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 352 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 311 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 207 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
Ligand no: 1; Ligand: CO7; Similar ligands found: 158
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 COS 0.698529 0.955056
11 CAO 0.698529 0.944444
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 MLC 0.683099 0.977273
19 BCO 0.683099 0.977273
20 1HE 0.683099 0.955556
21 3HC 0.683099 0.988506
22 KFV 0.680556 0.895833
23 CAA 0.678322 0.988506
24 MCA 0.678322 0.966292
25 SOP 0.673759 0.955056
26 COK 0.673759 0.955056
27 SCA 0.673611 0.977273
28 YXR 0.673611 0.886598
29 MC4 0.673611 0.945652
30 YXS 0.673611 0.886598
31 A1S 0.671329 0.955056
32 CMC 0.669014 0.955056
33 3CP 0.668966 0.955056
34 BYC 0.668966 0.977273
35 HGG 0.668966 0.977273
36 COW 0.668966 0.966292
37 IRC 0.668966 0.988506
38 BCA 0.664384 0.966292
39 FAQ 0.664384 0.977273
40 COA 0.664234 0.977012
41 0T1 0.664234 0.954545
42 CO8 0.662162 0.955556
43 1CZ 0.662162 0.966292
44 30N 0.66187 0.894737
45 DCA 0.661765 0.932584
46 GRA 0.659864 0.977273
47 HXC 0.659864 0.955556
48 ST9 0.657718 0.955556
49 UCC 0.657718 0.955556
50 MFK 0.657718 0.955556
51 5F9 0.657718 0.955556
52 MYA 0.657718 0.955556
53 DCC 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 CMX 0.64539 0.954545
64 SCO 0.64539 0.954545
65 HDC 0.644737 0.955556
66 COD 0.644444 0.965517
67 4CA 0.641892 0.944444
68 FCX 0.640845 0.923077
69 FAM 0.640845 0.933333
70 MRS 0.640523 0.955556
71 MRR 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 4KX 0.633987 0.966667
77 UOQ 0.633987 0.934066
78 NHW 0.633987 0.934066
79 NHM 0.633987 0.934066
80 0ET 0.631579 0.934066
81 SCD 0.630137 0.954545
82 CAJ 0.630137 0.933333
83 KGP 0.627586 0.886598
84 YZS 0.627586 0.886598
85 MCD 0.627586 0.933333
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 YE1 0.610738 0.94382
96 LCV 0.610738 0.877551
97 SO5 0.610738 0.877551
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 93P 0.561404 0.944444
108 CA5 0.555556 0.913979
109 N9V 0.54717 0.944444
110 93M 0.545455 0.944444
111 ATR 0.544715 0.781609
112 A2R 0.53125 0.795455
113 HMG 0.52795 0.94382
114 A22 0.527132 0.795455
115 4BN 0.524324 0.935484
116 5TW 0.524324 0.935484
117 NA7 0.522727 0.83908
118 OXT 0.521739 0.914894
119 PLM COA 0.521472 0.923077
120 COA PLM 0.521472 0.923077
121 COA FLC 0.516556 0.943182
122 JBT 0.502618 0.895833
123 A2P 0.495935 0.770115
124 NDP 0.489796 0.791209
125 BSJ 0.486631 0.923913
126 ODP 0.483221 0.782609
127 191 0.481481 0.886598
128 TXP 0.47651 0.831461
129 ASP ASP ASP ILE CMC NH2 0.47486 0.912088
130 RFC 0.473684 0.955556
131 SFC 0.473684 0.955556
132 NJP 0.473333 0.788889
133 XNP 0.470199 0.793478
134 NPW 0.469799 0.824176
135 NZQ 0.466667 0.802198
136 25L 0.457143 0.795455
137 25A 0.445255 0.784091
138 1DG 0.44375 0.791209
139 DG1 0.44375 0.791209
140 PTJ 0.439716 0.852273
141 2AM 0.439024 0.781609
142 ACE SER ASP ALY THR NH2 COA 0.438144 0.912088
143 NA0 0.432099 0.797753
144 HQG 0.42029 0.795455
145 NAP 0.419753 0.786517
146 PAP 0.41791 0.793103
147 PAJ 0.411348 0.863636
148 A2D 0.410853 0.784091
149 48N 0.410596 0.791209
150 TAP 0.408537 0.78022
151 SAP 0.407407 0.808989
152 AGS 0.407407 0.808989
153 OAD 0.405594 0.806818
154 0WD 0.405063 0.791209
155 YLC 0.402597 0.886364
156 ADP 0.401515 0.804598
157 V3L 0.40146 0.784091
158 2A5 0.4 0.827586
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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