Structure of PDB 3gkt Chain A Binding Site BS01

Receptor Information
>3gkt Chain A (length=148) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPESELIRQSWRVVSRSPLEHGTVLFARLFALEPSLLPLFQYNGRQFSSP
EDSLSSPEFLDHIRKVMLVIDAAVTNVEDLSSLEEYLTSLGRKHRAVGVR
LSSFSTVGESLLYMLEKSLGPDFTPATRTAWSRLYGAVVQAMSRGWDG
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 chain3gkt Chain A Residue 155 [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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PDB3gkt The structure of neuroglobin at high Xe and Kr pressure reveals partial conservation of globin internal cavities.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		F42 Y44 H64 V68 V71 L92 K95 H96 V99 V101 F106 V109
Binding residue
(residue number reindexed from 1)		F40 Y42 H62 V66 V69 L90 K93 H94 V97 V99 F104 V107
Annotation score4
Enzymatic activity
Enzyme Commision number 1.7.-.-
Gene Ontology
Molecular Function
GO:0005092 GDP-dissociation inhibitor activity
GO:0005344 oxygen carrier activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0098809 nitrite reductase activity
Biological Process
GO:0015671 oxygen transport
GO:0071456 cellular response to hypoxia
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3gkt, PDBe:3gkt, PDBj:3gkt
PDBsum3gkt
PubMed19751675
UniProtQ9ER97|NGB_MOUSE Neuroglobin (Gene Name=Ngb)

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