Structure of PDB 3hdl Chain A Binding Site BS01

Receptor Information
>3hdl Chain A (length=304) Species: 145709 (Roystonea regia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLQIGFYNTSCPTAESLVQQAVAAAFANNSGIAPGLIRMHFHDCFVRGCD
ASVLLDSTANNTAEKDAIPNNPSLRGFEVITAAKSAVEAACPQTVSCADI
LAFAARDSANLAGNITYQVPSGRRDGTVSLASEANAQIPSPLFNATQLIN
SFANKTLTADEMVTLSGAHSIGVAHCSSFTNRLYNFNSGSGIDPTLSPSY
AALLRNTCPANSTRFTPITVSLDIITPSVLDNMYYTGVQLTLGLLTSDQA
LVTEANLSAAVKANAMNLTAWASKFAQAMVKMGQIEVLTGTQGEIRTNCS
VVNS
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 chain3hdl Chain A Residue 305 [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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PDB3hdl Crystal structure and statistical coupling analysis of highly glycosylated peroxidase from royal palm tree (Roystonea regia).
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P34 R38 F41 R75 S140 P141 F152 L165 A168 H169 G172 V173 A174 H175 S178 L222 L245 S247
Binding residue
(residue number reindexed from 1)		P34 R38 F41 R75 S140 P141 F152 L165 A168 H169 G172 V173 A174 H175 S178 L222 L245 S247
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R38 H42 N70 H169
Catalytic site (residue number reindexed from 1) R38 H42 N70 H169
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:0006950 response to stress
GO:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0009505 plant-type cell wall
GO:0009506 plasmodesma

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hdl, PDBe:3hdl, PDBj:3hdl
PDBsum3hdl
PubMed19854274
UniProtD1MPT2

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