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Receptor Information

>1h21 Chain B (length=240) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GRFDQVGGAFGWKPHKLDPKECAQVAYDGYWYKGFGCGFGAFYSIVGLMG
EKYGAPYNQFPFAMLEANKGGISDWGTICGALYGAAATFSLFWGRKEVHP
MVNELFRWYEVTKLPIFNPGDAAQGVKGDLPMSASDSVLCHISVSKWCYE
NKIEATSKQRSERCGRLTADAAFKAAEIINTKIDQGKDFKSTFPMQASVS
SCGECHMTKGNDANWAKGIMDCTPCHSGTAATQNKFVNHP

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

1h21 Chain A Residue 1249 [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	1h21 A Novel Iron Centre in the Split-Soret Cytochrome C from Desulfovibrio Desulfuricans Atcc 27774
Resolution	2.5 Å
Binding residue (original residue number in PDB)	H148 I149 S152 K153 Y156 P231 A238
Binding residue (residue number reindexed from 1)	H141 I142 S145 K146 Y149 P224 A231
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0046872	metal ion binding
GO:0051537	2 iron, 2 sulfur cluster binding

	Biological Process
GO:0009061	anaerobic respiration

PDB	RCSB:1h21, PDBe:1h21, PDBj:1h21
PDBsum	1h21
PubMed	12589573
UniProt	P81040\|CYCX_DESDA Split-Soret cytochrome c (Gene Name=Ddes_2150)

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Structure of PDB 1h21 Chain B Binding Site BS02