Structure of PDB 5oj1 Chain A Binding Site BS01

Receptor Information
>5oj1 Chain A (length=675) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPAKRGTIYDRNGVPIAEDATSYNVYAVIDENYKSATGKILYVEKTQFNK
VAEVFHKYLDMEESYVREQLSQPNLKQVSFGAKGNGITYANMMSIKKELE
AAEVKGIDFTTSPNRSYPNGQFASSFIGLAQLHENEDGSKSLLGTSGMES
SLNSILAGTDGIITYLGNIVPGTEQVSQRTMDGKDVYTTISSPLQSFMET
QMDAFQEKVKGKYMTATLVSAKTGEILATTQRPTFDADTKEGITEDFVWR
DILYQSNYEPGSTMKVMMLAAAIDNNTFPGGEVFNSSELKIADATIRDWD
VNEGLTGGRMMTFSQGFAHSSNVGMTLLEQKMGDATWLDYLNRFKFGVPT
RFGLTDEYAGQLPADNIVNIAQSSFGQGISVTQTQMIRAFTAIANDGVML
EPKFISAIYDPNDQTARKSQKEIVGNPVSKDAASLTRTNMVLVGTDPVYG
TMYNHSTGKPTVTVPGQNVALKSGTAQIADEKNGGYLVGLTDYIFSAVSM
SPAENPDFILYVTVQQPEHYSGIQLGEFANPILERASAMKDSLNLQTTAK
ALEQVSQQSPYPMPSVKDISPGDLAEELRRNLVQPIVVGTGTKIKNSSAE
EGKNLAPNQQVLILSDKAEEVPDMYGWTKETAETLAKWLNIELEFQGSGS
TVQKQDVRANTAIKDIKKITLTLGD
Ligand information
Ligand ID1S6
InChIInChI=1S/C19H21N3O5S/c1-10-13(14(22-27-10)11-7-5-4-6-8-11)16(24)20-12(9-23)17-21-15(18(25)26)19(2,3)28-17/h4-9,12,15,17,21H,1-3H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1
InChIKeyQXXMSXCGXIRLPM-ISTRZQFTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
FormulaC19 H21 N3 O5 S
Name(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid;
Oxacillin, bound form
ChEMBL
DrugBank
ZINCZINC000103522352
PDB chain5oj1 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oj1 Allostery, Recognition of Nascent Peptidoglycan, and Cross-linking of the Cell Wall by the Essential Penicillin-Binding Protein 2x of Streptococcus pneumoniae.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		S337 K340 W374 N377 S395 N397 F450 Q452 G549 T550 Q552
Binding residue
(residue number reindexed from 1)		S262 K265 W299 N302 S320 N322 F375 Q377 G474 T475 Q477
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0046677 response to antibiotic
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
View graph for
Cellular Component
External links
PDB RCSB:5oj1, PDBe:5oj1, PDBj:5oj1
PDBsum5oj1
PubMed29357220
UniProtP59676|PBPX_STRR6 Penicillin-binding protein 2X (Gene Name=pbpX)

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