Structure of PDB 6i1e Chain A Binding Site BS01

Receptor Information
>6i1e Chain A (length=515) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PARSVRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQ
LAAALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSI
EEFRRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKD
RRGRVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGS
LVIMDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKP
FSMSAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIK
SSNVGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWP
KAETATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQV
ISPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKVSVGTKGY
RENAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAG
ALRLMNVPPDNLPTA
Ligand information
Ligand IDAXL
InChIInChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1
InChIKeySMLJDSWXGVMNTH-NRWUCQMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccc(cc2)O)N)C(=O)O)C
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)cc2)C=O
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccc(O)cc2)N
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccc(cc2)O)N)C(=O)O)C
CACTVS 3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C=O
FormulaC16 H21 N3 O5 S
Name2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID;
AMOXICILLIN, bound form
ChEMBL
DrugBankDB03658
ZINCZINC000033821208
PDB chain6i1e Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6i1e Novel and Improved Crystal Structures of H. influenzae, E. coli and P. aeruginosa Penicillin-Binding Protein 3 (PBP3) and N. gonorrhoeae PBP2: Toward a Better Understanding of beta-Lactam Target-Mediated Resistance.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		S294 V333 S349 N351 Y409 S485 G486 T487 Y532 F533
Binding residue
(residue number reindexed from 1)		S246 V285 S301 N303 Y361 S437 G438 T439 Y484 F485
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:0008658 penicillin binding
GO:0008955 peptidoglycan glycosyltransferase activity
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
Biological Process
GO:0000917 division septum assembly
GO:0006508 proteolysis
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0043093 FtsZ-dependent cytokinesis
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6i1e, PDBe:6i1e, PDBj:6i1e
PDBsum6i1e
PubMed31301409
UniProtG3XD46|FTSI_PSEAE Peptidoglycan D,D-transpeptidase FtsI (Gene Name=ftsI)

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