Structure of PDB 5oj0 Chain A Binding Site BS01

Receptor Information
>5oj0 Chain A (length=658) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTTRTVPAKRGTIYDRNGVPIAEDATSYNVYAVIDENYKSATGKILYVEK
TQFNKVAEVFHKYLDMEESYVREQLSQPNLKQVSFGAKGNGITYANMMSI
KKELEAAEVKGIDFTTSPNRSYPNGQFASSFIGLAQLHENEDGSKSLLGT
SGMESSLNSILAGTDGQVSQRTMDGKDVYTTISSPLQSFMETQMDAFQEK
VKGKYMTATLVSAKTGEILATTQRPTFDADTKEGITEDFVWRDILYQSNY
EPGSTMKVMMLAAAIDNNTFPGGEVFNSSELKIADATIRDWDVNEGLTGG
RMMTFSQGFAHSSNVGMTLLEQKMGDATWLDYLNRFKFGVPTRFGLTDEY
AGQLPADNIVNIAQSSFGQGISVTQTQMIRAFTAIANDGVMLEPKFISAI
YDPNDQTARKSQKEIVGNPVSKDAASLTRTNMVLVGTDPVYGTMYNHSTG
KPTVTVPGQNVALKSGTAQIADLTDYIFSAVSMSPAENPDFILYVTVQQP
EHYSGIQLGEFANPILERASAMKDSLNLQTTAKALEQVSQQSPYPMPSVK
DISPGDLAEELRRNLVQPIVVGTGTKIKNSSAEEGKNLAPNQQVLILSDK
AEEVPDMYGWTKETAETLAKWLNIELEFQGSGSTVQKQDVRANTAIKDIK
KITLTLGD
Ligand information
Ligand ID9WT
InChIInChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1
InChIKeyHVFLCNVBZFFHBT-ZKDACBOMSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O
CACTVS 3.385CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4
CACTVS 3.385CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4
OpenEye OEToolkits 2.0.6C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2)C(=O)O
FormulaC19 H25 N6 O5 S2
NameCefepime
ChEMBLCHEMBL388266
DrugBank
ZINCZINC000003871923
PDB chain5oj0 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5oj0 Allostery, Recognition of Nascent Peptidoglycan, and Cross-linking of the Cell Wall by the Essential Penicillin-Binding Protein 2x of Streptococcus pneumoniae.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		S337 K340 R372 W374 N397 Q452 T526 S548 G549 T550 A551 Q552
Binding residue
(residue number reindexed from 1)		S254 K257 R289 W291 N314 Q369 T443 S465 G466 T467 A468 Q469
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
Biological Process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5oj0, PDBe:5oj0, PDBj:5oj0
PDBsum5oj0
PubMed29357220
UniProtA0A0E8T757

[Back to BioLiP]