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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 ID 3FO InChI InChI=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 InChIKey RAJSHKUFRQXBIW-SUWYLCKESA-N SMILES Software SMILES 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 12.01 Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)NC(C(=O)NCC(=O)NCC=[N@H])Cc2ccccc2 CACTVS 3.385 C[S](=O)(=O)N[CH](C(=O)N[CH](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2 OpenEye OEToolkits 1.7.6 CS(=O)(=O)NC(c1cccc(c1)Cl)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NCC=N CACTVS 3.385 C[S](=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2 Formula C22 H26 Cl N5 O5 S Name N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide ChEMBL DrugBank ZINC PDB chain 4pie Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4pie Discovery and structure-based optimization of adenain inhibitors. Resolution 1.94 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 score 1

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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