Structure of PDB 3b6a Chain E Binding Site BS01

Receptor Information
>3b6a Chain E (length=213) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAPLTQDRIVVTALGILDAEGLDALSMRRLAQELKTGHASLYAHVGNRDE
LLDLVFDIVLTEVEVPEPEPGRWAEQVKEMCRSLRRMFLAHRDLARIAID
RVPLGPNGMVGMERTMNLLRSGGLHDELAAYGGDLLSTFVTAEALEQSSR
QGREQAGVFADQLHGYLKSLPATSFPNLVHLAGPITSLDSDRRFELGLEI
IIAGLLAGAGEAA
Ligand information
Ligand IDZCT
InChIInChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1
InChIKeyVTIKDEXOEJDMJP-WYUUTHIRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)c3c(cc(c(c3C2=O)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)C[C@H](O[C@@H]6C)CC(=O)O)O)O
CACTVS 3.341C[CH]1O[CH](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([CH](C)O[CH](CC(O)=O)C6)C(=O)c5c4O
ACDLabs 10.04O=C(O)CC6OC(C5=C(C(=O)c4c(O)cc(c2cc(O)c1C(=O)C3=C(C(=O)c1c2O)C(OC(C3)CC(=O)O)C)c(O)c4C5=O)C6)C
CACTVS 3.341C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([C@@H](C)O[C@H](CC(O)=O)C6)C(=O)c5c4O
OpenEye OEToolkits 1.5.0CC1C2=C(CC(O1)CC(=O)O)C(=O)c3c(cc(c(c3C2=O)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)CC(OC6C)CC(=O)O)O)O
FormulaC32 H26 O14
Name2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid
ChEMBL
DrugBank
ZINCZINC000058649733
PDB chain3b6a Chain E Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3b6a Crystal structures of the Streptomyces coelicolor TetR-like protein ActR alone and in complex with actinorhodin or the actinorhodin biosynthetic precursor (S)-DNPA.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		L87 V90 E91 V92 I126 P130 N134 G135 G138 D161 S164
Binding residue
(residue number reindexed from 1)		L60 V63 E64 V65 I99 P103 N107 G108 G111 D134 S137
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0045892 negative regulation of DNA-templated transcription
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:3b6a, PDBe:3b6a, PDBj:3b6a
PDBsum3b6a
PubMed18207163
UniProtQ53901

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