Structure of PDB 8f3s Chain A Binding Site BS01

Receptor Information
>8f3s Chain A (length=640) Species: 1352 (Enterococcus faecium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQAVEAGEKTVEQFVQALNKGDYNKAAEMTSKKAANKSALSEKEILDKYQ
NIYGAADVKGLQISNLKVDKKDDSTYSFSYKAKMNTSLGELKDLSYKGTL
DRNDGQTTINWQPNLVFPEMEGNDKVSLTTQEAARGNIIDRNGEPLATTG
KLKQLGVVPSKLGDGGEKTANIKAIASSFDLTEDAINQAISQSWVQPDYF
VPLKIIDGATPELPAGATIQEVDGRYYPLGEAAAQLIGYVGDITAEDIDK
NPELSSNGKIGRSGLEMAFDKDLRGTTGGKLSITDADGVEKKVLIEHEVQ
NGKDIKLTIDAKAQKTAFDSLGGKAGSTVATTPKTGDLLALASSPSYDPN
KMTNGISQEDYKAYEENPEQPFISRFATGYAPGSTFKMITAAIGLDNGTI
DPNEVLTINGLKWQKDSSWGSYQVTRVSDVSQVDLKTALIYSDNIYMAQE
TLKMGEKKFRIGLDKFIFGEDLDLPISMNPAQISNEDSFNSDILLADTGY
GQGELLINPIQQAAMYSVFANNGTLVYPKLIADKETKDKKNVIGETAVQT
IVPDLREVVQDVNGTAHSLSALGIPLAAKTGTAEIKEKQDVKGKENSFLF
AFNPDNQGYMMVSMLENKEDDDSATKRASELLQYLNQNYQ
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 chain8f3s Chain A Residue 701 [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]
PDB8f3s The Molecular Basis for Resistance of E. faecium PBP5 to beta-lactam Antibiotics
Resolution3.5 Å
Binding residue
(original residue number in PDB)		S422 V465 S480 N482 T618 G619 T620
Binding residue
(residue number reindexed from 1)		S384 V427 S442 N444 T580 G581 T582
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0071972 peptidoglycan L,D-transpeptidase activity
Biological Process
GO:0046677 response to antibiotic
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:8f3s, PDBe:8f3s, PDBj:8f3s
PDBsum8f3s
PubMed
UniProtG5CKR9

[Back to BioLiP]