Structure of PDB 5anl Chain A Binding Site BS01

Receptor Information
>5anl Chain A (length=543) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKPNAATRDQLNIIVSYPPTKQLTYEEQDLVWKFRYYLTNQEKALTKFLK
CVNWDLPQEAKQALELLGKWKPMDVEDSLELLSSHYTNPTVRRYAVARLR
QADDEDLLMYLLQLVQALKYENFDDIKNGLEEIDSSQIITSPLPLEQDLC
TFLISRACKNSTLANYLYWYVIVECEDQDTQQRDPKTHEMYLNVMRRFSQ
ALLKGDKSVRVMRSLLAAQQTFVDRLVHLMKAVQRESGNRKKKNERLQAL
LGDNEKMNLSDVELIPLPLEPQVKIRGIIPETATLFKSALMPAQLFFKTE
DGGKYPVIFKHGDDLRQDQLILQIISLMDKLLRKENLDLKLTPYKVLATS
TKHGFMQFIQSVPVAEVLDTEGSIQNFFRKYAPSENGPNGISAEVMDTYV
KSCAGYCVITYILGVGDRHLDNLLLTKTGKLFHIDFGYILGRDPKPLPPP
MKLNKEMVEGMGGTQSEQYQEFRKQCYTAFLHLRRYSNLILNLFSLMVDA
NIPDIALEPDKTVKKVQDKFRLDLSDEEAVHYMQSLIDESVHA
Ligand information
Ligand IDRBQ
InChIInChI=1S/C17H25F3N4O3/c1-12(2)27-10-7-23-13(17(18,19)20)3-4-24-15(25)11-14(21-16(23)24)22-5-8-26-9-6-22/h11-13H,3-10H2,1-2H3/t13-/m0/s1
InChIKeyMYULDSNSZNSXKG-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)OCCN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
ACDLabs 12.01FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CCOC(C)C
OpenEye OEToolkits 1.7.6CC(C)OCCN1C(CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F
CACTVS 3.385CC(C)OCCN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)OCCN1[C@@H](CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F
FormulaC17 H25 F3 N4 O3
Name(8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
ChEMBLCHEMBL4470174
DrugBank
ZINCZINC000200661443
PDB chain5anl Chain A Residue 1870 [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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PDB5anl Automated Harvesting and Processing of Protein Crystals Through Laser Photoablation.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F612 P618 I634 Y670 M682 Q683 F684 I685 I760 D761
Binding residue
(residue number reindexed from 1)		F286 P292 I308 Y344 M356 Q357 F358 I359 I434 D435
Annotation score1
Binding affinityBindingDB: IC50=7.0nM
Enzymatic activity
Enzyme Commision number 2.7.1.137: phosphatidylinositol 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5anl, PDBe:5anl, PDBj:5anl
PDBsum5anl
PubMed27050125
UniProtQ8NEB9|PK3C3_HUMAN Phosphatidylinositol 3-kinase catalytic subunit type 3 (Gene Name=PIK3C3)

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