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 318 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 280 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 187 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: 145
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 CO6 0.692857 0.977273
15 1VU 0.692857 0.966292
16 FYN 0.690647 0.977012
17 2MC 0.687943 0.956044
18 1HE 0.683099 0.955556
19 BCO 0.683099 0.977273
20 MLC 0.683099 0.977273
21 3HC 0.683099 0.988506
22 MCA 0.678322 0.966292
23 CAA 0.678322 0.988506
24 COK 0.673759 0.955056
25 SOP 0.673759 0.955056
26 MC4 0.673611 0.945652
27 SCA 0.673611 0.977273
28 A1S 0.671329 0.955056
29 CMC 0.669014 0.955056
30 BYC 0.668966 0.977273
31 IRC 0.668966 0.988506
32 HGG 0.668966 0.977273
33 COW 0.668966 0.966292
34 3CP 0.668966 0.955056
35 FAQ 0.664384 0.977273
36 BCA 0.664384 0.966292
37 COA 0.664234 0.977012
38 0T1 0.664234 0.954545
39 CO8 0.662162 0.955556
40 1CZ 0.662162 0.966292
41 30N 0.66187 0.894737
42 DCA 0.661765 0.932584
43 HXC 0.659864 0.955556
44 GRA 0.659864 0.977273
45 DCC 0.657718 0.955556
46 MYA 0.657718 0.955556
47 5F9 0.657718 0.955556
48 ST9 0.657718 0.955556
49 MFK 0.657718 0.955556
50 UCC 0.657718 0.955556
51 TGC 0.655405 0.966292
52 2NE 0.651007 0.955556
53 2CP 0.650685 0.944444
54 CA6 0.65035 0.867347
55 AMX 0.65 0.965517
56 ETB 0.649635 0.9
57 HAX 0.647887 0.933333
58 2KQ 0.646259 0.955556
59 COF 0.646259 0.934066
60 CMX 0.64539 0.954545
61 SCO 0.64539 0.954545
62 HDC 0.644737 0.955556
63 COD 0.644444 0.965517
64 4CA 0.641892 0.944444
65 FCX 0.640845 0.923077
66 FAM 0.640845 0.933333
67 MRS 0.640523 0.955556
68 MRR 0.640523 0.955556
69 CIC 0.64 0.955056
70 CS8 0.638158 0.945055
71 YNC 0.636364 0.988636
72 4KX 0.633987 0.966667
73 NHW 0.633987 0.934066
74 UOQ 0.633987 0.934066
75 NHM 0.633987 0.934066
76 0ET 0.631579 0.934066
77 CAJ 0.630137 0.933333
78 SCD 0.630137 0.954545
79 MCD 0.627586 0.933333
80 4CO 0.625 0.944444
81 0FQ 0.625 0.955056
82 CA8 0.624161 0.886598
83 NMX 0.623288 0.884211
84 01A 0.620915 0.913979
85 HFQ 0.619355 0.934066
86 1CV 0.616883 0.977273
87 1HA 0.616352 0.955556
88 YE1 0.610738 0.94382
89 NHQ 0.603774 0.965909
90 F8G 0.598765 0.935484
91 S0N 0.597403 0.933333
92 01K 0.592593 0.955056
93 CCQ 0.587097 0.934783
94 CA3 0.581818 0.955056
95 UCA 0.579882 0.955556
96 COT 0.579268 0.955056
97 93P 0.561404 0.944444
98 CA5 0.555556 0.913979
99 93M 0.545455 0.944444
100 ATR 0.544715 0.781609
101 A2R 0.53125 0.795455
102 HMG 0.52795 0.94382
103 A22 0.527132 0.795455
104 4BN 0.524324 0.935484
105 5TW 0.524324 0.935484
106 NA7 0.522727 0.83908
107 OXT 0.521739 0.914894
108 COA PLM 0.521472 0.923077
109 PLM COA 0.521472 0.923077
110 JBT 0.502618 0.895833
111 A2P 0.495935 0.770115
112 NDP 0.489796 0.791209
113 BSJ 0.486631 0.923913
114 ODP 0.483221 0.782609
115 191 0.481481 0.886598
116 TXP 0.47651 0.831461
117 ASP ASP ASP ILE CMC NH2 0.47486 0.912088
118 SFC 0.473684 0.955556
119 RFC 0.473684 0.955556
120 NJP 0.473333 0.788889
121 XNP 0.470199 0.793478
122 NPW 0.469799 0.824176
123 NZQ 0.466667 0.802198
124 25L 0.457143 0.795455
125 25A 0.445255 0.784091
126 DG1 0.44375 0.791209
127 1DG 0.44375 0.791209
128 PTJ 0.439716 0.852273
129 2AM 0.439024 0.781609
130 ACE SER ASP ALY THR NH2 COA 0.438144 0.912088
131 NA0 0.432099 0.797753
132 NAP 0.419753 0.786517
133 PAP 0.41791 0.793103
134 PAJ 0.411348 0.863636
135 A2D 0.410853 0.784091
136 48N 0.410596 0.791209
137 TAP 0.408537 0.78022
138 SAP 0.407407 0.808989
139 AGS 0.407407 0.808989
140 OAD 0.405594 0.806818
141 0WD 0.405063 0.791209
142 YLC 0.402597 0.886364
143 ADP 0.401515 0.804598
144 V3L 0.40146 0.784091
145 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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