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Receptor Information

>1kwj Chain A (length=68) Species: 891 (Desulfuromonas acetoxidans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADVVTYENAAGNVTFDHKAHAEKLGCDACHEGTPAKIAIDKKSAHKDACK
TCHKSNNGPTKCGGCHIK

Ligand ID

HEC

InChI

InChI=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-;

InChIKey

HXQIYSLZKNYNMH-LJNAALQVSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=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 1.5.0	CC=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 3.341	C\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 3.341	CC=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

Formula

C34 H34 Fe N4 O4

Name

HEME C

ChEMBL

DrugBank

ZINC

PDB chain

1kwj Chain A Residue 166 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1kwj A quick solution structure determination of the fully oxidized double mutant K9-10A cytochrome c7 from Desulfuromonas acetoxidans and mechanistic implications.
Resolution	N/A
Binding residue (original residue number in PDB)	N8 A9 A10 D40 K41 A44 H45 C62 C65 H66
Binding residue (residue number reindexed from 1)	N8 A9 A10 D40 K41 A44 H45 C62 C65 H66
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0009055	electron transfer activity
GO:0020037	heme binding
GO:0046872	metal ion binding

	Biological Process
GO:0009061	anaerobic respiration

PDB	RCSB:1kwj, PDBe:1kwj, PDBj:1kwj
PDBsum	1kwj
PubMed	11883773
UniProt	P00137\|CYC3_DESAC Cytochrome c3 (Gene Name=cyd)

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Structure of PDB 1kwj Chain A Binding Site BS03