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Structure of PDB 4wx7 Chain C Binding Site BS02

Receptor Information >4wx7 Chain C (length=204) Species: 31545 (Human adenovirus D8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SGSSEQELAAIVRDLGCGPYFLGTHDKRFPGFLAGNKLACAIVNTAGRET GGVHWLAFGWNPRSRTCYMFDPFGFSDRRLKQIYSFEYEAMLRRSALALS PDRCLSLEQSTQTVQGPDSAACGLFCCMFLHAFVHWPDRPMDGNPTMNLL TGVPNGMLQSPQVLPTLRRNQEKLYRFLAHHSPYFRSHRAAIEHATAFDK MKQL

Ligand information Ligand ID 3VJ InChI InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6- InChIKey BXGGHAHXZXWBGP-HGBQSQDTSA-N SMILES Software SMILES CACTVS 3.385 COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCC(=O)NCC=N ACDLabs 12.01 Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C OpenEye OEToolkits 1.9.2 [H]/N=C\CNC(=O)CNC(=O)c1ccc(c(c1)C(=O)C(C)(C)c2cc(cc(c2)Cl)Cl)OC OpenEye OEToolkits 1.9.2 CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCC(=O)NCC=N Formula C22 H23 Cl2 N3 O4 Name 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide ChEMBL DrugBank ZINC PDB chain 4wx7 Chain C 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 4wx7 Structure-based design and optimization of potent inhibitors of the adenoviral protease. Resolution 2.4 Å Binding residue (original residue number in PDB) G2 S3 S4 E5 T24 H25 D26 N44 G47 R48 G51 G52 V53 H54 W55 C122 Binding residue (residue number reindexed from 1) G2 S3 S4 E5 T24 H25 D26 N44 G47 R48 G51 G52 V53 H54 W55 C122 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) H54 D71 Q115 C122 Catalytic site (residue number reindexed from 1) H54 D71 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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