Structure of PDB 7mhz Chain A Binding Site BS03

Receptor Information
>7mhz Chain A (length=491) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLPRWELALYLLASLGFHFYSFYEVYKVSREHEEELDQEFELETDTLFGG
LKKDATDFEWSFWMEWGKQWLVWLLLGHMVVSQMATLLARKHRPWILMLY
GMWACWCVLGTPGVAMVLLHTTISFCVAQFRSQLLTWLCSLLLLSTLRLQ
GVEEVKRRWYKTENEYYLLQFTLTVRCLYYTSFSLELCWQQLPAASTSYS
FPWMLAYVFYYPVLHNGPILSFSEFIKQMQQQEHDSLKASLCVLALGLGR
LLCWWWLAELMAHLMYMHAIYSSIPLLETVSCWTLGGLALAQVLFFYVKY
LVLFGVPALLMRLDGLTPPALPRCVSTMFSFTGMWRYFDVGLHNFLIRYV
YIPVGGSQHGLLGTLFSTAMTFAFVSYWHGGYDYLWCWAALNWLGVTVEN
GVRRLVETPCIQDSLARYFSPQARRRFHAALASCSTSMLILSNLVFLGGN
EVGKTYWNRIFIQGWPWVTLSVLGFLYCYSHVGIAWAQTYA
Ligand information
Ligand IDPKZ
InChIInChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1
InChIKeyMNBKLUUYKPBKDU-BBECNAHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCC(=O)SCCNC(=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 3.385CCCCCCCCCCCCCCCC(=O)SCCNC(=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
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)SCCNC(=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
ACDLabs 12.01C(CC(SCCNC(CCNC(C(C(C)(COP(OP(OCC3C(C(C(n2c1ncnc(c1nc2)N)O3)O)OP(O)(O)=O)(=O)O)(O)=O)C)O)=O)=O)=O)CCCCCCCCCCCCC
FormulaC37 H66 N7 O17 P3 S
NamePalmitoyl-CoA
ChEMBL
DrugBank
ZINC
PDB chain7mhz Chain A Residue 502 [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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PDB7mhz Substrate and product complexes reveal mechanisms of Hedgehog acylation by HHAT.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		C387 E399 V402 F419 R424 F427 H428 L431 S435 M438
Binding residue
(residue number reindexed from 1)		C387 E399 V402 F419 R424 F427 H428 L431 S435 M438
Annotation score4
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:7mhz, PDBe:7mhz, PDBj:7mhz
PDBsum7mhz
PubMed34112694
UniProtQ5VTY9|HHAT_HUMAN Protein-cysteine N-palmitoyltransferase HHAT (Gene Name=HHAT)

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