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Receptor Information

>5tw8 Chain B (length=359) 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
HFVNPTGAENSRLRTFAPTKYKDQERTVTTARDYAILDLHVIKETPKILD
FTKQLAPTTHAVTYYTFNFSLEGAKMSLPGTDGLKTGSSDTANYNHTITT
KRGKFRINQVIMGAGDYKNLGGEKQRNMMGNALMERSFDQYKYVKILSKG
EQRINGKKYYVENDLYDVLPSDFSKKDYKLVVEDGKVHADYPREFINKDY
GPPTVEVHQ

Ligand ID

AI8

InChI

InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1

InChIKey

QFDBBFVVRSTDES-CWTRNNRKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O
CACTVS 3.370	CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
ACDLabs 12.01	[O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=N\OCC)/c4nc(sn4)N
CACTVS 3.370	CCO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
OpenEye OEToolkits 1.7.6	CCON=C(c1nc(sn1)N)C(=O)NC(C=O)C2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O

Formula

C22 H23 N8 O5 S4

Name

Ceftaroline, bound form

ChEMBL

DrugBank

ZINC

PDB chain

5tw8 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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Structure summary

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PDB	5tw8 Structural and kinetic analysis of penicillin-binding protein 4 (PBP4)-mediated antibiotic resistance inStaphylococcus aureus.
Resolution	1.72 Å
Binding residue (original residue number in PDB)	S75 S116 S139 E183 F241 T260 G261 S262 S263 Y291 E297
Binding residue (residue number reindexed from 1)	S51 S92 S115 E159 F217 T236 G237 S238 S239 Y267 E273
Annotation score	1

Enzyme Commision number

	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

PDB	RCSB:5tw8, PDBe:5tw8, PDBj:5tw8
PDBsum	5tw8
PubMed	30366985
UniProt	A0A0H2WY27

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Structure of PDB 5tw8 Chain B Binding Site BS01