Structure of PDB 3cao Chain A Binding Site BS02

Receptor Information
>3cao Chain A (length=103) Species: 873 (Desulfocurvibacter africanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEDMTHVPTDAFGKLERPAAVFNHDEHNEKAGIESCNACHHVWVNGVLAE
DEDSVGTPCSDCHALEQDGDTPGLQDAYHQQCWGCHEKQAKGPVMCGECH
VKN
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 chain3cao Chain A Residue 104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cao Crystal structure of the oxidised and reduced acidic cytochrome c3from Desulfovibrio africanus.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		X1 M4 P8 F22 H24 N28 C36 C39 H40 V55 P58 C59 Y78
Binding residue
(residue number reindexed from 1)		X1 M4 P8 F22 H24 N28 C36 C39 H40 V55 P58 C59 Y78
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0009061 anaerobic respiration
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cao, PDBe:3cao, PDBj:3cao
PDBsum3cao
PubMed10398589
UniProtP94690|CYC3A_DESAF Acidic cytochrome c3

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