Structure of PDB 2j9b Chain A Binding Site BS01

Receptor Information
>2j9b Chain A (length=127) Species: 28068 (Rubrivivax gelatinosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFQKPGDAIEYRQSAFTLIANHFGRVAAMAQGKAPFDAKVAAENIALVST
LSKLPLTAFGPGTDKGHGTEAKPAVWSDAAGFKAAADKFAAAVDKLDAAG
KTGDFAQIKAAVGETGGACKGCHDKFK
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 chain2j9b Chain A Residue 1128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j9b High resolution crystal structure of Rubrivivax gelatinosus cytochrome c'.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R12 Q13 F16 A20 F59 T69 E70 A85 A86 F89 C119 C122 H123 K127
Binding residue
(residue number reindexed from 1)		R12 Q13 F16 A20 F59 T69 E70 A85 A86 F89 C119 C122 H123 K127
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0022900 electron transport chain
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2j9b, PDBe:2j9b, PDBj:2j9b
PDBsum2j9b
PubMed18295896
UniProtP00142|CYCP_RUBGE Cytochrome c'

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