Structure of PDB 1at3 Chain A Binding Site BS01

Receptor Information
>1at3 Chain A (length=217) Species: 10310 (Human alphaherpesvirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAVPIYVAGFLALYDSGDPGELALDPDTVRAALPPENPLPINVDHRARCE
VGRVLAVVNDPRGPFFVGLIACVQLERVLETAASAAILSREERLLYLITN
YLPSVSLSTKPDRTLFAHVALCAIGRRLGTIVTYDTSLDAAIAPFRHLDP
ATREGVRREAAEAELALAGRTWAPGVEALTHTLLSTAVNNMMLRDRWSLV
AERRRQAGIAGHTYLQA
Ligand information
Ligand IDDFP
InChIInChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3
InChIKeyBLKXLEPPVDUHBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)O[PH](=O)OC(C)C
OpenEye OEToolkits 1.5.0CC(C)OP(=O)OC(C)C
ACDLabs 10.04O=P(OC(C)C)OC(C)C
FormulaC6 H15 O3 P
NameDIISOPROPYL PHOSPHONATE
ChEMBL
DrugBankDB04491
ZINCZINC000100018862
PDB chain1at3 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1at3 Active site cavity of herpesvirus proteases revealed by the crystal structure of herpes simplex virus protease/inhibitor complex.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H61 S129 L130 C152 R156
Binding residue
(residue number reindexed from 1)		H45 S106 L107 C122 R126
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H61 S129 S131 H148 R156 R157
Catalytic site (residue number reindexed from 1) H45 S106 S108 H118 R126 R127
Enzyme Commision number 3.4.21.97: assemblin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1at3, PDBe:1at3, PDBj:1at3
PDBsum1at3
PubMed9369473
UniProtQ69527

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