Structure of PDB 2jch Chain A Binding Site BS01

Receptor Information
>2jch Chain A (length=461) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEITYSDGTVIASIDYLYFTTLAEAQERMYDYLAQRDNVSAATQKFYRDL
AAKEIENGGYKITTTIDQKIHSAMQSAVADYGYLLDDGTGRVEVGNVLMD
NQTGAILGFVGGRNYQENQNNHAFDTKRSPASTTKPLLAYGIAIDQGLMG
SETILSNYPTNFANGNPIMYANSKGTGMMTLGEALNYSWNIPAYWTYRML
RENGVDVKGYMEKMGYEIPEYGIESLPMGGGIEVTVAQHTNGYQTLANNG
VYHQKHVISKIEAADGRVVYEYQDKPVQVYSKATATIMQGLLREVLSSRV
TTTFKSNLTSLNPTLANADWIGKTGTTNQDENMWLMLSTPRLTLGGWIGH
DDNHSLSQQAGYSNNSNYMAHLVNAIQQASPSIWGNERFALDPSVVKSEV
LKSTGQKPGKVSVEGKEVEVTGSTVTSYWANKSGAPATSYRFAIGGSDAD
YQNAWSSIVGS
Ligand information
Ligand IDPL7
InChIInChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1
InChIKeyLDNKNKRRFZRLIG-HWQJWEFDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CC\C(=N/OC[C@H](NC(=O)COc1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCC(=O)NC(CON=C(CCC(=O)O)C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCC(=O)N[C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C(=O)O
CACTVS 3.341OC(=O)CCC(=NOC[CH](NC(=O)COc1ccccc1)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)CCC(=N\OCC(C(=O)O)NC(=O)COc1ccccc1)/C(=O)O
FormulaC16 H18 N2 O9
Name(2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID;
PHENYLACETYL LACTIVICIN
ChEMBL
DrugBankDB08401
ZINCZINC000053683126
PDB chain2jch Chain A Residue 1793 [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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PDB2jch Structural and Mechanistic Basis of Penicillin-Binding Protein Inhibition by Lactivicins
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S460 Y498 S516 N518 T652 G653 T654 N656
Binding residue
(residue number reindexed from 1)		S132 Y170 S188 N190 T324 G325 T326 N328
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:2jch, PDBe:2jch, PDBj:2jch
PDBsum2jch
PubMed17676039
UniProtO70038

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