Structure of PDB 7au9 Chain A Binding Site BS01

Receptor Information
>7au9 Chain A (length=489) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSVRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQL
AAALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIE
EFRRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDR
QVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVIMDVKTG
EILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSMSAALAS
GRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSNVGISKI
AFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAETATLAY
GYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISPEVASTV
QGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKENAYRSLFAGFAPATDP
RIAMVVVIDEPSFGGLVSAPVFSKVMAGALRLMNVPPDN
Ligand information
Ligand IDS1E
InChIInChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2
InChIKeyKHPGSFWNOIQUOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)N(Cc3ccccc3)Cc4ccccc4)O
CACTVS 3.385OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
FormulaC22 H20 B N O3
NameN,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide;
1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
ChEMBLCHEMBL5075330
DrugBank
ZINC
PDB chain7au9 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7au9 High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
Resolution2.137 Å
Binding residue
(original residue number in PDB)		S294 S349 N351 Y407 Y409 K484 T487
Binding residue
(residue number reindexed from 1)		S237 S292 N294 Y350 Y352 K427 T430
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:7au9, PDBe:7au9, PDBj:7au9
PDBsum7au9
PubMed34337941
UniProtG3XD46|FTSI_PSEAE Peptidoglycan D,D-transpeptidase FtsI (Gene Name=ftsI)

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