Structure of PDB 5tx9 Chain A Binding Site BS02

Receptor Information
>5tx9 Chain A (length=358) Species: 93062 (Staphylococcus aureus subsp. aureus COL) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNSDVTPVQAANQYGYAGLSAAYEPTSAVNVSQTGQLLYQYNIDTKWNPA
SMTKLMTMYLTLEAVNKGQLSLDDTVTMTNKEYIMSTLPELSNTKLYPGQ
VWTIADLLQITVSNSSNAAALILAKKVSKNTSDFVDLMNNKAKAIGMKNT
HFVNPTGAANSRLRTFAPTKYKDQERTVTTARDYAILDLHVIKETPKILD
FTKQLAPTTHAVTYYTRNFSLEGAKMSLPGTDGLKTGSSDTANYNHTITT
KRGKFRINQVIMGAGDYKNLGGEKQRNMMGNALMERSFDQYKYVKILSKG
EQRINGKKYYVENDLYDVLPSDFSKKDYKLVVEDGKVHADYPREFINKDY
GPPTVEVH
Ligand information
Ligand IDRB6
InChIInChI=1S/C20H24N8O6S2/c21-20-25-15(27-36-20)14(26-34)16(30)23-12(7-29)17-24-13(19(32)33)10(8-35-17)5-9-2-4-28(18(9)31)11-1-3-22-6-11/h2,7,11-12,17,22,24,34H,1,3-6,8H2,(H,23,30)(H,32,33)(H2,21,25,27)/b26-14-/t11-,12-,17-/m1/s1
InChIKeyMYAXGJQBOYOEHQ-SWBIIUODSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1snc(n1)C(=NO)C(=O)N[CH](C=O)[CH]2NC(=C(CS2)CC3=CCN([CH]4CCNC4)C3=O)C(O)=O
OpenEye OEToolkits 1.7.6C1CNC[C@@H]1N2CC=C(C2=O)CC3=C(N[C@H](SC3)[C@@H](C=O)NC(=O)/C(=N\O)/c4nc(sn4)N)C(=O)O
OpenEye OEToolkits 1.7.6C1CNCC1N2CC=C(C2=O)CC3=C(NC(SC3)C(C=O)NC(=O)C(=NO)c4nc(sn4)N)C(=O)O
ACDLabs 12.01O=C(O)C=1NC(SCC=1CC2=CCN(C2=O)C3CCNC3)C(C=O)NC(=O)C(=N\O)/c4nc(sn4)N
CACTVS 3.370Nc1snc(n1)C(=N/O)/C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)CC3=CCN([C@@H]4CCNC4)C3=O)C(O)=O
FormulaC20 H24 N8 O6 S2
Name(2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr rolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
BAL 9141, bound form;
ceftobiprole, bound form
ChEMBL
DrugBank
ZINCZINC000103555189
PDB chain5tx9 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tx9 Structural and kinetic analysis of penicillin-binding protein 4 (PBP4)-mediated antibiotic resistance inStaphylococcus aureus.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		A74 S75 L115 S139 R186 G261 S262 D264 Y268 Y291
Binding residue
(residue number reindexed from 1)		A50 S51 L91 S115 R162 G237 S238 D240 Y244 Y267
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0008800 beta-lactamase activity
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
Biological Process
GO:0006508 proteolysis
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5tx9, PDBe:5tx9, PDBj:5tx9
PDBsum5tx9
PubMed30366985
UniProtA0A0H2WY27

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