Structure of PDB 3cwb Chain C Binding Site BS03

Receptor Information
>3cwb 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 IDICX
InChIInChI=1S/C23H25IN2O4/c1-30-22(28)16-26-21(27)5-3-2-4-14-25-23(29)19-10-6-17(7-11-19)15-18-8-12-20(24)13-9-18/h4,6-14H,2-3,5,15-16H2,1H3,(H,25,29)(H,26,27)/b14-4-
InChIKeyGJXNVOLPXGNHOU-CPSFFCFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(cc1)Cc2ccc(cc2)I
CACTVS 3.341COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(Cc2ccc(I)cc2)cc1
ACDLabs 10.04Ic1ccc(cc1)Cc2ccc(C(=O)N\C=C/CCCC(=O)NCC(=O)OC)cc2
OpenEye OEToolkits 1.5.0COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(cc1)Cc2ccc(cc2)I
CACTVS 3.341COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(Cc2ccc(I)cc2)cc1
FormulaC23 H25 I N2 O4
Namemethyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate
ChEMBLCHEMBL520875
DrugBank
ZINCZINC000040424060
PDB chain3cwb Chain C Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cwb The role of molecular modeling in the design of analogues of the fungicidal natural products crocacins A and D.
Resolution3.51 Å
Binding residue
(original residue number in PDB)		A126 Y132 G143 V146 I147 I269 P271 E272 Y274 F275 Y279
Binding residue
(residue number reindexed from 1)		A126 Y132 G143 V146 I147 I269 P271 E272 Y274 F275 Y279
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 ?
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
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Cellular Component
External links
PDB RCSB:3cwb, PDBe:3cwb, PDBj:3cwb
PDBsum3cwb
PubMed18996700
UniProtP18946|CYB_CHICK Cytochrome b (Gene Name=MT-CYB)

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