Structure of PDB 4qo5 Chain A Binding Site BS05

Receptor Information
>4qo5 Chain A (length=521) Species: 453591 (Ignicoccus hospitalis KIN4/I) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANTVNLQEAVAKLKNVSPQTKTCLSCHISVTPGIVADWLKSKMAHVTPAE
AWQKPALEREVSTPLDEIPANLRNVVVGCYECHGLNPEKHPDTIDHFGFK
IHPIVTPNDCAVCHRTEVEQYSKSSKAWAYYNLMHNPIYRALVNASTMFT
CMGKTFGGERTSQETSCLACHGTVVKVVGTVDTISHGIPVTLVKYEGYPN
HGVGRVNPDGSLGACTACHPRHSFDIEIARSPYTCGQCHLDPDVPAFNVW
KESKHGNIWFMHHKKYNMKAPAWKPGADFTAPTCATCHMSLLVNPVTGEV
IAERTHNVDTRLWVRLFGLIYAHPMPRTGQHFKLSVEAMPESTAEALAKQ
GLTIAKALVGVKLPMPISLAPDIKTGKFLYATLPDGSPGLISEEEMAKRR
EQMVKICSACHNTEYAEYRMRLLDTQIEETNKATLKTTVLLLKAWQSGLA
HVDLAKPVTLFDEYIEKLWVESWLFYSNSIRYGTAMNGQDWTTFKRGWYQ
LTKDIEHMKTLLRLWEAARAA
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 chain4qo5 Chain A Residue 605 [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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PDB4qo5 In meso crystal structure of a novel membrane-associated octaheme cytochrome c from the Crenarchaeon Ignicoccus hospitalis.
Resolution1.697 Å
Binding residue
(original residue number in PDB)		E88 H142 E145 Y149 K154 C243 C246 H247 A257 R258 M317 S318 R332 H334
Binding residue
(residue number reindexed from 1)		E60 H114 E117 Y121 K126 C215 C218 H219 A229 R230 M289 S290 R304 H306
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H199 D271 V272 M367 F522
Catalytic site (residue number reindexed from 1) H171 D243 V244 M339 F494
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4qo5, PDBe:4qo5, PDBj:4qo5
PDBsum4qo5
PubMed27586496
UniProtA8AB33

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