Receptor
PDB id Resolution Class Description Source Keywords
4OSP 2.25 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF URDAMYCIN C-6 KETOREDUCTASE DOMAIN WITH BOUND NADP AND RABELOMYCIN STREPTOMYCES FRADIAE ROSSMANN FOLD KETOREDUCTASE NADPH BINDING OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX OXIDOREDUCTASE-ANTIBIOTIC
Ref.: STRUCTURE-BASED ENGINEERING OF ANGUCYCLINONE 6-KETOREDUCTASES. CHEM.BIOL. V. 21 1381 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2V4 A:302;
Valid;
none;
submit data
338.311 C19 H14 O6 C[C@]...
NAP A:301;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OSP 2.25 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF URDAMYCIN C-6 KETOREDUCTASE DOMAIN WITH BOUND NADP AND RABELOMYCIN STREPTOMYCES FRADIAE ROSSMANN FOLD KETOREDUCTASE NADPH BINDING OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX OXIDOREDUCTASE-ANTIBIOTIC
Ref.: STRUCTURE-BASED ENGINEERING OF ANGUCYCLINONE 6-KETOREDUCTASES. CHEM.BIOL. V. 21 1381 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 4OSP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4OSP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
4 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4OSP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2ZAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2V4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2V4 1 1
Ligand no: 2; 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 : 4OSP; Ligand: 2V4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4osp.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4OSP; Ligand: NAP; Similar sites found with APoc: 45
This union binding pocket(no: 2) in the query (biounit: 4osp.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1XSE NDP 12.9278
2 1FK8 NAD 17.5097
3 5L53 NAP 19.7719
4 1W8D NAP 32.1192
5 1W73 NAP 32.1192
6 3ZV6 NAD 32.3194
7 3ZV6 4HB 32.3194
8 1W6U NAP 33.1126
9 2BD0 NAP 33.8403
10 2GDZ NAD 36.1217
11 1H5Q NAP 37.3585
12 2DKN NAI 39.6078
13 4CLO NAP 40.3042
14 4FC7 NAP 40.6844
15 4FC7 COA 40.6844
16 5O42 9JW 40.8759
17 5O42 BGC 40.8759
18 5O42 NAD 40.8759
19 5OVL NAP 41.0646
20 3AFN NAP 41.8605
21 1E3W NAD 43.295
22 1E6W NAD 43.4615
23 1U7T TDT 43.6782
24 1U7T NAD 43.6782
25 1X1T NAD 44.6154
26 3V1U NAD 45.2471
27 2CFC NAD 46
28 1PR9 NAP 46.3115
29 3D3W NAP 46.3115
30 3O03 NAP 46.3878
31 6F9Q NAD 46.7681
32 1NFQ NAI 46.9231
33 4ZA2 NAD 47.4308
34 1AE1 NAP 47.5285
35 2Q2V NAD 47.8431
36 3AY6 NAI 47.9087
37 3AY6 BGC 47.9087
38 2B4Q NAP 47.9087
39 6CI9 NAP 48.6486
40 1XHL NDP 49.0494
41 1XKQ NDP 49.4297
42 1Q7B NAP 49.5902
43 5Z2L NDP 49.7959
44 1ZK4 NAP 49.8008
45 1ZK4 AC0 49.8008
46 1GEG NAD 50
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