Structure of PDB 3ocn Chain A Binding Site BS01

Receptor Information
>3ocn Chain A (length=503) Species: 287 (Pseudomonas aeruginosa) [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
SPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKVENAYRSLF
AGFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPP
DNL
Ligand information
Ligand IDCTJ
InChIInChI=1S/C22H24N6O7S2/c1-22(2,20(33)34)35-27-16(14-11-37-21(23)25-14)17(30)24-13(9-29)18-26-15(19(31)32)12(10-36-18)8-28-6-4-3-5-7-28/h3-7,9,11,13,18,26H,8,10H2,1-2H3,(H4-,23,24,25,30,31,32,33,34)/p+1/b27-16-/t13-,18-/m1/s1
InChIKeyBJJNSFSVDFPVPL-QNLDICNMSA-O
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O
CACTVS 3.370CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O
ACDLabs 12.01O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C=O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3)(C)C
FormulaC22 H25 N6 O7 S2
Name1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
ChEMBL
DrugBank
ZINCZINC000103537446
PDB chain3ocn Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ocn Crystal structures of penicillin-binding protein 3 from Pseudomonas aeruginosa: comparison of native and antibiotic-bound forms
Resolution2.61 Å
Binding residue
(original residue number in PDB)		S294 V333 S349 S485 T487 A488 R489 Y501 F531
Binding residue
(residue number reindexed from 1)		S245 V284 S300 S436 T438 A439 R440 Y446 F476
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
GO:0016757 glycosyltransferase 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:3ocn, PDBe:3ocn, PDBj:3ocn
PDBsum3ocn
PubMed20974151
UniProtQ51504

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