Structure of PDB 5doq Chain A Binding Site BS02

Receptor Information
>5doq Chain A (length=432) Species: 420246 (Geobacillus thermodenitrificans NG80-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNGYDPVLLSRILTELTLTVHIIYATIGVGVPLMIAIAQWVGIRKNDMHY
ILLARRWTRGFVITVAVGVVTGTAIGLQLSLLWPNFMQLAGQVISLPLFM
ETFAFFFEAIFLGIYLYTWDRFENQKKHLLLLIPVAIGSSASAMFITMVN
AFMNTPQGFELKNGELVNIDPIVAMFNPAMPTKVAHVLATSYMTSAFVLA
SIAAWHLWKGNRHIYHRKALHLTMKTAFIFSVASALVGDLSGKFLAEYQP
EKLAAAEWHFETSSHAPLILFGTLEEDNEVKYALEIPYALSILAHNHPAA
VVTGLNDIPEDERPPLYIHYLFDVMVTIGVFLMVVAAVYWLGSIFRWKWT
AKNWFFGLLVAGGPLAMIAIEAGWYLAEVGRQPWILRGYMKTAEGATTSA
HVDTMLVLFCLLYIVLVIASATVLIRMFRRNP
Ligand information
Ligand IDHEB
InChIInChI=1S/C34H36N4O4.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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(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-;
InChIKeyNEGHHAJBRZGUAY-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C
FormulaC34 H34 Fe N4 O4
NameHEME B/C;
HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
ChEMBL
DrugBank
ZINC
PDB chain5doq Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5doq Structure of a bd oxidase indicates similar mechanisms for membrane-integrated oxygen reductases.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		H21 Y24 A25 V65 G68 G72 T73 I75 G76 E101 T102 F105 A143 I146
Binding residue
(residue number reindexed from 1)		H21 Y24 A25 V65 G68 G72 T73 I75 G76 E101 T102 F105 A143 I146
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016682 oxidoreductase activity, acting on diphenols and related substances as donors, oxygen as acceptor
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0019646 aerobic electron transport chain
Cellular Component
GO:0005886 plasma membrane
GO:0070069 cytochrome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5doq, PDBe:5doq, PDBj:5doq
PDBsum5doq
PubMed27126043
UniProtA4IKP6

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