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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 318 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 280 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 5 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: 138
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 7L1 0.492958 0.774194
28 SAP 0.491228 0.864198
29 AGS 0.491228 0.864198
30 TXD 0.480916 0.9
31 80F 0.478261 0.926829
32 BA3 0.477477 0.909091
33 TXE 0.477273 0.924051
34 AP0 0.473684 0.936709
35 HEJ 0.473684 0.909091
36 ATP 0.473684 0.909091
37 B4P 0.473214 0.909091
38 AP5 0.473214 0.909091
39 ADP 0.473214 0.909091
40 OAD 0.471545 0.886076
41 9X8 0.471545 0.841463
42 PO4 PO4 A A A A PO4 0.471545 0.846154
43 AQP 0.469565 0.909091
44 5FA 0.469565 0.909091
45 AR6 0.469565 0.884615
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 AD9 0.465517 0.886076
51 PAP 0.465517 0.896104
52 3OD 0.464 0.886076
53 EAD 0.462069 0.9375
54 ENP 0.459677 0.839506
55 ACQ 0.457627 0.910256
56 V3L 0.457627 0.884615
57 2A5 0.456897 0.8625
58 AT4 0.45614 0.875
59 ADQ 0.455285 0.886076
60 A1R 0.455285 0.853659
61 OVE 0.454545 0.82716
62 CA0 0.452174 0.886076
63 M33 0.452174 0.873418
64 7D4 0.452174 0.82716
65 ACP 0.448276 0.910256
66 50T 0.448276 0.873418
67 SRP 0.446281 0.875
68 6YZ 0.446281 0.910256
69 4AD 0.443548 0.8875
70 A3R 0.443548 0.853659
71 7D3 0.442478 0.82716
72 ADJ 0.442029 0.869048
73 5AL 0.441667 0.873418
74 00A 0.44 0.853659
75 A3P 0.438596 0.883117
76 UP5 0.437037 0.935897
77 DQV 0.43609 0.922078
78 ANP 0.433333 0.886076
79 PR8 0.433071 0.823529
80 AMP 0.432432 0.883117
81 A 0.432432 0.883117
82 PAJ 0.432 0.833333
83 NDO 0.431507 0.886076
84 4TC 0.430657 0.936709
85 P1H 0.430464 0.914634
86 PPS 0.429752 0.802326
87 BIS 0.429688 0.853659
88 48N 0.42963 0.865854
89 ADX 0.42735 0.802326
90 ATF 0.42623 0.875
91 AV2 0.42623 0.8375
92 8QN 0.424 0.873418
93 N01 0.423611 0.873418
94 3AM 0.423423 0.846154
95 NAJ PYZ 0.421769 0.869048
96 DTP 0.421488 0.85
97 3AT 0.421488 0.909091
98 ABM 0.421053 0.8375
99 AMO 0.420635 0.898734
100 PRX 0.420168 0.817073
101 FA5 0.419847 0.898734
102 PTJ 0.418605 0.843373
103 1ZZ 0.418605 0.793103
104 CNA 0.41844 0.898734
105 7D5 0.418182 0.802469
106 AFH 0.41791 0.855422
107 AHX 0.417323 0.865854
108 NXX 0.416058 0.898734
109 DND 0.416058 0.898734
110 NAJ PZO 0.413793 0.9125
111 5SV 0.412698 0.77907
112 OOB 0.412698 0.897436
113 9SN 0.412214 0.843373
114 DAT 0.411765 0.85
115 T5A 0.411348 0.926829
116 WAQ 0.410853 0.853659
117 LAD 0.410853 0.833333
118 UPA 0.410072 0.924051
119 T99 0.409836 0.875
120 TAT 0.409836 0.875
121 GAP 0.409836 0.839506
122 YAP 0.409091 0.8875
123 APC 0.408333 0.898734
124 NB8 0.407692 0.865854
125 ME8 0.407692 0.813953
126 AR6 AR6 0.407407 0.860759
127 DLL 0.40625 0.897436
128 ADP PO3 0.404959 0.858974
129 SRA 0.403509 0.839506
130 3UK 0.403101 0.886076
131 A12 0.401709 0.898734
132 AP2 0.401709 0.898734
133 139 0.401408 0.890244
134 ETB 0.401361 0.808989
135 DCA 0.401361 0.8
136 VO4 ADP 0.4 0.85
137 B5V 0.4 0.875
138 ADP VO4 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 with APoc: 60
This union binding pocket(no: 1) in the query (biounit: 1oj7.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4UBS DIF 1.78117
2 1W55 GPP 1.88679
3 4CSD MFU 2.20588
4 6CAM BGC 2.25989
5 4DDY DN6 2.28137
6 5HYR EST 2.32558
7 2OFW ADX 2.40385
8 3B6R ADP 2.62467
9 1VJ7 GPX 2.79898
10 4TX6 38B 2.90323
11 3LKF PC 3.01003
12 4MGD 27N 3.13725
13 5OKT 9XK 3.18471
14 4P53 NAI 3.18627
15 2D3N GLC GLC GLC 3.18627
16 3UU7 2OH 3.18725
17 2J5V PCA 3.26975
18 4AG5 ADP 3.31633
19 4JJF N2I 3.77907
20 3ITJ CIT 3.84615
21 1UI0 URA 3.90244
22 4XFR CIT 3.92157
23 4RGQ 1GP 4.34783
24 4RGQ 13P 4.34783
25 4RGQ NDP 4.34783
26 2R68 SUP 4.65686
27 3B8I OXL 4.87805
28 1D8C GLV 4.90196
29 3CV2 OXL 4.90196
30 1P7T PYR 4.90196
31 1ONI BEZ 5.07246
32 3BY9 SIN 5.76923
33 1YYE 196 5.97015
34 3UN3 G16 6.01504
35 5NG7 SER 6.35452
36 2YJD YJD 6.66667
37 2BS5 BGC GAL FUC 6.66667
38 3QDW A2G 7.69231
39 1MFD GLA MMA ABE 8.83721
40 3TKY SAH 9.51087
41 2CUN 3PG 10.049
42 6A4R ASP 11.0294
43 1DQS NAD 11.1959
44 1DQS CRB 11.1959
45 4JD0 1KH 11.5538
46 5XFI NAG NAG BMA MAN MAN NAG GAL NAG 12.4183
47 6GMN F4E 12.5
48 5FB3 NDP 12.7219
49 2GRU NAD 12.7717
50 5TPR NAD 13.7255
51 1JQ5 NAD 15.4054
52 1MFA GLA MMA ABE 15.748
53 3ZOK NAD 15.873
54 5K8C NAD 23.1844
55 1XAJ NAD 24.2938
56 1XAJ CRB 24.2938
57 3CLH NAD 24.7813
58 1VHD NAP 35.31
59 1O2D NAP 35.8491
60 1RRM APR 39.8964
Pocket No.: 2; Query (leader) PDB : 1OJ7; Ligand: NZQ; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 1oj7.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4L9Z OXL 1.47493
2 4MGB XDH 3.13725
3 2NV2 GLN 3.43137
4 6FYQ PLP 3.67647
5 4Q86 AMP 3.67647
6 5MB4 NAG 4.48878
7 5XH2 NPO 4.96183
8 3AI3 SOL 5.32319
9 1GPM CIT 5.39216
10 5E62 Z3Q GAL 5N6 6.04027
11 6EV2 BGC 6.30631
12 1TZJ A3B 6.50888
13 4BI7 PGA 9.72763
14 1Q7L GLY 12.5
15 2GRU EXO 12.7717
16 1QO0 BMD 35.2041
Pocket No.: 3; Query (leader) PDB : 1OJ7; Ligand: NZQ; Similar sites found with APoc: 21
This union binding pocket(no: 3) in the query (biounit: 1oj7.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 2QJT AMP 1.98864
2 4JIE BMA 2.20588
3 5WGQ EST 2.29885
4 5DXE EST 2.29885
5 5WGD EST 2.29885
6 2QZO KN1 2.32558
7 1IXE CIT 2.65252
8 3M89 GSP 2.94118
9 3G3R ANP 3.05085
10 4MG7 27H 3.13725
11 3UUD EST 3.18725
12 1YOE RIB 3.72671
13 3NOJ PYR 3.78151
14 1OFZ FUC 4.48718
15 1OFZ FUL 4.48718
16 3E4O SIN 4.59016
17 4PU6 ASP 6.10687
18 6F7X MFU 6.66667
19 1NXJ TLA 7.10383
20 3ALT MLB 8.28025
21 1APZ ASP 17.0213
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