Structure of PDB 2bk9 Chain A Binding Site BS01

Receptor Information
>2bk9 Chain A (length=153) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNSDEVQLIKKTWEIPVATPTDSGAAILTQFFNRFPSNLEKFPFRDVPLE
ELSGNARFRAHAGRIIRVFDESIQVLGQDGDLEKLDEIWTKIAVSHIPRT
VSKESYNQLKGVILDVLTAASSLDESQAATWAKLVDHVYAIIFKAIDDDG
NAK
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 chain2bk9 Chain A Residue 1154 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bk9 Bishistidyl Heme Hexacoordination, a Key Structural Property in Drosophila Melanogaster Hemoglobin
Resolution1.2 Å
Binding residue
(original residue number in PDB)		K41 F42 H61 R64 V68 W89 H96 R99 V101 S105 L109
Binding residue
(residue number reindexed from 1)		K41 F42 H61 R64 V68 W89 H96 R99 V101 S105 L109
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.7: peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
GO:0005506 iron ion binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0140825 lactoperoxidase activity
Biological Process
GO:0001666 response to hypoxia
GO:0015671 oxygen transport
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bk9, PDBe:2bk9, PDBj:2bk9
PDBsum2bk9
PubMed15917230
UniProtQ9VF15

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