Structure of PDB 1vrf Chain A Binding Site BS01

Receptor Information
>1vrf Chain A (length=147) Species: 6350 (Glycera dibranchiata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSAAQRQVVASTWKDIAGSDNGAGVGKECFTKFLSAHHDMAAVFGFSGA
SDPGVADLGAKVLAQIGVAVSHLGDEGKMVAEMKAVGVRHKGYGNKHIKA
EYFEPLGASLLSAMEHRIGGKMNAAAKDAWAAAYADISGALISGLQS
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 chain1vrf Chain A Residue 148 [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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PDB1vrf Solution structure and backbone dynamics of component IV Glycera dibranchiata monomeric hemoglobin-CO.
ResolutionN/A
Binding residue
(original residue number in PDB)		V44 F45 L58 V62 H90 Y93 Y102 F103 L141
Binding residue
(residue number reindexed from 1)		V44 F45 L58 V62 H90 Y93 Y102 F103 L141
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:0001666 response to hypoxia
GO:0015671 oxygen transport

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Molecular Function
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Biological Process
External links
PDB RCSB:1vrf, PDBe:1vrf, PDBj:1vrf
PDBsum1vrf
PubMed9692983
UniProtP15447|GLB4_GLYDI Globin, monomeric component M-IV

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