Structure of PDB 7o4b Chain A Binding Site BS01

Receptor Information
>7o4b Chain A (length=503) Species: 93062 (Staphylococcus aureus subsp. aureus COL) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRGKIYDRNGKVLAEDVERYKLVAVIDKKASANSKKPRHVVDKKETAKKL
STVINMKPEEIEKRLSQKKAFQIEFGRKGTNLTYQDKLKIEKMNLPGISL
LPETERFYPNGNFASHLIGRAQKNPDTGELKGALGVEKIFDSYLSGQPKR
GDDVHLTIDSNIQVFVEEALDGMVERYQPKDLFAVVMDAKTGEILAYSQR
PTFNPETGKDFGKKWANDLYQNTYEPGSTFKSYGLAAAIQEGAFDPDKKY
KSGHRDIMGSRISDWNRVGWGEIPMSLGFTYSSNTLMMHLQDLVGADKMK
SWYERFGFGKSTKGMFDGEAPGQIGWSNELQQKTSSFGQSTTVTPVQMLQ
AQSAFFNDGNMLKPWFVNSVENPVSKRQFYKGQKQIAGKPITKDTAEKVE
KQLDLVVNSKKSHAANYRIDGYEVEGKTGTAQVAAPNGGGYVKGPNPYFV
SFMGDAPKKNPKVIVYAGMSLAQKNDQEAYELGVSKAFKPIMENTLKYLN
VGK
Ligand information
Ligand IDPNM
InChIInChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
InChIKeyOGFZUTGOGYUTKZ-KWCYVHTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)Cc2ccccc2)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)Cc2ccccc2)C(=O)O)C
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C=O
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C=O
FormulaC16 H20 N2 O4 S
NameOPEN FORM - PENICILLIN G
ChEMBL
DrugBank
ZINCZINC000006591277
PDB chain7o4b Chain A Residue 808 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7o4b Integrative structural biology of the penicillin-binding protein-1 from Staphylococcus aureus , an essential component of the divisome machinery.
Resolution2.593 Å
Binding residue
(original residue number in PDB)		G313 S314 W351 S368 N370 T514 T516 Y534 Y566
Binding residue
(residue number reindexed from 1)		G227 S228 W265 S282 N284 T428 T430 Y448 Y480
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding

View graph for
Molecular Function
External links
PDB RCSB:7o4b, PDBe:7o4b, PDBj:7o4b
PDBsum7o4b
PubMed34667534
UniProtA0A0H2WVW5

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