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Structure of PDB 5li9 Chain A Binding Site BS01

Receptor Information

>5li9 Chain A (length=331) Species: 9606 (Homo sapiens)

FSLGLQDFDLLRVIGRGSYAKVLLVRLKKTDRIYAMKVVKKELVNDDEDI
DWVQTEKHVFEQASNHPFLVGLHSCFQTESRLFFVIEYVNGGDLMFHMQR
QRKLPEEHARFYSAEISLALNYLHERGIIYRDLKLDNVLLDSEGHIKLTD
YGMCKEGLRPGDTTSTFCGTPNYIAPEILRGEDYGFSVDWWALGVLMFEM
MAGRSPFTEDYLFQVILEKQIRIPRSLSVKAASVLKSFLNKDPKERLGCH
PQTGFADIQGHPFFRNVDWDMMEQKQVVPPFKPNISGEFGLDNFDSQFTN
EPVQLTPDDDDIVRKIDQSEFEGFEYINPLL

Ligand information

• Ligand ID: ACP
• InChI: InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
• InChIKey: UFZTZBNSLXELAL-IOSLPCCCSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
• Formula: C11 H18 N5 O12 P3
• Name: PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
  ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
• ChEMBL: CHEMBL133463
• DrugBank: DB03909
• ZINC: ZINC000008295124
• PDB chain: 5li9 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5li9 aPKC Inhibition by Par3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization.
• Resolution: 1.79 Å
• Binding residue (original residue number in PDB): I260 R262 G263 S264 Y265 A266 V268 A281 K283 I332 E333 V335 D396
• Binding residue (residue number reindexed from 1): I14 R16 G17 S18 Y19 A20 V22 A35 K37 I86 E87 V89 D150
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): D378 K380 N383 D396 T416
• Catalytic site (residue number reindexed from 1): D132 K134 N137 D150 T170
• Enzyme Commision number: 2.7.11.13: protein kinase C.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0004674 protein serine/threonine kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation
• GO:0007163 establishment or maintenance of cell polarity

External links

• PDB: RCSB:5li9, PDBe:5li9, PDBj:5li9
• PDBsum: 5li9
• PubMed: 27554858
• UniProt: P41743|KPCI_HUMAN Protein kinase C iota type (Gene Name=PRKCI)

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