Structure of PDB 4pie Chain A Binding Site BS02

Receptor Information
>4pie Chain A (length=202) Species: 10515 (Human adenovirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSEQELKAIVKDLGCGPYFLGTYDKRFPGFVSPHKLACAIVNTAGRETG
GVHWMAFAWNPRSKTCYLFEPFGFSDQRLKQVYQFEYESLLRRSAIASSP
DRCITLEKSTQSVQGPNSAACGLFCCMFLHAFANWPQTPMDHNPTMNLIT
GVPNSMLNSPQVQPTLRRNQEQLYSFLERHSPYFRSHSAQIRSATSFCHL
KN
Ligand information
Ligand ID3FO
InChIInChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10-/t18-,20-/m0/s1
InChIKeyRAJSHKUFRQXBIW-SUWYLCKESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C\CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c2cccc(c2)Cl)NS(=O)(=O)C
ACDLabs 12.01Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)NC(C(=O)NCC(=O)NCC=[N@H])Cc2ccccc2
CACTVS 3.385C[S](=O)(=O)N[CH](C(=O)N[CH](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2
OpenEye OEToolkits 1.7.6CS(=O)(=O)NC(c1cccc(c1)Cl)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NCC=N
CACTVS 3.385C[S](=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2
FormulaC22 H26 Cl N5 O5 S
NameN-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide
ChEMBL
DrugBank
ZINC
PDB chain4pie 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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PDB4pie Discovery and structure-based optimization of adenain inhibitors.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		G2 S3 S4 E5 D26 N44 A46 G47 R48 G51 G52 V53 W55 A120 C122
Binding residue
(residue number reindexed from 1)		G1 S2 S3 E4 D25 N43 A45 G46 R47 G50 G51 V52 W54 A119 C121
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H54 E71 Q115 C122
Catalytic site (residue number reindexed from 1) H53 E70 Q114 C121
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:4pie, PDBe:4pie, PDBj:4pie
PDBsum4pie
PubMed25147618
UniProtP03252|PRO_ADE02 Protease (Gene Name=L3)

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