Structure of PDB 3v2z Chain A Binding Site BS01

Receptor Information
>3v2z Chain A (length=152) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLK
TEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQSHATKHKIP
IKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELG
FQ
Ligand information
Ligand IDHKL
InChIInChI=1S/C34H35N4O3.Fe/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,35,36,37,38,39);/q-1;+2/p-1/t18-,22-;/m0./s1
InChIKeyIHBXBEKUKOKKKZ-COBSGTNCSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC)C)C)C=C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Fe][N@@]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)C
FormulaC34 H34 Fe N4 O3
NameFe(III) pyropheophorbide-a methyl ester
ChEMBL
DrugBank
ZINC
PDB chain3v2z Chain A Residue 154 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v2z Distal pocket control of nitrite binding in myoglobin
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F43 V68 P88 L89 S92 H93 H97 I99 Y103 I107
Binding residue
(residue number reindexed from 1)		F43 V68 P88 L89 S92 H93 H97 I99 Y103 I107
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
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Cellular Component
External links
PDB RCSB:3v2z, PDBe:3v2z, PDBj:3v2z
PDBsum3v2z
PubMed22383424
UniProtP68082|MYG_HORSE Myoglobin (Gene Name=MB)

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