Receptor
PDB id Resolution Class Description Source Keywords
4A0S 1.9 Å EC: 7.-.-.- STRUCTURE OF THE 2-OCTENOYL-COA CARBOXYLASE REDUCTASE CINF I COMPLEX WITH NADP AND 2-OCTENOYL-COA STREPTOMYCES SP. OXIDOREDUCTASE TRANSFERASE CINNABARAMIDE PKS BIOSYNTHESIS
Ref.: UNUSUAL CARBON FIXATION GIVING RISE TO DIVERSE POLY EXTENDER UNITS NAT.CHEM.BIOL. V. 8 117 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO8 A:1446;
B:1447;
C:1446;
D:1446;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
893.73 C29 H50 N7 O17 P3 S CCCCC...
NAP A:1447;
B:1446;
C:1445;
D:1445;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
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
4A0S 1.9 Å EC: 7.-.-.- STRUCTURE OF THE 2-OCTENOYL-COA CARBOXYLASE REDUCTASE CINF I COMPLEX WITH NADP AND 2-OCTENOYL-COA STREPTOMYCES SP. OXIDOREDUCTASE TRANSFERASE CINNABARAMIDE PKS BIOSYNTHESIS
Ref.: UNUSUAL CARBON FIXATION GIVING RISE TO DIVERSE POLY EXTENDER UNITS NAT.CHEM.BIOL. V. 8 117 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4A0S - 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 250 families.
1 4A0S - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4A0S - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CO8; Similar ligands found: 137
No: Ligand ECFP6 Tc MDL keys Tc
1 CO8 1 1
2 5F9 0.992126 1
3 ST9 0.992126 1
4 UCC 0.992126 1
5 MFK 0.992126 1
6 DCC 0.992126 1
7 MYA 0.992126 1
8 HXC 0.953125 1
9 BCO 0.884615 0.977528
10 YNC 0.869565 0.945055
11 HDC 0.868613 1
12 GRA 0.865672 0.955556
13 1HE 0.856061 0.956044
14 1VU 0.854962 0.988764
15 SCA 0.843284 0.955556
16 IVC 0.842105 0.966292
17 3HC 0.842105 0.966292
18 CS8 0.834532 0.988889
19 MLC 0.828358 0.955556
20 ACO 0.824427 0.988764
21 HGG 0.823529 0.955556
22 MRS 0.822695 1
23 MRR 0.822695 1
24 CAA 0.822222 0.966292
25 UOQ 0.815603 0.977778
26 NHM 0.815603 0.977778
27 NHW 0.815603 0.977778
28 0ET 0.814286 0.977778
29 3KK 0.81203 0.977528
30 8Z2 0.811189 0.988889
31 COS 0.80916 0.934066
32 CAO 0.80916 0.923913
33 OXK 0.80597 0.955556
34 FAQ 0.804348 0.955556
35 0T1 0.8 0.955056
36 CO6 0.8 0.977528
37 2MC 0.794118 0.935484
38 TGC 0.792857 0.945055
39 FYN 0.785185 0.955056
40 DCA 0.784615 0.955056
41 COO 0.782609 0.955556
42 MCA 0.782609 0.966667
43 COK 0.779412 0.934066
44 SOP 0.779412 0.955556
45 MC4 0.776978 0.925532
46 CMC 0.773723 0.934066
47 COA 0.772727 0.955056
48 1GZ 0.771429 0.945055
49 BYC 0.771429 0.955556
50 IRC 0.771429 0.966292
51 COW 0.771429 0.945055
52 30N 0.768657 0.876289
53 AMX 0.768657 0.94382
54 CAJ 0.768116 0.955556
55 BCA 0.765957 0.945055
56 COA PLM 0.763889 0.966667
57 PLM COA 0.763889 0.966667
58 CMX 0.762963 0.933333
59 A1S 0.76259 0.955556
60 2NE 0.762238 0.934783
61 3CP 0.758865 0.934066
62 COF 0.758865 0.913979
63 ETB 0.757576 0.922222
64 HAX 0.751825 0.913043
65 2CP 0.751773 0.945055
66 SCO 0.75 0.933333
67 1CZ 0.75 0.945055
68 NMX 0.748201 0.865979
69 2KQ 0.746479 0.977778
70 FCX 0.744526 0.903226
71 FAM 0.744526 0.913043
72 SCD 0.742857 0.933333
73 4CA 0.741259 0.923913
74 CA6 0.741007 0.887755
75 MCD 0.741007 0.955556
76 WCA 0.734694 0.934783
77 4KX 0.72973 0.924731
78 CCQ 0.726027 0.935484
79 CIC 0.726027 0.934066
80 0FQ 0.721088 0.934066
81 4CO 0.721088 0.923913
82 DAK 0.72 0.924731
83 01A 0.716216 0.894737
84 HFQ 0.713333 0.913979
85 1CV 0.711409 0.955556
86 CA8 0.710345 0.868687
87 YE1 0.708333 0.923077
88 1HA 0.707792 0.934783
89 UCA 0.70625 0.977778
90 NHQ 0.705882 0.944444
91 S0N 0.702703 0.913043
92 01K 0.692308 0.955556
93 7L1 0.687943 0.988764
94 F8G 0.687898 0.93617
95 CA3 0.679245 0.934066
96 COT 0.677215 0.934066
97 CA5 0.668712 0.894737
98 CO7 0.662162 0.955556
99 93P 0.654545 0.923913
100 93M 0.64497 0.923913
101 COD 0.628571 0.94382
102 HMG 0.605096 0.923077
103 5TW 0.6 0.93617
104 4BN 0.6 0.93617
105 JBT 0.592391 0.916667
106 OXT 0.588889 0.93617
107 BSJ 0.551913 0.904255
108 ASP ASP ASP ILE CMC NH2 0.534091 0.913043
109 191 0.52795 0.887755
110 PAP 0.51938 0.775281
111 RFC 0.5 0.956044
112 SFC 0.5 0.956044
113 PPS 0.485075 0.721649
114 ACE SER ASP ALY THR NH2 COA 0.484375 0.913043
115 A3P 0.472868 0.764045
116 0WD 0.470968 0.755319
117 1ZZ 0.461538 0.866667
118 OMR 0.444444 0.877778
119 S2N 0.43662 0.688889
120 PTJ 0.431507 0.833333
121 MDE 0.421875 0.978022
122 PUA 0.420732 0.784946
123 A22 0.41958 0.777778
124 MYR AMP 0.418919 0.846154
125 NA7 0.417808 0.820225
126 3AM 0.415385 0.752809
127 YLB 0.414013 0.888889
128 PAJ 0.413793 0.844444
129 ATR 0.410072 0.764045
130 5SV 0.406897 0.853933
131 WAQ 0.405405 0.822222
132 YLP 0.403846 0.888889
133 A2D 0.402985 0.766667
134 A2R 0.402778 0.777778
135 3OD 0.402685 0.788889
136 SAP 0.4 0.791209
137 AGS 0.4 0.791209
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 : 4A0S; Ligand: CO8; 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: 4a0s.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4A0S; Ligand: CO8; 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: 4a0s.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4A0S; Ligand: NAP; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4a0s.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4Y1B NAP 47.2941
Pocket No.: 4; Query (leader) PDB : 4A0S; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4a0s.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4A0S; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4a0s.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4A0S; Ligand: CO8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4a0s.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4A0S; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4a0s.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4A0S; Ligand: CO8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4a0s.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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