Structure of PDB 3pbo Chain A Binding Site BS01

Receptor Information
>3pbo Chain A (length=473) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAAALGQDT
KLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEFRRFYPA
GEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGAKPGKTLALSIDLRLQ
YLAHRELRNALLENGAKAGSLVIMDVKTGEILAMTNQPTYNPNNRRNLQP
AAMRNRAMIDVFEPGSTVKPFSMSAALASGRWKPSDIVDVYPGTLQIGRY
TIRDVSRNSRQLDLTGILIKSSNVGISKIAFDIGAESIYSVMQQVGLGQD
TGLGFPGERVGNLPNHRKWPKAETATLAYGYGLSVTAIQLAHAYAALAND
GKSVPLSMTRVDRVPDGVQVISPEVASTVQGMLQQVVEAQGGVFRAQVPG
YHAAGKSGTARKNAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVS
APVFSKVMAGALRLMNVPPDNLP
Ligand information
Ligand IDCAZ
InChIInChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11-/t8-,13-/m1/s1
InChIKeyVEHPZKIFULQYFS-BZXVCXBKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2N=C(C(=C)CS2)C(=O)O
CACTVS 3.341CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O)=O
CACTVS 3.341CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O)=O
ACDLabs 10.04O=C(O)C(O\N=C(/C(=O)NC(C=O)C1N=C(\C(=C)CS1)C(=O)O)c2nc(sc2)N)(C)C
FormulaC17 H19 N5 O7 S2
NameACYLATED CEFTAZIDIME
ChEMBL
DrugBankDB03530
ZINCZINC000015598888
PDB chain3pbo Chain A Residue 999 [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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PDB3pbo Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		E291 S294 V333 S349 N351 Y409 S485 G486 T487 A488 R489 Y503
Binding residue
(residue number reindexed from 1)		E213 S216 V255 S271 N273 Y331 S407 G408 T409 A410 R411 Y415
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3pbo, PDBe:3pbo, PDBj:3pbo
PDBsum3pbo
PubMed21135211
UniProtG3XD46|FTSI_PSEAE Peptidoglycan D,D-transpeptidase FtsI (Gene Name=ftsI)

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