Structure of PDB 7q1u Chain A Binding Site BS02

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain7q1u Chain A Residue 602 [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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PDB7q1u Structure, mechanism, and inhibition of Hedgehog acyltransferase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H18 F22 R250 W254 L257 L294 Y297 C324 S326 T327 W486
Binding residue
(residue number reindexed from 1)		H18 F22 R242 W246 L249 L286 Y289 C316 S318 T319 W478
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:7q1u, PDBe:7q1u, PDBj:7q1u
PDBsum7q1u
PubMed34890564
UniProtQ5VTY9|HHAT_HUMAN Protein-cysteine N-palmitoyltransferase HHAT (Gene Name=HHAT)

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