Structure of PDB 5txi Chain B Binding Site BS01

Receptor Information
>5txi Chain B (length=359) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNSDVTPVQAANQYGYAGLSAAYEPTSAVNVSQTGQLLYQYNIDTKWNPA
SMTKLMTMYLTLEAVNKGQLSLDDTVTMTNKEYIMSTLPELSNTKLYPGQ
VWTIADLLQITVSNSSNAAALILAKKVSKNTSDFVDLMNNKAKAIGMKNT
HFVNPTGAENSRLRTFAPTKYKDQERTVTTARDYAILDLHVIKETPKILD
FTKQLAPTTHAVTYYTFNFSLEGAKMSLPGTDGLKTGSSDTANYNHTITT
KRGKFRINQVIMGAGDYKNLGGEKQRNMMGNALMERSFDQYKYVKILSKG
EQRINGKKYYVENDLYDVLPSDFSKKDYKLVVEDGKVHADYPREFINKDY
GPPTVEVHQ
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 chain5txi Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5txi Structural and kinetic analysis of penicillin-binding protein 4 (PBP4)-mediated antibiotic resistance inStaphylococcus aureus.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S75 S139 R186 G261 S262 D264 Y268 Y291
Binding residue
(residue number reindexed from 1)		S51 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
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Biological Process
External links
PDB RCSB:5txi, PDBe:5txi, PDBj:5txi
PDBsum5txi
PubMed30366985
UniProtQ2G2X6

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