Structure of PDB 3h1l Chain C Binding Site BS02

Receptor Information
>3h1l Chain C (length=380) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGL
LLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIG
RGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNL
FSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTF
LHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNL
LGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVL
ILFLIPFLHKSKQRTMTFRPLSQTLFWLLVANLLILTWIGSQPVEHPFII
IGQMASLSYFTILLILFPTIGTLENKMLNY
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain3h1l Chain C Residue 502 [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)		W32 G35 L38 H98 I99 R101 S107 W114 G117 L120 H197 L198 N207
Binding residue
(residue number reindexed from 1)		W32 G35 L38 H98 I99 R101 S107 W114 G117 L120 H197 L198 N207
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H202 S206 K228 D229 E272
Catalytic site (residue number reindexed from 1) H202 S206 K228 D229 E272
Enzyme Commision number 1.10.2.2: Transferred entry: 7.1.1.8.
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006122 mitochondrial electron transport, ubiquinol to cytochrome c
GO:0006979 response to oxidative stress
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane
GO:0045275 respiratory chain complex III

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3h1l, PDBe:3h1l, PDBj:3h1l
PDBsum3h1l
PubMed20025846
UniProtP18946|CYB_CHICK Cytochrome b (Gene Name=MT-CYB)

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