Structure of PDB 5twt Chain A Binding Site BS01

Receptor Information
>5twt Chain A (length=291) Species: 38727 (Panicum virgatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLSSTFYDTSCPNALSTIRSAVNAAVAQENRMGASLLRLHFHDCFVQGCD
ASVLLNDTNGGEQNALPNAGSLRGFGVIDNIKAQVEALCPQTVSCADILA
VAARDSVVALGGPSWTVPLGRRDSTNSSAALANSDLPPPQFNLSQLITAF
GNKNLDPTDLVALSGAHTIGQAQCLNFRAHITEPNINPTFAASLRANCPA
TGGDTNLAPLDVTTPNTFDNAYYTNLLNQRGLLHSDQELFNNASTDSTVR
NFASNAAAFTTAFTTAMIKMGNLQPLTGTQGQIRRNCWRVN
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 chain5twt Chain A Residue 301 [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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PDB5twt Characterization of Class III Peroxidases from Switchgrass.
Resolution1.296 Å
Binding residue
(original residue number in PDB)		R31 A34 S35 R38 F41 S71 P137 P138 P139 F150 A166 H167 G170 Q171 A172 Q173 N176 L210 L233 S235
Binding residue
(residue number reindexed from 1)		R31 A34 S35 R38 F41 S71 P137 P138 P139 F150 A166 H167 G170 Q171 A172 Q173 N176 L210 L233 S235
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G60 A162
Catalytic site (residue number reindexed from 1) G60 A162
Enzyme Commision number 1.11.1.7: peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0140825 lactoperoxidase activity
Biological Process
GO:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5twt, PDBe:5twt, PDBj:5twt
PDBsum5twt
PubMed27879392
UniProtA0A1S4NYF8

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