Structure of PDB 1h21 Chain D Binding Site BS01

Receptor Information
>1h21 Chain D (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 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 chain1h21 Chain C Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1h21 A Novel Iron Centre in the Split-Soret Cytochrome C from Desulfovibrio Desulfuricans Atcc 27774
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H148 I149 S152 K153 Y156 A238
Binding residue
(residue number reindexed from 1)		H141 I142 S145 K146 Y149 A231
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0009061 anaerobic respiration

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1h21, PDBe:1h21, PDBj:1h21
PDBsum1h21
PubMed12589573
UniProtP81040|CYCX_DESDA Split-Soret cytochrome c (Gene Name=Ddes_2150)

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