Structure of PDB 3ita Chain D Binding Site BS01

Receptor Information
>3ita Chain D (length=333) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQTVEAPSVDARAWILMDYASGKVLAEGNADEKLDPASLTKIMTSYVVGQ
ALKADKIKLTDMVTVGKDAPGDQVSVADLNKGVIIQSGNDACIALADYVA
GSQESFIGLMNGYAKKLGLTNTTFQTVHGLDAPGQFSTARDMALLGKALI
HDVPEEYAIHKEKEFTFNKIRQPNRNRLLWSSNLNVDGMKTGTTAGAGYN
LVASATQGDMRLISVVLGAKTDRIRFNESEKLLTWGFRFFETVTPIKPDA
TFVTQRVWFGDKSEVNLGAGEAGSVTIPRGQLKNLKASYTLTEPQLTAPL
KKGQVVGTIDFQLNGKSIEQRPLIVMENVEEGG
Ligand information
Ligand IDAIC
InChIInChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
InChIKeyAVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C
OpenEye OEToolkits 1.5.0CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C
CACTVS 3.341CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
CACTVS 3.341CC1(C)S[CH]2[CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C(O)=O
FormulaC16 H19 N3 O4 S
Name(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
AMPICILLIN;
D(-)-ALPHA-AMINOBENZYLPENICILLIN;
6-[D(-)-ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID
ChEMBLCHEMBL174
DrugBankDB00415
ZINCZINC000003830218
PDB chain3ita Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ita Crystal structures of penicillin-binding protein 6 from Escherichia coli.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P264 F271 L304 K305 A306
Binding residue
(residue number reindexed from 1)		P245 F252 L285 K286 A287
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0008233 peptidase activity
GO:0008658 penicillin binding
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006508 proteolysis
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ita, PDBe:3ita, PDBj:3ita
PDBsum3ita
PubMed19807181
UniProtP08506|DACC_ECOLI D-alanyl-D-alanine carboxypeptidase DacC (Gene Name=dacC)

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