Structure of PDB 2i80 Chain A Binding Site BS01

Receptor Information
>2i80 Chain A (length=345) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KENICIVFGGKSAEHEVSILTAQNVLNAIDKDKYHVDIIYITNDGDWRKQ
NNITAEIKSTDELHLENGEALEISQLLKESSSGQPYDAVFPLLHGPNGED
GTIQGLFEVLDVPYVGNGVLSAASSMDKLVMKQLFEHRGLPQLPYISFLR
SEYEKYEHNILKLVNDKLNYPVFVKPANLGSSVGISKCNNEAELKEGIKE
AFQFDRKLVIEQGVNAREIEVAVLGNDYPEATWPGEVVKDVAFVQLQIPA
DLDEDVQLTLRNMALEAFKATDCSGLVRADFFVTEDNQIYINETNAMPGF
TAFSMYPKLWENMGLSYPELITKLIELAKERHQDKQKNKYKIDRS
Ligand information
Ligand IDG1L
InChIInChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyQCQZFHOGRCQNIH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1ccc(NC(=O)C(C)(C)CCl)cc1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(C)(CCl)C(=O)Nc1ccc(cc1)C(F)(F)F
FormulaC12 H13 Cl F3 N O
Name3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
ChEMBLCHEMBL463588
DrugBankDB07805
ZINCZINC000003104468
PDB chain2i80 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i80 Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		P93 L94 L95 H96 V117 L289 M310 P311 G312 F313
Binding residue
(residue number reindexed from 1)		P91 L92 L93 H94 V115 L276 M297 P298 G299 F300
Annotation score1
Binding affinityMOAD: Ki=4uM
Enzymatic activity
Catalytic site (original residue number in PDB) E16 V19 L22 H96 S183 R291 D293 E306 N308 G312 F316
Catalytic site (residue number reindexed from 1) E14 V17 L20 H94 S181 R278 D280 E293 N295 G299 F303
Enzyme Commision number 6.3.2.4: D-alanine--D-alanine ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0008716 D-alanine-D-alanine ligase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2i80, PDBe:2i80, PDBj:2i80
PDBsum2i80
PubMed17015835
UniProtQ5HEB7|DDL_STAAC D-alanine--D-alanine ligase (Gene Name=ddl)

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