Structure of PDB 1ecd Chain A Binding Site BS01

Receptor Information
>1ecd Chain A (length=136) Species: 7155 (Chironomus thummi thummi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSADQISTVQASFDKVKGDPVGILYAVFKADPSIMAKFTQFAGKDLESIK
GTAPFETHANRIVGFFSKIIGELPNIEADVNTFVASHKPRGVTHDQLNNF
RAGFVSYMKAHTDFAGAEAAWGATLDTFFGMIFSKM
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 chain1ecd Chain A Residue 137 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ecd Structure of erythrocruorin in different ligand states refined at 1.4 A resolution.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		I34 F38 H58 I62 F66 F83 H87 R90 V92 Q96 L97 F100
Binding residue
(residue number reindexed from 1)		I34 F38 H58 I62 F66 F83 H87 R90 V92 Q96 L97 F100
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0015671 oxygen transport
Cellular Component
GO:0005576 extracellular region
GO:0005833 hemoglobin complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ecd, PDBe:1ecd, PDBj:1ecd
PDBsum1ecd
PubMed430568
UniProtP02229|GLB3_CHITH Globin CTT-III (Gene Name=A)

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