Structure of PDB 2bq4 Chain B Binding Site BS01

Receptor Information
>2bq4 Chain B (length=115) Species: 873 (Desulfocurvibacter africanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQVPADVVIDHLSNPNAKLEYKVKFSHKAHASLGTDAAACQKCHHKWDGK
SEIGGCATEGCHADTTSFKATEKDPKFLMTAFHSKSPMSCQGCHKEMKTA
KKTTGPTACAQCHNQ
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain2bq4 Chain B Residue 1116 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bq4 The Type I / Type II Cytochrome C(3) Complex: An Electron Transfer Link in the Hydrogen-Sulfate Reduction Pathway.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		Q2 H11 F25 H27 H30 C40 C43 H44 I53 G54 G55
Binding residue
(residue number reindexed from 1)		Q2 H11 F25 H27 H30 C40 C43 H44 I53 G54 G55
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:2bq4, PDBe:2bq4, PDBj:2bq4
PDBsum2bq4
PubMed16226767
UniProtP94691|CYC3B_DESAF Basic cytochrome c3

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