Structure of PDB 8f3i Chain A Binding Site BS01

Receptor Information
>8f3i Chain A (length=641) 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
DPNEVLTINGLKWQKDSSWGSYQVTRVSSDVSQVDLKTALIYSDNIYTAQ
ETLKMGEKKFRTGLDKFIFGEDLDLPISMNPAQISNEDSFNSDILLADTG
YGQGELLINPIQQAAMYSVFANNGTLVYPKLIADKETKDKKNVIGETAVQ
TIVPDLREVVQDVNGTAHSLSALGIPLAAKTGTAEIKEKQDVKGKENSFL
FAFNPDNQGYMMVSMLENKEDDDSATKRASELLQYLNQNYQ
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 chain8f3i Chain A Residue 715 [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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PDB8f3i The Molecular Basis for Resistance of E. faecium PBP5 to beta-lactam Antibiotics
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S422 S480 N482 T618 G619 T620 E622
Binding residue
(residue number reindexed from 1)		S384 S443 N445 T581 G582 T583 E585
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8f3i, PDBe:8f3i, PDBj:8f3i
PDBsum8f3i
PubMed
UniProtG5CKR9

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