Structure of PDB 4kqo Chain A Binding Site BS01

Receptor Information
>4kqo Chain A (length=513) 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
RGRVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSL
VIMDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPF
SMSAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKS
SNVGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPK
AETATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVI
SPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKVSVGTKGYR
ENAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGA
LRLMNVPPDNLPT
Ligand information
Ligand IDJPP
InChIInChI=1S/C23H29N5O7S/c1-4-27-10-11-28(20(32)19(27)31)22(35)25-15(13-8-6-5-7-9-13)17(30)24-14(12-29)18-26-16(21(33)34)23(2,3)36-18/h5-9,12,14-16,18,26H,4,10-11H2,1-3H3,(H,24,30)(H,25,35)(H,33,34)/t14-,15-,16+,18-/m1/s1
InChIKeyCJYMHKMECTVNSA-XLMAVXFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
CACTVS 3.385CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O
OpenEye OEToolkits 1.7.6CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
CACTVS 3.385CCN1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2N[CH](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O
FormulaC23 H29 N5 O7 S
NamePiperacillin (Open Form)
ChEMBL
DrugBank
ZINCZINC000098209054
PDB chain4kqo Chain A Residue 601 [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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PDB4kqo Binding of (5S)-Penicilloic Acid to Penicillin Binding Protein 3.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		S294 Y328 S349 Y409 S485 G486 T487 A488 R489 Y498
Binding residue
(residue number reindexed from 1)		S245 Y279 S300 Y360 S436 G437 T438 A439 R440 Y449
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.78,IC50=166nM
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:4kqo, PDBe:4kqo, PDBj:4kqo
PDBsum4kqo
PubMed23899657
UniProtG3XD46|FTSI_PSEAE Peptidoglycan D,D-transpeptidase FtsI (Gene Name=ftsI)

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