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Structure of PDB 4ac3 Chain A Binding Site BS01

Receptor Information >4ac3 Chain A (length=456) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SNFAIILAAGKGTRMKSDLPKVLHKVAGISMLEHVFRSVGAIQPEKTVTV VGHKAELVEEVLAEQTEFVTQSEQLGTGHAVMMTEPILEGLSGHTLVIAG DTPLITGESLKNLIDFHINHKNVATILTAETDNPFGYGRIVRNDNAEVLR IVEQKDATDFEKQIKEINTGTYVFDNERLFEALKNINTNNGEYYITDVIG IFRETGEKVGAYTLKDFDESLGVNDRVALATAESVMRRRINHKHMVNGVS FVNPEATYIDIDVEIAPEVQIEANVILKGQTKIGAETVLTNGTYVVDSTI GAGAVITNSMIEESSVADGVTVGPYAHIRPNSSLGAQVHIGNFVEVKGSS IGENTKAGHLTYIGNCEVGSNVNFGAGTITVNYDGKNKYKTVIGDNVFVG SNSTIIAPVELGDNSLVGAGSTITKDVPADAIAIGRGRQINKDEYATRLP HHPKNQ

Ligand information Ligand ID R83 InChI InChI=1S/C22H29N3O5S/c1-16(26)24-18-13-22(21(30-3)14-20(18)29-2)31(27,28)23-15-17-9-5-6-10-19(17)25-11-7-4-8-12-25/h5-6,9-10,13-14,23H,4,7-8,11-12,15H2,1-3H3,(H,24,26) InChIKey LDJDHSINBFNMFS-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.9.2 CC(=O)Nc1cc(c(cc1OC)OC)S(=O)(=O)NCc2ccccc2N3CCCCC3 CACTVS 3.385 COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)NCc2ccccc2N3CCCCC3 ACDLabs 12.01 O=C(Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc2ccccc2N3CCCCC3)C Formula C22 H29 N3 O5 S Name N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide ChEMBL CHEMBL1951180 DrugBank ZINC ZINC000073293836 PDB chain 4ac3 Chain A Residue 1460 [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 4ac3 Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series. Resolution 2.1 Å Binding residue (original residue number in PDB) V384 Y386 D387 I409 Binding residue (residue number reindexed from 1) V381 Y383 D384 I406 Annotation score 1 Binding affinity MOAD: ic50=110uM PDBbind-CN: -logKd/Ki=3.96,IC50=110uM

Enzymatic activity Catalytic site (original residue number in PDB) R15 Catalytic site (residue number reindexed from 1) R14 Enzyme Commision number 2.3.1.157: glucosamine-1-phosphate N-acetyltransferase. 2.7.7.23: UDP-N-acetylglucosamine diphosphorylase.

Gene Ontology Molecular Function GO:0000287 magnesium ion binding GO:0003977 UDP-N-acetylglucosamine diphosphorylase activity GO:0016740 transferase activity GO:0016746 acyltransferase activity GO:0016779 nucleotidyltransferase activity GO:0019134 glucosamine-1-phosphate N-acetyltransferase activity GO:0046872 metal ion binding

	Biological Process
GO:0000902	cell morphogenesis
GO:0006048	UDP-N-acetylglucosamine biosynthetic process
GO:0008360	regulation of cell shape
GO:0009058	biosynthetic process
GO:0009245	lipid A biosynthetic process
GO:0009252	peptidoglycan biosynthetic process
GO:0071555	cell wall organization

	Cellular Component
GO:0005737	cytoplasm

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