Receptor
PDB id Resolution Class Description Source Keywords
1OJ7 2 Å EC: 1.-.-.- STRUCTURAL GENOMICS, UNKNOWN FUNCTION CRYSTAL STRUCTURE OF E. COLI K-12 YQHD ESCHERICHIA COLI OXIDOREDUCTASE HYPOTHETICAL OXIDOREDUCTASE STRUCTURAL GENOMICS REDUCTASE
Ref.: CRYSTAL STRUCTURE OF E.COLI ALCOHOL DEHYDROGENASE YQHD: EVIDENCE OF A COVALENTLY MODIFIED NADP COENZYME J.MOL.BIOL. V. 342 489 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BO3 A:1389;
C:1390;
Invalid;
Invalid;
none;
none;
submit data
61.833 B H3 O3 B(O)(...
CL C:1389;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NZQ A:1388;
B:1388;
D:1388;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
779.436 C21 H32 N7 O19 P3 c1nc(...
ZN B:1389;
C:1388;
D:1389;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OJ7 2 Å EC: 1.-.-.- STRUCTURAL GENOMICS, UNKNOWN FUNCTION CRYSTAL STRUCTURE OF E. COLI K-12 YQHD ESCHERICHIA COLI OXIDOREDUCTASE HYPOTHETICAL OXIDOREDUCTASE STRUCTURAL GENOMICS REDUCTASE
Ref.: CRYSTAL STRUCTURE OF E.COLI ALCOHOL DEHYDROGENASE YQHD: EVIDENCE OF A COVALENTLY MODIFIED NADP COENZYME J.MOL.BIOL. V. 342 489 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1OJ7 - NZQ C21 H32 N7 O19 P3 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1OJ7 - NZQ C21 H32 N7 O19 P3 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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: NZQ; Similar ligands found: 132
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 1DG 0.586466 0.987013
13 DG1 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 AGS 0.491228 0.864198
28 SAP 0.491228 0.864198
29 TXD 0.480916 0.9
30 BA3 0.477477 0.909091
31 TXE 0.477273 0.924051
32 ATP 0.473684 0.909091
33 AP0 0.473684 0.936709
34 B4P 0.473214 0.909091
35 ADP 0.473214 0.909091
36 AP5 0.473214 0.909091
37 OAD 0.471545 0.886076
38 PO4 PO4 A A A A PO4 0.471545 0.846154
39 APR 0.469565 0.884615
40 5FA 0.469565 0.909091
41 AR6 0.469565 0.884615
42 AQP 0.469565 0.909091
43 AN2 0.469027 0.897436
44 CO7 0.466667 0.802198
45 OMR 0.466165 0.804598
46 AD9 0.465517 0.886076
47 PAP 0.465517 0.896104
48 3OD 0.464 0.886076
49 EAD 0.462069 0.9375
50 ENP 0.459677 0.839506
51 ACQ 0.457627 0.910256
52 V3L 0.457627 0.884615
53 2A5 0.456897 0.8625
54 ADQ 0.455285 0.886076
55 A1R 0.455285 0.853659
56 OVE 0.454545 0.82716
57 CA0 0.452174 0.886076
58 7D4 0.452174 0.82716
59 M33 0.452174 0.873418
60 50T 0.448276 0.873418
61 ACP 0.448276 0.910256
62 SRP 0.446281 0.875
63 4AD 0.443548 0.8875
64 7D3 0.442478 0.82716
65 ADJ 0.442029 0.869048
66 5AL 0.441667 0.873418
67 00A 0.44 0.853659
68 A3P 0.438596 0.883117
69 UP5 0.437037 0.935897
70 ANP 0.433333 0.886076
71 PR8 0.433071 0.823529
72 A 0.432432 0.883117
73 AMP 0.432432 0.883117
74 PAJ 0.432 0.833333
75 NDO 0.431507 0.886076
76 4TC 0.430657 0.936709
77 P1H 0.430464 0.914634
78 PPS 0.429752 0.802326
79 BIS 0.429688 0.853659
80 48N 0.42963 0.865854
81 ADX 0.42735 0.802326
82 ATF 0.42623 0.875
83 AV2 0.42623 0.8375
84 8QN 0.424 0.873418
85 N01 0.423611 0.873418
86 3AM 0.423423 0.846154
87 DTP 0.421488 0.85
88 3AT 0.421488 0.909091
89 ABM 0.421053 0.8375
90 AMO 0.420635 0.898734
91 PRX 0.420168 0.817073
92 FA5 0.419847 0.898734
93 PTJ 0.418605 0.843373
94 1ZZ 0.418605 0.793103
95 CNA 0.41844 0.898734
96 7D5 0.418182 0.802469
97 AFH 0.41791 0.855422
98 AHX 0.417323 0.865854
99 DND 0.416058 0.898734
100 NXX 0.416058 0.898734
101 ADP MG 0.415254 0.82716
102 NAJ PZO 0.413793 0.9125
103 OOB 0.412698 0.897436
104 5SV 0.412698 0.77907
105 AMP MG 0.412281 0.814815
106 9SN 0.412214 0.843373
107 BEF ADP 0.411765 0.807229
108 ADP BEF 0.411765 0.807229
109 DAT 0.411765 0.85
110 T5A 0.411348 0.926829
111 WAQ 0.410853 0.853659
112 LAD 0.410853 0.833333
113 UPA 0.410072 0.924051
114 GAP 0.409836 0.839506
115 TAT 0.409836 0.875
116 YAP 0.409091 0.8875
117 APC 0.408333 0.898734
118 ME8 0.407692 0.813953
119 NB8 0.407692 0.865854
120 AR6 AR6 0.407407 0.860759
121 DLL 0.40625 0.897436
122 ADP PO3 0.404959 0.858974
123 SRA 0.403509 0.839506
124 3UK 0.403101 0.886076
125 A12 0.401709 0.898734
126 AP2 0.401709 0.898734
127 ATP MG 0.401639 0.82716
128 139 0.401408 0.890244
129 DCA 0.401361 0.8
130 ETB 0.401361 0.808989
131 ADP VO4 0.4 0.85
132 VO4 ADP 0.4 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OJ7; Ligand: NZQ; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 1oj7.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UBS DIF 0.01811 0.42807 1.78117
2 5HYR EST 0.02016 0.41 2.32558
3 3B6R ADP 0.01699 0.41027 2.62467
4 1VJ7 GPX 0.03099 0.4195 2.79898
5 4TX6 38B 0.02476 0.41264 2.90323
6 3LKF PC 0.02198 0.41398 3.01003
7 4P53 NAI 0.000000841 0.55495 3.18627
8 3UU7 2OH 0.01287 0.4361 3.18725
9 2J5V PCA 0.005595 0.45468 3.26975
10 4AG5 ADP 0.02764 0.41947 3.31633
11 3ITJ CIT 0.02348 0.42802 3.84615
12 1UI0 URA 0.02262 0.41861 3.90244
13 4ZBY URA 0.009694 0.44208 4.12371
14 4RGQ NDP 0.00002981 0.48936 4.34783
15 4RGQ 1GP 0.00005122 0.46291 4.34783
16 4RGQ 13P 0.00004564 0.45376 4.34783
17 3B8I OXL 0.01286 0.44708 4.87805
18 1D8C GLV 0.006557 0.4673 4.90196
19 3CV2 OXL 0.01438 0.44347 4.90196
20 1P7T PYR 0.01217 0.4419 4.90196
21 3BY9 SIN 0.03051 0.41739 5.76923
22 1YYE 196 0.02216 0.40797 5.97015
23 3UN3 G16 0.008582 0.41476 6.01504
24 2YJD YJD 0.01371 0.41477 6.66667
25 3QDW A2G 0.04897 0.40418 7.69231
26 1MFD GLA MMA ABE 0.02658 0.40405 8.83721
27 2CUN 3PG 0.04051 0.40575 10.049
28 1DQS NAD 0.0000001384 0.52174 11.1959
29 4JD0 1KH 0.04005 0.41147 11.5538
30 5FB3 NDP 0.000002196 0.52474 12.7219
31 2GRU NAD 0.00001556 0.44343 12.7717
32 5TPR NAD 0.0000003957 0.55292 13.7255
33 1JQ5 NAD 0.00003224 0.49603 15.4054
34 1MFA GLA MMA ABE 0.01235 0.43707 15.748
35 3ZOK NAD 0.0000007761 0.50902 15.873
36 1XAJ CRB 0.0000002003 0.51163 24.2938
37 1XAJ NAD 0.0000002003 0.51163 24.2938
38 3CLH NAD 0.000005571 0.45038 24.7813
39 1VHD NAP 0.00000000006746 0.68868 35.31
40 1O2D NAP 0.00000000001492 0.70599 35.8491
41 5BR4 NAD 0.0000000008926 0.64078 37.8517
42 1RRM APR 0.00000004345 0.65347 39.8964
Pocket No.: 2; Query (leader) PDB : 1OJ7; Ligand: NZQ; 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: 1oj7.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1OJ7; Ligand: NZQ; Similar sites found: 13
This union binding pocket(no: 3) in the query (biounit: 1oj7.bio2) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JIE BMA 0.04617 0.40578 2.20588
2 5DXE EST 0.01965 0.40949 2.29885
3 3M89 GSP 0.03312 0.40157 2.94118
4 3G3R ANP 0.03146 0.41497 3.05085
5 4MGD 27N 0.01001 0.4239 3.13725
6 3UUD EST 0.01899 0.41023 3.18725
7 1YOE RIB 0.02295 0.41722 3.72671
8 3NOJ PYR 0.01857 0.42804 3.78151
9 3LM9 ADP 0.03478 0.40049 4.30464
10 1OFZ FUL 0.02272 0.41924 4.48718
11 4PU6 ASP 0.04131 0.40747 6.10687
12 3ALT MLB 0.0334 0.40102 8.28025
13 1QO0 BMD 0.03792 0.40581 35.2041
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