Structure of PDB 3h1l Chain E Binding Site BS02

Receptor Information
>3h1l Chain E (length=196) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHNDVTVPDFSAYRREDVMDATTSSQTSSEDRKGFSYLVTATACVATAYA
AKNVVTQFISSLSASADVLALSKIEIKLSDIPEGKNVAFKWRGKPLFVRH
RTQAEINQEAEVDVSKLRDPQHDLDRVKKPEWVILVGVCTHLGCVPIANS
GDFGGYYCPCHGSHYDASGRIRKGPAPYNLEVPTYQFVGDDLVVVG
Ligand information
Ligand ID3H1
InChIInChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1
InChIKeySETVRSKZJJWOPA-FLDGXQSCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)/C=C/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O
ACDLabs 10.04O=Cc1c(O)c(c(O)c(Cl)c1C)C/C=C(/C=C/C2(C)C(C(=O)CCC2C)C)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(c(c1Cl)O)C\C=C(/C)\C=C\[C@]2([C@@H](CCC(=O)[C@@H]2C)C)C)O)C=O
CACTVS 3.341C[CH]1CCC(=O)[CH](C)[C]1(C)C=CC(C)=CCc2c(O)c(Cl)c(C)c(C=O)c2O
OpenEye OEToolkits 1.5.0Cc1c(c(c(c(c1Cl)O)CC=C(C)C=CC2(C(CCC(=O)C2C)C)C)O)C=O
FormulaC23 H29 Cl O4
Name3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}benzaldehyde;
ASCOCHLORIN
ChEMBLCHEMBL132623
DrugBank
ZINCZINC000005431520
PDB chain3h1l Chain P Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h1l Ascochlorin is a novel, specific inhibitor of the mitochondrial cytochrome bc(1) complex.
Resolution3.21 Å
Binding residue
(original residue number in PDB)		C160 H161
Binding residue
(residue number reindexed from 1)		C160 H161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H161
Catalytic site (residue number reindexed from 1) H161
Enzyme Commision number 7.1.1.8: quinol--cytochrome-c reductase.
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0051537 2 iron, 2 sulfur cluster binding
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:3h1l, PDBe:3h1l, PDBj:3h1l
PDBsum3h1l
PubMed20025846
UniProtQ5ZLR5|UCRI_CHICK Cytochrome b-c1 complex subunit Rieske, mitochondrial (Gene Name=UQCRFS1)

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