Structure of PDB 8qf6 Chain D Binding Site BS01

Receptor Information
>8qf6 Chain D (length=398) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDRKAWQRHYRAVRAVSEAICQPLETEDYVVQPMPDVSPPKWHLGHTSWF
FETFILKSGLADYRPFHPRYDYIFNHPRPQRGLLTRPTVSEVYAYRAHVD
AAVERFIAHSDTRTWAALQPILELGLHHEQQHQELLLTDIKAILATNPLD
PVYRPQPPTGDWHIVEGGRYAIGHAGRGFAFDNEGPRHDVLLRPCRIAAR
PVTNGEFLAFMADGGYRRPELWLSDGWAAVTARGWEAPLYWRQAADGTWE
TLTLHGVQPVAPYEPVCHISFYEADAYARWAGKRLPTEAEWEVVAARLPV
TGNFYESGVLHPRPVSVSAAFYGDVWVWTASPYVGYPGFRPVSGALGEYN
GKFMCNQMVLRGGSCATSLTHIRSTYRNFFPPDARWQFTGVRLAEDMS
Ligand information
Ligand IDUCQ
InChIInChI=1S/C9H15N3O2/c1-11(2)8(9(13)14)4-7-5-10-6-12(7)3/h5-6,8H,4H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyCWMBQCIYEIIZOY-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cncc1CC(C(=O)O)N(C)C
CACTVS 3.385CN(C)[C@@H](Cc1cncn1C)C(O)=O
OpenEye OEToolkits 2.0.7Cn1cncc1C[C@@H](C(=O)O)N(C)C
CACTVS 3.385CN(C)[CH](Cc1cncn1C)C(O)=O
FormulaC9 H15 N3 O2
Name(2~{S})-2-(dimethylamino)-3-(3-methylimidazol-4-yl)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8qf6 Chain D Residue 501 [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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PDB8qf6 Catalytic mechanism analysis of sulfoxide synthase via inhibition assay
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H153 Q156 H157 Y385 N414 F415
Binding residue
(residue number reindexed from 1)		H128 Q131 H132 Y349 N378 F379
Annotation score1
External links