR COMPLEX DEHYDROGENASE NZQ 5S6S-NADPH(OH)HALOPHILIC THERMOPHILIC OXIDOREDUCTASE
Ref.: IDENTIFICATION AND EXPERIMENTAL CHARACTERIZATION OF EXTREMOPHILIC BRINE POOL ALCOHOL DEHYDROGENASE FROM AMPLIFIED GENOMES ACS CHEM. BIOL. V. 13 161 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:501;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
NZQ A:502;
 Valid;
 none;
 submit data
779.436 C21 H32 N7 O19 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YVR 1.9 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE H277A MUTANT OF ADH/D1, AN ARCHAEAL THERMOPHILIC RED SEA BRINE POOL ALCOHOL DEHYDROGENASE CANDIDATE DIVISON MSBL1 ARCHAEON SCGC-AAA259E19 PROTEIN-COFACTOR COMPLEX DEHYDROGENASE MUTANT HALOPHILICTHERMOPHILIC OXIDOREDUCTASE
Ref.: IDENTIFICATION AND EXPERIMENTAL CHARACTERIZATION OF EXTREMOPHILIC BRINE POOL ALCOHOL DEHYDROGENASE FROM AMPLIFIED GENOMES ACS CHEM. BIOL. V. 13 161 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 5YVS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5YVR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 5YVM - NZQ C21 H32 N7 O19 P3 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 5YVS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5YVR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 5YVM - NZQ C21 H32 N7 O19 P3 c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 5YVS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5YVR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 5YVM - NZQ C21 H32 N7 O19 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NZQ; Similar ligands found: 150
No: Ligand ECFP6 Tc MDL keys Tc
1 NZQ 1 1
2 NPW 0.761062 0.974684
3 NDP 0.686441 0.987013
4 A2R 0.64486 0.897436
5 XNP 0.642276 0.9375
6 A22 0.638889 0.922078
7 ATR 0.634615 0.883117
8 NA7 0.630631 0.898734
9 TXP 0.626016 0.9125
10 NAX 0.603306 0.962025
11 A2P 0.592233 0.87013
12 DG1 0.586466 0.987013
13 1DG 0.586466 0.987013
14 NJP 0.570312 0.911392
15 0WD 0.565891 0.987013
16 ODP 0.55814 0.925
17 NMN AMP PO4 0.553846 0.935897
18 25L 0.546219 0.922078
19 NAI 0.539683 0.974026
20 25A 0.534483 0.909091
21 2AM 0.524272 0.858974
22 NAP 0.521739 0.910256
23 6V0 0.503876 0.961538
24 NA0 0.503546 0.898734
25 A2D 0.5 0.909091
26 TAP 0.496454 0.853659
27 7L1 0.492958 0.774194
28 AGS 0.491228 0.864198
29 TXD 0.480916 0.9
30 HQG 0.478992 0.897436
31 80F 0.478261 0.926829
32 BA3 0.477477 0.909091
33 TXE 0.477273 0.924051
34 ATP 0.473684 0.909091
35 AP0 0.473684 0.936709
36 HEJ 0.473684 0.909091
37 ADP 0.473214 0.909091
38 B4P 0.473214 0.909091
39 AP5 0.473214 0.909091
40 9X8 0.471545 0.841463
41 PO4 PO4 A A A A PO4 0.471545 0.846154
42 OAD 0.471545 0.886076
43 5FA 0.469565 0.909091
44 AR6 0.469565 0.884615
45 AQP 0.469565 0.909091
46 APR 0.469565 0.884615
47 AN2 0.469027 0.897436
48 CO7 0.466667 0.802198
49 OMR 0.466165 0.804598
50 PAP 0.465517 0.896104
51 AD9 0.465517 0.886076
52 3OD 0.464 0.886076
53 NDP DTT 0.463087 0.903614
54 EAD 0.462069 0.9375
55 ENP 0.459677 0.839506
56 V3L 0.457627 0.884615
57 ACQ 0.457627 0.910256
58 2A5 0.456897 0.8625
59 AT4 0.45614 0.875
60 A1R 0.455285 0.853659
61 ADQ 0.455285 0.886076
62 OVE 0.454545 0.82716
63 7D4 0.452174 0.82716
64 M33 0.452174 0.873418
65 CA0 0.452174 0.886076
66 ACP 0.448276 0.910256
67 50T 0.448276 0.873418
68 KG4 0.448276 0.886076
69 8LH 0.446281 0.851852
70 SRP 0.446281 0.875
71 6YZ 0.446281 0.910256
72 A3R 0.443548 0.853659
73 4AD 0.443548 0.8875
74 7D3 0.442478 0.82716
75 ADJ 0.442029 0.869048
76 KMQ 0.44186 0.875
77 5AL 0.441667 0.873418
78 00A 0.44 0.853659
79 A3P 0.438596 0.883117
80 UP5 0.437037 0.935897
81 DQV 0.43609 0.922078
82 ANP 0.433333 0.886076
83 PR8 0.433071 0.823529
84 AMP 0.432432 0.883117
85 A 0.432432 0.883117
86 PAJ 0.432 0.833333
87 NDO 0.431507 0.886076
88 4TC 0.430657 0.936709
89 P1H 0.430464 0.914634
90 8LE 0.429752 0.841463
91 PPS 0.429752 0.802326
92 BIS 0.429688 0.853659
93 48N 0.42963 0.865854
94 JNT 0.428571 0.886076
95 8LQ 0.427419 0.875
96 ADX 0.42735 0.802326
97 ATF 0.42623 0.875
98 AV2 0.42623 0.8375
99 8QN 0.424 0.873418
100 N01 0.423611 0.873418
101 3AM 0.423423 0.846154
102 NAJ PYZ 0.421769 0.869048
103 3AT 0.421488 0.909091
104 DTP 0.421488 0.85
105 45A 0.421053 0.8375
106 ABM 0.421053 0.8375
107 AMO 0.420635 0.898734
108 PRX 0.420168 0.817073
109 FA5 0.419847 0.898734
110 ADP MG 0.418803 0.858974
111 ADP BEF 0.418803 0.858974
112 1ZZ 0.418605 0.793103
113 PTJ 0.418605 0.843373
114 CNA 0.41844 0.898734
115 7D5 0.418182 0.802469
116 AFH 0.41791 0.855422
117 AHX 0.417323 0.865854
118 DND 0.416058 0.898734
119 QA7 0.416 0.841463
120 AMP MG 0.415929 0.846154
121 NAJ PZO 0.413793 0.9125
122 5SV 0.412698 0.77907
123 OOB 0.412698 0.897436
124 9SN 0.412214 0.843373
125 CUU 0.411765 0.909091
126 DAT 0.411765 0.85
127 T5A 0.411348 0.926829
128 WAQ 0.410853 0.853659
129 LAD 0.410853 0.833333
130 UPA 0.410072 0.924051
131 T99 0.409836 0.875
132 GAP 0.409836 0.839506
133 TAT 0.409836 0.875
134 APC 0.408333 0.898734
135 ME8 0.407692 0.813953
136 NB8 0.407692 0.865854
137 AR6 AR6 0.407407 0.860759
138 DLL 0.40625 0.897436
139 ATP MG 0.404959 0.858974
140 ADP PO3 0.404959 0.858974
141 SRA 0.403509 0.839506
142 3UK 0.403101 0.886076
143 A12 0.401709 0.898734
144 AP2 0.401709 0.898734
145 OZV 0.401575 0.884615
146 139 0.401408 0.890244
147 DCA 0.401361 0.8
148 ETB 0.401361 0.808989
149 B5V 0.4 0.875
150 L3W 0.4 0.948052
Similar Ligands (3D)
Ligand no: 1; Ligand: NZQ; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAD 0.8708
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5YVR; Ligand: NDP; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 5yvr.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5K8C NAD 34.9162
2 1O2D NAP 39.0836
3 1O2D NAP 39.0836
4 1VHD NAP 39.0836
5 1VLJ NAP 47.4328
6 1RRM APR 49.7409
7 1RRM APR 49.7409
Pocket No.: 2; Query (leader) PDB : 5YVR; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5yvr.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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