Structure of PDB 4qo5 Chain A Binding Site BS01

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 601 [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)		C51 C54 H55 C107 H111 H124 F125 F127 I129 P131 S213 L220 V221
Binding residue
(residue number reindexed from 1)		C23 C26 H27 C79 H83 H96 F97 F99 I101 P103 S185 L192 V193
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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