Structure of PDB 2zs1 Chain D Binding Site BS01

Receptor Information
>2zs1 Chain D (length=145) Species: 55676 (Oligobrachia mashikoi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECCSRGDAEVVISEWDQVFNAAMAGSSESAIGVAIFDVFFTSSGVSPSMF
PGGGDSSSAEFLAQVSRVISGADIAINSLTNRATCDSLLSHLNAQHKAIS
GVTGAAVTHLSEAISSVVAQVLPSAHIDAWGYCMAYIAAGIGAGL
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 chain2zs1 Chain D 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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PDB2zs1 Structural Basis for the Heterotropic and Homotropic Interactions of Invertebrate Giant Hemoglobin
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F39 M49 F50 P51 Q64 Q95 H96 I99 A106 V107 L110 I141
Binding residue
(residue number reindexed from 1)		F39 M49 F50 P51 Q64 Q95 H96 I99 A106 V107 L110 I141
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2zs1, PDBe:2zs1, PDBj:2zs1
PDBsum2zs1
PubMed18834142
UniProtQ5KSB7|GLBB1_OLIMA Extracellular giant hemoglobin major globin subunit B1 (Gene Name=ghbB1)

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