Structure of PDB 7e96 Chain A Binding Site BS01

Receptor Information
>7e96 Chain A (length=140) Species: 55676 (Oligobrachia mashikoi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VCNRLEQILVKTQWAQSYGEAENRAAFSRDLFSELFNIQGSSRALFSGVG
VDDMNSAAFTAHCLRVTGALNRLISQLDQQATINADLAHLAGQHASRNLD
ASNFAAMGQAVMSVVPTHLDCFNQHAWGECYERIASGISG
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 chain7e96 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7e96 Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L45 F46 H62 R65 V66 A69 H94 R97 N103 F104 Y131 I138
Binding residue
(residue number reindexed from 1)		L45 F46 H62 R65 V66 A69 H94 R97 N103 F104 Y131 I138
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0005506 iron ion binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0001666 response to hypoxia
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:7e96, PDBe:7e96, PDBj:7e96
PDBsum7e96
PubMed34804547
UniProtQ7M419|GLBA1_OLIMA Extracellular giant hemoglobin major globin subunit A1 (Gene Name=ghbA1)

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