Structure of PDB 1kfr Chain A Binding Site BS01

Receptor Information
>1kfr Chain A (length=147) Species: 54403 (Paramphistomum epiclitum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLTKHEQDILLKELGPHVDTPAHIVETGLGAYHALFTAHPQYISHFSRLE
GHTIENVMQSDGIKHYARTLTEAIVHMLKEISNDAEVKKIAAQYGKDHTS
RKVTKDEFMSGEPIFTKYFQNLVADAEGKAAVEKFLKHVFPMMAAEI
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 chain1kfr 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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PDB1kfr Structural plasticity in the eight-helix fold of a trematode haemoglobin.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F46 Y66 T69 L70 A73 H98 E107 F108 F115 F140 M143
Binding residue
(residue number reindexed from 1)		F46 Y66 T69 L70 A73 H98 E107 F108 F115 F140 M143
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:0015671 oxygen transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1kfr, PDBe:1kfr, PDBj:1kfr
PDBsum1kfr
PubMed11914507
UniProtP80721|GLB_PAREP Globin-3

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