Structure of PDB 4twv Chain A Binding Site BS01

Receptor Information
>4twv 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]
GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDEFKHLK
TEAEMKASEDLKEHGTVVLTALGGILKKKGHHEAELKPLAQSHATEHKIP
IKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELG
FQG
Ligand information
Ligand IDZND
InChIInChI=1S/C30H30N4O4.Zn/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;
InChIKeyAWLDATKNAASRNV-RWRCOHKGSA-L
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC2=NC1=Cc3n4[Zn][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C=C(C)C5=C2
CACTVS 3.385CC1=CC2=NC1=Cc3n4[Zn][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C=C(C)C5=C2
OpenEye OEToolkits 1.9.2Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C=C8C)C)CCC(=O)O
ACDLabs 12.01O=C(O)CCc1c(c2C=C5C(=CC=4C=C7C(=CC6=CC8=N3C(=Cc1n2[Zn]3(N=45)N67)C(=C8C)CCC(=O)O)C)C)C
FormulaC30 H28 N4 O4 Zn
NameZinc (II) Deuteroporphyrin IX
ChEMBL
DrugBank
ZINC
PDB chain4twv Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4twv Charge-Disproportionation Symmetry Breaking Creates a Heterodimeric Myoglobin Complex with Enhanced Affinity and Rapid Intracomplex Electron Transfer.
Resolution1.06 Å
Binding residue
(original residue number in PDB)		F43 H64 V67 V68 L89 S92 H93 H97 I99 Y103 L104
Binding residue
(residue number reindexed from 1)		F43 H64 V67 V68 L89 S92 H93 H97 I99 Y103 L104
Annotation score2
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:4twv, PDBe:4twv, PDBj:4twv
PDBsum4twv
PubMed27646786
UniProtP68082|MYG_HORSE Myoglobin (Gene Name=MB)

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