Structure of PDB 7q6z Chain A Binding Site BS03

Receptor Information
>7q6z Chain A (length=485) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLPRWELALYLLASLGFHFYSFYEVYKVSREHEEELDQEFELETDTLFGG
LKKDATDFEWSFWMEWGKQWLVWLLLGHMVVSQMATLLARKHRPWILMLY
GMWACWCVLGTPGVAMVLLHTTISFCVAQFRSQLLTWLCSLLLLSTLRLQ
GVEEVKRRWYKTENEYYLLQFTLTVRCLYYTNFSLELCTSYSFPWMLAYV
FYYPVLHNGPILSFSEFIKQMQQQEHDSLKASLCVLALGLGRLLCWWWLA
ELMAHLMYMHAIYSSIPLLETVSCWTLGGLALAQVLFFYVKYLVLFGVPA
LLMRLDGLTPPALPRCVSTMFSFTGMWRYFDVGLHNFLIRYVYIPVGGSQ
HGLLGTLFSTAMTFAFVSYWHGGYDYLWCWAALNWLGVTVENGVRRLVET
PCIQDSLARYFSPQARRRFHAALASCSTSMLILSNLVFLGGNEVGKTYWN
RIFIQGWPWVTLSVLGFLYCYSHVGIAWAQTYATD
Ligand information
Ligand ID9V3
InChIInChI=1S/C19H25N3OS/c1-13(2)11-20-12-18(23)22-9-7-17-15(8-10-24-17)19(22)16-6-4-5-14(3)21-16/h4-6,8,10,13,19-20H,7,9,11-12H2,1-3H3/t19-/m1/s1
InChIKeyOVUGAMKQXDOHDJ-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CNCC(=O)N1CCc2sccc2[CH]1c3cccc(C)n3
OpenEye OEToolkits 2.0.7Cc1cccc(n1)[C@H]2c3ccsc3CCN2C(=O)CNCC(C)C
OpenEye OEToolkits 2.0.7Cc1cccc(n1)C2c3ccsc3CCN2C(=O)CNCC(C)C
CACTVS 3.385CC(C)CNCC(=O)N1CCc2sccc2[C@@H]1c3cccc(C)n3
FormulaC19 H25 N3 O S
Name2-(2-methylpropylamino)-1-[(4R)-4-(6-methylpyridin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
ChEMBL
DrugBank
ZINC
PDB chain7q6z Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q6z Structure, mechanism, and inhibition of Hedgehog acyltransferase.
Resolution3.59 Å
Binding residue
(original residue number in PDB)		V293 Y300 M334 W335 F338 N392 N443 F446
Binding residue
(residue number reindexed from 1)		V285 Y292 M326 W327 F330 N384 N435 F438
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0008374 O-acyltransferase activity
GO:0016409 palmitoyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0007224 smoothened signaling pathway
GO:0018009 N-terminal peptidyl-L-cysteine N-palmitoylation
Cellular Component
GO:0000139 Golgi membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7q6z, PDBe:7q6z, PDBj:7q6z
PDBsum7q6z
PubMed34890564
UniProtQ5VTY9|HHAT_HUMAN Protein-cysteine N-palmitoyltransferase HHAT (Gene Name=HHAT)

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