Structure of PDB 8rtz Chain AAA Binding Site BS02

Receptor Information
>8rtz Chain AAA (length=322) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSIDERLQALVYRELNNAVAFNKAESGSAVLVDVNTGEVLAMANSPGRN
RTITDVFEPGSTVKPMVVMTALQRGVVRENSVLNTIPYRINGHEIKDVAR
YSELTLTGVLQKSSNVGVSKLALAMPSSALVDTYSRFGLGKATNLGLVGE
RSGLYPQKQRWSDIERATFSFGYGLMVTPLQLARVYATIGSYGIYRPLSI
TKVDPPVPGERVFPESIVRTVVHMMESVALPGGGGVKAAIKGYRIAIKTG
TAKKVGPDGRYINKYIAYTAGVAPASQPRFALVVVINDPQAGKYYGGAVS
APVFGAIMGGVLRTMNIEPDAL
Ligand information
Ligand ID29N
InChIInChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3
InChIKeyAEPJNZPJFYDQLM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
ACDLabs 12.01O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC
FormulaC12 H21 N3 O3
Name1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one;
1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form
ChEMBL
DrugBank
ZINCZINC000000409880
PDB chain8rtz Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8rtz Discovery and chemical optimisation of a Potent, Bi-cyclic (Bicycle) Antimicrobial Inhibitor of Escherichia coli PBP3
Resolution1.52 Å
Binding residue
(original residue number in PDB)		H339 I410 T414
Binding residue
(residue number reindexed from 1)		H93 I164 T168
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding

View graph for
Molecular Function
External links
PDB RCSB:8rtz, PDBe:8rtz, PDBj:8rtz
PDBsum8rtz
PubMed
UniProtP0AD68|FTSI_ECOLI Peptidoglycan D,D-transpeptidase FtsI (Gene Name=ftsI)

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