Structure of PDB 3p71 Chain T Binding Site BS01

Receptor Information
>3p71 Chain T (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DENDEGVRGTCEDASLCKRFAVSIGYWHDPYIQHFVRLSKERKAPEINRG
YFARVHGVSQLIKAFLRKTECHCQIVNLGAGMDTTFWRLKDEDLLSSKYF
EVDFPMIVTRKLHSIKCKPPLSSPILELHSEDTLQMDGHILDSKRYAVIG
ADLRDLSELEEKLKKCNMNTQLPTLLIAECVLVYMTPEQSANLLKWAANS
FERAMFINYEQVNMGDRFGQIMIENLRRRQCDLAGVETCKSLESQKERLL
SNGWETASAVDMMELYNRLPRAEVSRIESLEFLDEMELLEQLMRHYCLCW
ATKGGNELGLKEITY
Ligand information
Ligand IDAN6
InChIInChI=1S/C16H25N7O5/c1-2-22(4-3-8(17)16(26)27)5-9-11(24)12(25)15(28-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,2-5,17H2,1H3,(H,26,27)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
InChIKeyGAMUFACDOHMHSZ-OPYVMVOTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.352CCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0CC[N@@](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 11.02O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0CCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
FormulaC16 H25 N7 O5
Name5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
ChEMBLCHEMBL1614837
DrugBank
ZINCZINC000064746608
PDB chain3p71 Chain C Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p71 The Structural Basis for Tight Control of PP2A Methylation and Function by LCMT-1.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T29 C30 K37 R73 G98 A99 D122 F123 D171 L172 R173 E198 C199
Binding residue
(residue number reindexed from 1)		T10 C11 K18 R54 G79 A80 D103 F104 D152 L153 R154 E179 C180
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.233: [phosphatase 2A protein]-leucine-carboxy methyltransferase.
Gene Ontology
Molecular Function
GO:0003880 protein C-terminal carboxyl O-methyltransferase activity
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0008276 protein methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0018423 protein C-terminal leucine carboxyl O-methyltransferase activity
Biological Process
GO:0000086 G2/M transition of mitotic cell cycle
GO:0006479 protein methylation
GO:0006481 C-terminal protein methylation
GO:0010906 regulation of glucose metabolic process
GO:0031333 negative regulation of protein-containing complex assembly
GO:0032259 methylation
GO:0036211 protein modification process
GO:0042981 regulation of apoptotic process
GO:0090266 regulation of mitotic cell cycle spindle assembly checkpoint
Cellular Component
GO:0005654 nucleoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3p71, PDBe:3p71, PDBj:3p71
PDBsum3p71
PubMed21292165
UniProtQ9UIC8|LCMT1_HUMAN Leucine carboxyl methyltransferase 1 (Gene Name=LCMT1)

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