Structure of PDB 5kjw Chain B Binding Site BS01

Receptor Information
>5kjw Chain B (length=419) Species: 4142 (Coleus scutellarioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIHVRDSTLVRPSAATPAVSLWNSNVDLVVPNFHTPSVYFYRPSGADNF
FDTAVMKAALGRALVSFYPMAGRLKRDEDGRVEIDCNAEGVLFVEAESDG
TVDDYGDFAPSLELRRLIPAVDYSQGISAYPLLVLQVTFFKCGGVSLGVG
MQHHAADGFSGLHFINTWSDMARGLDITLPPFIDRTLLSARDPPQPQFKH
VEYQPPPAMKTYEPAETVVSIFKLTKDQLTTLKAKTYSSYEMLSGHVWRC
TCLARGLPEEQETKLYIATDGRSRLQPQLPPGYFGNVIFTATPLAVAGDL
GSKPVWYAASKIHDALARMDNDYLRSALDFLELQPDLKALVRGAHTFRCP
NLGITSWVRLPIHDADFGWGRPIFMGPGGIAYEGLSFVLPSPTNDGSLSV
AISLQAEHMKLFEKLLYQI
Ligand information
Ligand ID53C
InChIInChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3
InChIKeyLUJMEECXHPYQOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)c1cccc(c1)O
CACTVS 3.385CC(=O)c1cccc(O)c1
ACDLabs 12.01CC(=O)c1cc(ccc1)O
FormulaC8 H8 O2
Name1-(3-hydroxyphenyl)ethanone
ChEMBLCHEMBL404719
DrugBank
ZINCZINC000000157435
PDB chain5kjw Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5kjw Dynamic Conformational States Dictate Selectivity toward the Native Substrate in a Substrate-Permissive Acyltransferase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y274 G361 I362 T363 L393
Binding residue
(residue number reindexed from 1)		Y266 G353 I354 T355 L385
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.133: shikimate O-hydroxycinnamoyltransferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0047172 shikimate O-hydroxycinnamoyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5kjw, PDBe:5kjw, PDBj:5kjw
PDBsum5kjw
PubMed27805809
UniProtE8ZAP2

[Back to BioLiP]