Structure of PDB 5tze Chain E Binding Site BS02

Receptor Information

>5tze Chain E (length=349) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MKFSVIVPTYNSEKYITELLNSLAKQDFPKTEFEVVVVDDCSTDQTLQIV
EKYRNKLNLKVSQLETNSGGPGKPRNVALKQAEGEFVLFVDSDDYINKET
LKDAAAFIDEHHSDVLLIKMKGVNGRGVPQSMFKETAPEVTLLNSRIIYT
LSPTKIYRTALLKDNDIYFPEELKSAEDQLFTMKAYLNANRISVLSDKAY
YYATKREGEHMSSAYVSPEDFYEVMRLIAVEILNADLEEAHKDQILAEFL
NRHFSFSRTNGFSLKVKLEEQPQWINALGDFIQAVPERVDALVMSKLRPL
LHYARAKDIDNYRTVEESYRQGQYYRFDIVDGKLNIQFNEGEPYFEGID

Ligand information

Ligand ID

UD1

InChI

InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1

InChIKey

LFTYTUAZOPRMMI-CFRASDGPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04	O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

Formula

C17 H27 N3 O17 P2

Name

URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE

PDB chain

5tze Chain E Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5tze Structure and Mechanism of Staphylococcus aureus TarS, the Wall Teichoic Acid beta-glycosyltransferase Involved in Methicillin Resistance.
Resolution	2.33 Å
Binding residue (original residue number in PDB)	P8 T9 Y10 D40 N67 G70 P71 R75 D91 S92 D93 P153 S175 E177 H210 M211 S212
Binding residue (residue number reindexed from 1)	P8 T9 Y10 D40 N67 G70 P71 R75 D91 S92 D93 P153 S175 E177 H210 M211 S212
Annotation score	3

Enzymatic activity

Enzyme Commision number

2.4.1.355: poly(ribitol-phosphate) beta-N-acetylglucosaminyltransferase.

External links

PDB	RCSB:5tze, PDBe:5tze, PDBj:5tze
PDBsum	5tze
PubMed	27973583
UniProt	A0A0H3JPC6\|TARS_STAAM Poly(ribitol-phosphate) beta-N-acetylglucosaminyltransferase TarS (Gene Name=tarS)

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