Structure of PDB 3rfb Chain A Binding Site BS01

Receptor Information
>3rfb Chain A (length=160) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEKQSRYQMLNEELSFLLEGETNVLANLSNASALIKSRFPNTVFAGFYLF
DGKELVLGPFQGGVSCIRIALGKGVCGEAAHFQETVIVGDVTTYLNYISC
DSLAKSEIVVPMMKNGQLLGVLDLDSSEIEDYDAMDRDYLEQFVAILLEK
TTWDFTMFEE
Ligand information
Ligand IDSME
InChIInChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1
InChIKeyQEFRNWWLZKMPFJ-ZXPFJRLXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[S@@](=O)CC[C@@H](C(=O)O)N
CACTVS 3.341C[S@@](=O)CC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CS(=O)CCC(C(=O)O)N
CACTVS 3.341C[S](=O)CC[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCS(=O)C
FormulaC5 H11 N O3 S
NameMETHIONINE SULFOXIDE
ChEMBL
DrugBankDB02235
ZINCZINC000001529567
PDB chain3rfb Chain A Residue 6888 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rfb Structure of fRMsr
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F47 Y51 G77 V78 C79 Y100 I101 C103 E110 D126 D128
Binding residue
(residue number reindexed from 1)		F44 Y48 G74 V75 C76 Y97 I98 C100 E107 D123 D125
Annotation score5
Enzymatic activity
Enzyme Commision number 1.8.4.14: L-methionine (R)-S-oxide reductase.
Gene Ontology
Molecular Function
GO:0033745 L-methionine-(R)-S-oxide reductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3rfb, PDBe:3rfb, PDBj:3rfb
PDBsum3rfb
PubMed
UniProtQ8DQA6

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