Structure of PDB 4pid Chain A Binding Site BS02

Receptor Information
>4pid Chain A (length=204) Species: 10515 (Human adenovirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGSSEQELKAIVKDLGCGPYFLGTYDKRFPGFVSPHKLACAIVNTAGRET
GGVHWMAFAWNPRSKTCYLFEPFGFSDQRLKQVYQFEYESLLRRSAIASS
PDRCITLEKSTQSVQGPNSAACGLFCCMFLHAFANWPQTPMDHNPTMNLI
TGVPNSMLNSPQVQPTLRRNQEQLYSFLERHSPYFRSHSAQIRSATSFCH
LKNM
Ligand information
Ligand ID2UQ
InChIInChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+
InChIKeyLOHVEJATQLMRBB-MKMNVTDBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C/c1ncc(cn1)C(=O)NCc2ccccc2
CACTVS 3.385N=Cc1ncc(cn1)C(=O)NCc2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNC(=O)c2cnc(nc2)C=N
ACDLabs 12.01O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2
FormulaC13 H12 N4 O
NameN-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4pid Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pid Discovery and structure-based optimization of adenain inhibitors.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		G52 V53 Q115 A120 C122
Binding residue
(residue number reindexed from 1)		G52 V53 Q115 A120 C122
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.62,IC50=24uM
Enzymatic activity
Catalytic site (original residue number in PDB) H54 E71 Q115 C122
Catalytic site (residue number reindexed from 1) H54 E71 Q115 C122
Enzyme Commision number 3.4.22.39: adenain.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0042025 host cell nucleus
GO:0044423 virion component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pid, PDBe:4pid, PDBj:4pid
PDBsum4pid
PubMed25147618
UniProtP03252|PRO_ADE02 Protease (Gene Name=L3)

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