Structure of PDB 7q1u Chain A Binding Site BS03

Receptor Information
>7q1u 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 IDHD6
InChIInChI=1S/C37H68N7O16P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-64-22-20-39-28(45)18-19-40-35(48)32(47)37(2,3)24-57-63(54,55)60-62(52,53)56-23-27-31(59-61(49,50)51)30(46)36(58-27)44-26-43-29-33(38)41-25-42-34(29)44/h25-27,30-32,36,46-47H,4-24H2,1-3H3,(H,39,45)(H,40,48)(H,52,53)(H,54,55)(H2,38,41,42)(H2,49,50,51)/t27-,30-,31-,32-,36-/m1/s1
InChIKeyHCCBNDDJPKNSLM-HNOUMJPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.385CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.4CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC37 H68 N7 O16 P3 S
Name[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-(2-hexadecylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000584905606
PDB chain7q1u Chain A Residue 603 [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]
PDB7q1u Structure, mechanism, and inhibition of Hedgehog acyltransferase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F296 V325 M334 W335 R336 H343 I347 Y351 I352 G355 S357 Q358 T371 F372 V375 H379 W388 L439 N443 F446 Y479
Binding residue
(residue number reindexed from 1)		F288 V317 M326 W327 R328 H335 I339 Y343 I344 G347 S349 Q350 T363 F364 V367 H371 W380 L431 N435 F438 Y471
Annotation score3
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7q1u, PDBe:7q1u, PDBj:7q1u
PDBsum7q1u
PubMed34890564
UniProtQ5VTY9|HHAT_HUMAN Protein-cysteine N-palmitoyltransferase HHAT (Gene Name=HHAT)

[Back to BioLiP]