Structure of PDB 7khm Chain B Binding Site BS01

Receptor Information
>7khm Chain B (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CQRVVGWVPVLFITFVVVWSYYAYVVELCVFTIFGNEENGKTVVYLVAFH
LFFVMFVWSYWMTIFTSPASPSKEFYLSNSEKERYEKEFSQERQQEILRR
AARALPIYTTSASKTIRYCEKCQLIKPDRAHHCSACDSCILKMDHHSPWV
NNCVGFSNYKFFLLFLLYSLLYCLFVAATVLEYFIKFWTNELTDTRAKFH
VLFLFFVSAMFFISVLSLFSYHCWLVGKNRTTIESFRAPTFSYGPDGNGF
SLGCSKNWRQVFGDEKKYWLLPIFSSLGDGCSFPTRL
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 chain7khm Chain A Residue 403 [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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PDB7khm Bivalent recognition of fatty acyl-CoA by a human integral membrane palmitoyltransferase.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		W233 R239
Binding residue
(residue number reindexed from 1)		W224 R230
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.225: protein S-acyltransferase.
Gene Ontology
Molecular Function
GO:0016409 palmitoyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7khm, PDBe:7khm, PDBj:7khm
PDBsum7khm
PubMed35140179
UniProtQ5W0Z9|ZDH20_HUMAN Palmitoyltransferase ZDHHC20 (Gene Name=ZDHHC20)

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