Structure of PDB 6p29 Chain B Binding Site BS01

Receptor Information
>6p29 Chain B (length=129) Species: 43657 (Pseudoalteromonas luteoviolacea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEFNNTIPELVCRDIDSSLSFYTQKLGFKVLFEREEQGFFFLYKNDIQLM
LQQLGETAWMSHSNDTPFGNGMNIAFKVESLDDLDCSTSEDIFLETETIE
YRVLDGVASVNQVIFRDPDGYLIRFVEQV
Ligand information
Ligand IDNQ7
InChIInChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1
InChIKeyJMQXZRUQJGJVSC-HQJQHLMTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1c[nH]c2c1cccc2)[C@H]3C(=O)N=C(O3)N
CACTVS 3.385C[CH]([CH]1OC(=NC1=O)N)c2c[nH]c3ccccc23
ACDLabs 12.01c2cccc3ncc(C(C)C1C(=O)N=C(O1)N)c23
CACTVS 3.385C[C@@H]([C@@H]1OC(=NC1=O)N)c2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.7CC(c1c[nH]c2c1cccc2)C3C(=O)N=C(O3)N
FormulaC13 H13 N3 O2
Name(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one
ChEMBL
DrugBank
ZINC
PDB chain6p29 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p29 Convergent biosynthetic transformations to a bacterial specialized metabolite.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K77 Y102 R125 V127 Q129
Binding residue
(residue number reindexed from 1)		K77 Y101 R124 V126 Q128
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links