Structure of PDB 2y2q Chain B Binding Site BS01

Receptor Information
>2y2q Chain B (length=474) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISEITYSDGTVIASIESDLLDYLYFTTLAEAQERMYDYLAQRDNVSAKEL
KNEATQKFYRDLAAKEIENGGYKITTTIDQKIHSAMQSAVADYGYLLDDG
TGRVEVGNVLMDNQTGAILGFVGGRNYQENQNNHAFDTKRSPASTTKPLL
AYGIAIDQGLMGSETILSNYPTNFANGNPIMYANSKGTGMMTLGEALNYS
WNIPAYWTYRMLRENGVDVKGYMEKMGYEIPEYGIESLPMGGGIEVTVAQ
HTNGYQTLANNGVYHQKHVISKIEAADGRVVYEYQDKPVQVYSKATATIM
QGLLREVLSSRVTTTFKSNLTSLNPTLANADWIGKTGTTGQDENMWLMLS
TPRLTLGGWIGHDDNHSLSQQAGYSNNSNYMAHLVNAIQQASPSIWGNER
FALDPSVVKSEVLKSTGQKPGKVSVEGKEVEVTGSTVTSYWANKSGAPAT
SYRFAIGGSDADYQNAWSSIVGSL
Ligand information
Ligand IDZ06
InChIInChI=1S/C9H11BNO6/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15,16)17/h2-4,15-17H,1H3,(H,11,12)(H,13,14)/q-1
InChIKeyZONDIXDEBAKRPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 1.6.1[B-](c1cc(cc(c1)NC(=O)C)C(=O)O)(O)(O)O
FormulaC9 H11 B N O6
Name(3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
ChEMBL
DrugBank
ZINCZINC000199226870
PDB chain2y2q Chain B Residue 1000 [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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PDB2y2q Structure-Guided Design of Cell Wall Biosynthesis Inhibitors that Overcome Beta-Lactam Resistance in Staphylococcus Aureus (Mrsa).
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S460 A499 S516 N518 M556 G653 T654
Binding residue
(residue number reindexed from 1)		S144 A183 S200 N202 M240 G337 T338
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.129: Transferred entry: 2.4.99.28.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding

View graph for
Molecular Function
External links
PDB RCSB:2y2q, PDBe:2y2q, PDBj:2y2q
PDBsum2y2q
PubMed21732689
UniProtQ7CRA4

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