Structure of PDB 2in4 Chain A Binding Site BS01

Receptor Information
>2in4 Chain A (length=153) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLK
TEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQSHATKHKIP
IKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELG
FQG
Ligand information
Ligand IDHE5
InChIInChI=1S/C32H34N4O4.Zn/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;/h12-17H,7-11H2,1-6H3;/q-4;+4/b22-14-,25-13-,28-15-,30-16-;
InChIKeyQTRUNGZFGQPYEG-XPUTWRDZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Zn@@]3(N45)N8C(=C7)CC(C8=C2)C)C)CCC(=O)OC)CCC(=O)OC)C
CACTVS 3.341COC(=O)CCc1c(C)c2C=C3C[CH](C)C4=Cc5cc(C)c6C=C7N8C(=Cc1n2[Zn]8(N34)n56)C(=C7C)CCC(=O)OC
OpenEye OEToolkits 1.5.0Cc1cc2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Zn]3(N45)N8C(=C7)CC(C8=C2)C)C)CCC(=O)OC)CCC(=O)OC)C
CACTVS 3.341COC(=O)CCc1c(C)c2C=C3C[C@H](C)C4=Cc5cc(C)c6C=C7N8C(=Cc1n2[Zn]8(N34)n56)C(=C7C)CCC(=O)OC
FormulaC32 H34 N4 O4 Zn
NameZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER;
ZND-DME
ChEMBL
DrugBank
ZINC
PDB chain2in4 Chain A Residue 201 [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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PDB2in4 Dynamic docking of cytochrome b5 with myoglobin and alpha-hemoglobin: heme-neutralization "squares" and the binding of electron-transfer-reactive configurations.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F43 K45 F46 H64 V67 V68 L89 S92 H93 H97 I99 F138
Binding residue
(residue number reindexed from 1)		F43 K45 F46 H64 V67 V68 L89 S92 H93 H97 I99 F138
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.-
1.7.-.-
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
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:0019430 removal of superoxide radicals
Cellular Component
GO:0005737 cytoplasm
GO:0016528 sarcoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2in4, PDBe:2in4, PDBj:2in4
PDBsum2in4
PubMed17343378
UniProtP68082|MYG_HORSE Myoglobin (Gene Name=MB)

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