Structure of PDB 1cxy Chain A Binding Site BS01

Receptor Information
>1cxy Chain A (length=81) Species: 1054 (Ectothiorhodospira shaposhnikovii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPVFTLEQVAEHHSPDDCWMAIHGKVYDLTPYVPNHPGPAGMMLVWCGQ
ESTEAWETKSYGEPHSSLAARLLQRYLIGTL
Ligand information
Ligand IDHEM
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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain1cxy Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cxy Structure and characterization of Ectothiorhodospira vacuolata cytochrome b(558), a prokaryotic homologue of cytochrome b(5).
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L35 Y38 H42 P43 M49 W61 K64 Y66 H70 S71 A74 L78
Binding residue
(residue number reindexed from 1)		L30 Y33 H37 P38 M44 W56 K59 Y61 H65 S66 A69 L73
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H42 Y66
Catalytic site (residue number reindexed from 1) H37 Y61
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0020037 heme binding
GO:0046872 metal ion binding
Cellular Component
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1cxy, PDBe:1cxy, PDBj:1cxy
PDBsum1cxy
PubMed10585439
UniProtP82291|CYB5_ECTSH Soluble cytochrome b558

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