Structure of PDB 2xki Chain A Binding Site BS01

Receptor Information
>2xki Chain A (length=110) Species: 6221 (Cerebratulus lacteus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVNWAAVVDDFYQELFKAHPEYQNKFGFKGVALGSLKGNAAYKTQAGKTV
DYINAAIGGSADAAGLASRHKGRNVGSAEFHNAKACLAKACSAHGAPDLG
HAIDDILSHL
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 chain2xki Chain A Residue 1110 [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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PDB2xki Ligand Migration in the Apolar Tunnel of Cerebratulus Lacteus Mini-Hemoglobin.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		Y21 K24 F25 Q44 K47 L65 H69 R72 V74 F79
Binding residue
(residue number reindexed from 1)		Y22 K25 F26 Q45 K48 L66 H70 R73 V75 F80
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2xki, PDBe:2xki, PDBj:2xki
PDBsum2xki
PubMed21147768
UniProtO76242|GLBN_CERLA Neural hemoglobin

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