Structure of PDB 7ko6 Chain A Binding Site BS03

Receptor Information
>7ko6 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 IDWUD
InChIInChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
InChIKeyVDJHFHXMUKFKET-WDUFCVPESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C)C
CACTVS 3.385CC=C(C)C(=O)O[CH]1C(=C[C]23[CH](C)C[CH]4[CH]([CH](C=C(CO)[CH](O)[C]12O)C3=O)C4(C)C)C
ACDLabs 12.01C[C@H]=C(C(=O)OC3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C=C3C)=O)O)C
OpenEye OEToolkits 2.0.7C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
OpenEye OEToolkits 2.0.7CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
FormulaC25 H34 O6
Nameingenol-3-angelate;
ingenol mebutate;
(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate
ChEMBLCHEMBL1863513
DrugBank
ZINCZINC000100037855
PDB chain7ko6 Chain A Residue 303 [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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PDB7ko6 Structural anatomy of Protein Kinase C C1 domain interactions with diacylglycerol and other agonists.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y238 M239 S240 P241 T242 L251 W252 G253
Binding residue
(residue number reindexed from 1)		Y10 M11 S12 P13 T14 L23 W24 G25
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.13: protein kinase C.
External links
PDB RCSB:7ko6, PDBe:7ko6, PDBj:7ko6
PDBsum7ko6
PubMed35577811
UniProtP09215|KPCD_RAT Protein kinase C delta type (Gene Name=Prkcd)

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