Receptor
PDB id Resolution Class Description Source Keywords
3b6z 1.88 Å EC: 1.-.-.- LOVASTATIN POLYKETIDE ENOYL REDUCTASE (LOVC) COMPLEXED WITH PHOSPHOADENOSYL ISOMER OF CROTONOYL-COA ASPERGILLUS TERREUS MEDIUM-CHAIN REDUCTASE ROSSMANN FOLD NADP-BINDING OXIDORE
Ref.: CRYSTAL STRUCTURE AND BIOCHEMICAL STUDIES OF THE TRANS-ACTING POLYKETIDE ENOYL REDUCTASE LOVC FROM L BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 109 11144 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO7 A:610;
 Valid;
 none;
 submit data
835.608 C25 H40 N7 O17 P3 S C/C=C...
GOL A:410;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B6Z 1.88 Å EC: 1.-.-.- LOVASTATIN POLYKETIDE ENOYL REDUCTASE (LOVC) COMPLEXED WITH PHOSPHOADENOSYL ISOMER OF CROTONOYL-COA ASPERGILLUS TERREUS MEDIUM-CHAIN REDUCTASE ROSSMANN FOLD NADP-BINDING OXIDORE
Ref.: CRYSTAL STRUCTURE AND BIOCHEMICAL STUDIES OF THE TRANS-ACTING POLYKETIDE ENOYL REDUCTASE LOVC FROM L BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 109 11144 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 3B6Z - CO7 C25 H40 N7 O17 P3 S C/C=C/C(=O....
2 3B70 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 3B6Z - CO7 C25 H40 N7 O17 P3 S C/C=C/C(=O....
2 3B70 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3B6Z - CO7 C25 H40 N7 O17 P3 S C/C=C/C(=O....
2 3B70 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CO7; Similar ligands found: 167
No: Ligand ECFP6 Tc MDL keys Tc
1 CO7 1 1
2 7L1 0.856 0.966292
3 COO 0.832061 1
4 1GZ 0.741007 0.988636
5 ACO 0.713235 0.966292
6 8Z2 0.709459 0.966667
7 WCA 0.705479 0.977528
8 3KK 0.702899 0.977273
9 DAK 0.702703 0.966667
10 CAO 0.698529 0.944444
11 COS 0.698529 0.955056
12 OXK 0.697842 0.977273
13 IVC 0.695035 0.988506
14 1VU 0.692857 0.966292
15 CO6 0.692857 0.977273
16 FYN 0.690647 0.977012
17 2MC 0.687943 0.956044
18 BCO 0.683099 0.977273
19 MLC 0.683099 0.977273
20 3HC 0.683099 0.988506
21 1HE 0.683099 0.955556
22 KFV 0.680556 0.895833
23 CAA 0.678322 0.988506
24 MCA 0.678322 0.966292
25 COK 0.673759 0.955056
26 SOP 0.673759 0.955056
27 YXR 0.673611 0.886598
28 MC4 0.673611 0.945652
29 YXS 0.673611 0.886598
30 SCA 0.673611 0.977273
31 A1S 0.671329 0.955056
32 CMC 0.669014 0.955056
33 BYC 0.668966 0.977273
34 HGG 0.668966 0.977273
35 3CP 0.668966 0.955056
36 IRC 0.668966 0.988506
37 COW 0.668966 0.966292
38 FAQ 0.664384 0.977273
39 BCA 0.664384 0.966292
40 COA 0.664234 0.977012
41 0T1 0.664234 0.954545
42 1CZ 0.662162 0.966292
43 CO8 0.662162 0.955556
44 30N 0.66187 0.894737
45 DCA 0.661765 0.932584
46 HXC 0.659864 0.955556
47 GRA 0.659864 0.977273
48 ST9 0.657718 0.955556
49 DCC 0.657718 0.955556
50 MYA 0.657718 0.955556
51 5F9 0.657718 0.955556
52 UCC 0.657718 0.955556
53 MFK 0.657718 0.955556
54 TGC 0.655405 0.966292
55 2NE 0.651007 0.955556
56 2CP 0.650685 0.944444
57 CA6 0.65035 0.867347
58 AMX 0.65 0.965517
59 ETB 0.649635 0.9
60 HAX 0.647887 0.933333
61 2KQ 0.646259 0.955556
62 COF 0.646259 0.934066
63 SCO 0.64539 0.954545
64 CMX 0.64539 0.954545
65 HDC 0.644737 0.955556
66 COD 0.644444 0.965517
67 4CA 0.641892 0.944444
68 FAM 0.640845 0.933333
69 FCX 0.640845 0.923077
70 MRR 0.640523 0.955556
71 MRS 0.640523 0.955556
72 CIC 0.64 0.955056
73 CS8 0.638158 0.945055
74 YNC 0.636364 0.988636
75 J5H 0.636364 0.977273
76 NHW 0.633987 0.934066
77 UOQ 0.633987 0.934066
78 NHM 0.633987 0.934066
79 4KX 0.633987 0.966667
80 0ET 0.631579 0.934066
81 SCD 0.630137 0.954545
82 CAJ 0.630137 0.933333
83 MCD 0.627586 0.933333
84 KGP 0.627586 0.886598
85 YZS 0.627586 0.886598
86 0FQ 0.625 0.955056
87 4CO 0.625 0.944444
88 CA8 0.624161 0.886598
89 NMX 0.623288 0.884211
90 01A 0.620915 0.913979
91 HFQ 0.619355 0.934066
92 1CV 0.616883 0.977273
93 1HA 0.616352 0.955556
94 KGJ 0.614865 0.875
95 LCV 0.610738 0.877551
96 SO5 0.610738 0.877551
97 YE1 0.610738 0.94382
98 NHQ 0.603774 0.965909
99 KGA 0.602649 0.865979
100 F8G 0.598765 0.935484
101 S0N 0.597403 0.933333
102 01K 0.592593 0.955056
103 CCQ 0.587097 0.934783
104 CA3 0.581818 0.955056
105 UCA 0.579882 0.955556
106 COT 0.579268 0.955056
107 RMW 0.564706 0.955556
108 93P 0.561404 0.944444
109 CA5 0.555556 0.913979
110 N9V 0.54717 0.944444
111 93M 0.545455 0.944444
112 ATR 0.544715 0.781609
113 BUA COA 0.538462 0.94382
114 A2R 0.53125 0.795455
115 HMG 0.52795 0.94382
116 A22 0.527132 0.795455
117 5TW 0.524324 0.935484
118 4BN 0.524324 0.935484
119 NA7 0.522727 0.83908
120 6NA COA 0.521739 0.923077
121 OXT 0.521739 0.914894
122 DKA COA 0.521472 0.923077
123 PLM COA 0.521472 0.923077
124 MYR COA 0.521472 0.923077
125 DAO COA 0.521472 0.923077
126 EO3 COA 0.521472 0.923077
127 DCR COA 0.521472 0.923077
128 X90 COA 0.521472 0.923077
129 COA FLC 0.516556 0.943182
130 JBT 0.502618 0.895833
131 A2P 0.495935 0.770115
132 NDP 0.489796 0.791209
133 BSJ 0.486631 0.923913
134 ODP 0.483221 0.782609
135 TXP 0.47651 0.831461
136 ASP ASP ASP ILE NH2 CMC 0.47486 0.912088
137 RFC 0.473684 0.955556
138 SFC 0.473684 0.955556
139 NJP 0.473333 0.788889
140 XNP 0.470199 0.793478
141 NPW 0.469799 0.824176
142 NZQ 0.466667 0.802198
143 25L 0.457143 0.795455
144 25A 0.445255 0.784091
145 DG1 0.44375 0.791209
146 1DG 0.44375 0.791209
147 PTJ 0.439716 0.852273
148 2AM 0.439024 0.781609
149 ACE SER ASP ALY THR NH2 COA 0.438144 0.912088
150 NA0 0.432099 0.797753
151 5AD NJS 0.420765 0.934783
152 MET VAL ASN ALA CMC 0.420513 0.912088
153 HQG 0.42029 0.795455
154 NAP 0.419753 0.786517
155 PAP 0.41791 0.793103
156 PAJ 0.411348 0.863636
157 KMQ 0.410959 0.797753
158 A2D 0.410853 0.784091
159 48N 0.410596 0.791209
160 TAP 0.408537 0.78022
161 AGS 0.407407 0.808989
162 OAD 0.405594 0.806818
163 0WD 0.405063 0.791209
164 YLC 0.402597 0.886364
165 ADP 0.401515 0.804598
166 V3L 0.40146 0.784091
167 2A5 0.4 0.827586
Similar Ligands (3D)
Ligand no: 1; Ligand: CO7; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B6Z; Ligand: CO7; 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: 3b6z.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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