Structure of PDB 6kjj Chain A Binding Site BS01

Receptor Information
>6kjj Chain A (length=361) Species: 86667 (Jeotgalibacillus marinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNPAFDMKQINALNGHYQTMIDNGDLQCASYMMSRGGEVFAAESLGEFTG
GQKEKQTFQLDTIREIGALTKVFTAVAVMQLVEKGLLDLKMPVKLILPAF
DKPGFGEIKILHLLTHTAGLSFELDIQKAEGIDLTNEEEWINYLVSTPLE
YGVDEAWNYSRTGFVILGIIISKVTGVSYEQYVTKHIIEALGLERTYFYV
PDTLKEEVCVISEHECVQLEKSHHPYFPNKATSGLYSSLRDIWKLAEMFR
NKGRLKDKKLLGRKTVEAMLRNQIKPGLPFYFFGAPREEGGFGLGINLWP
AGDHYFMTEGTFSHLGMGWCGMFSDPAEDFTYVFFTPISEFHPHAVLTPL
NIVWAGIELEH
Ligand information
Ligand IDD9L
InChIInChI=1S/C8H13NO4S/c1-6(10)9-4-5-14-8(13)3-2-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyCFWQREQCJRMMCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCCSC(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NCCSC(=O)CCC(=O)O
FormulaC8 H13 N O4 S
Name4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-butanoic acid
ChEMBL
DrugBank
ZINCZINC000238090431
PDB chain6kjj Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kjj Structural Basis of Specificity for Carboxyl-Terminated Acyl Donors in a Bacterial Acyltransferase.
Resolution2.492 Å
Binding residue
(original residue number in PDB)		A73 W162 Y164 R166 F287 L320 G321 M322 W324
Binding residue
(residue number reindexed from 1)		A68 W157 Y159 R161 F282 L315 G316 M317 W319
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links