Structure of PDB 7khm Chain A Binding Site BS03

Receptor Information
>7khm Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WRCCQRVVGWVPVLFITFVVVWSYYAYVVELCVFTIFGNEENGKTVVYLV
AFHLFFVMFVWSYWMTIFTSPASPSKEFYLSNSEKERYEKEFSQERQQEI
LRRAARALPIYTTSASKTIRYCEKCQLIKPDRAHHCSACDSCILKMDHHS
PWVNNCVGFSNYKFFLLFLLYSLLYCLFVAATVLEYFIKFWTNELTDTRA
KFHVLFLFFVSAMFFISVLSLFSYHCWLVGKNRTTIESFRAPTFSYGPDG
NGFSLGCSKNWRQVFGDEKKYWLLPIFSSLGDGCSFPTRL
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)		K135 H140 H141 C142 S143 H154 W158 C182 F220 I242 F245
Binding residue
(residue number reindexed from 1)		K129 H134 H135 C136 S137 H148 W152 C176 F214 I236 F239
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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