Structure of PDB 7knj Chain A Binding Site BS05

Receptor Information
>7knj Chain A (length=52) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPHRFKVYNYMSPTFCDHCGSLLWGLVKQGLKCEDCGMNVHHKCREKVAN
LC
Ligand information
Ligand IDWTS
InChIInChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
InChIKeyBQJRUJTZSGYBEZ-YVQNUNKESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C
OpenEye OEToolkits 2.0.7CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C
CACTVS 3.385CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC
ACDLabs 12.01CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)OC(=O)CCC)OC(CCC)=O)C)(C4=O)O
CACTVS 3.385CCCC(=O)O[CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CCC
FormulaC28 H40 O8
NamePhorbol 12,13-dibutyrate;
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
ChEMBLCHEMBL27768
DrugBank
ZINCZINC000004096162
PDB chain7knj Chain A Residue 305 [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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PDB7knj Structural anatomy of Protein Kinase C C1 domain interactions with diacylglycerol and other agonists.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		M239 S240 P241 T242 L250 L251 W252 G253 L254 Q257
Binding residue
(residue number reindexed from 1)		M11 S12 P13 T14 L22 L23 W24 G25 L26 Q29
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.13: protein kinase C.
External links
PDB RCSB:7knj, PDBe:7knj, PDBj:7knj
PDBsum7knj
PubMed35577811
UniProtP09215|KPCD_RAT Protein kinase C delta type (Gene Name=Prkcd)

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