Structure of PDB 5ohf Chain A Binding Site BS01

Receptor Information
>5ohf Chain A (length=152) Species: 404589 (Anaeromyxobacter sp. Fw109-5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGART
ALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQ
HYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHT
YR
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 chain5ohf Chain A Residue 200 [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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PDB5ohf Coordination and redox state-dependent structural changes of the heme-based oxygen sensor AfGcHK associated with intraprotein signal transduction.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F44 I48 A54 L68 M72 W75 H99 I102 L104 M109 A112 M113 M153
Binding residue
(residue number reindexed from 1)		F38 I42 A48 L62 M66 W69 H93 I96 L98 M103 A106 M107 M147
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0019825 oxygen binding
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:5ohf, PDBe:5ohf, PDBj:5ohf
PDBsum5ohf
PubMed29092908
UniProtA7HD43|GCHK_ANADF Globin-coupled histidine kinase (Gene Name=gchK)

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