Structure of PDB 6gvf Chain A Binding Site BS01

Receptor Information
>6gvf Chain A (length=910) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDL
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQK
YTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCG
CDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPS
YSRRTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCD
NVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEH
CPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKE
TPCLELEFDWFSSVVKFPDMSVIEEHANWSVSYSHAGLSNRLARDNELRE
NDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWN
SRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTD
DKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEM
HNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKD
ETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSA
KRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQ
NQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCNSHTLHQWLKDKN
KGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFG
HFLDHKKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAI
RQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMK
QMNDAHHGGW
Ligand information
Ligand IDFE5
InChIInChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
InChIKeyGYLDXIAOMVERTK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(ncn2)N
CACTVS 3.385CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)ncnc14
FormulaC15 H15 N7 O
Name5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
ChEMBLCHEMBL3545097
DrugBankDB11836
ZINCZINC000073069271
PDB chain6gvf Chain A Residue 1101 [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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PDB6gvf Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D810 Y836 I848 E849 V850 V851 M922 D933
Binding residue
(residue number reindexed from 1)		D685 Y711 I723 E724 V725 V726 M787 D798
Annotation score1
Binding affinityMOAD: Ki=28nM
PDBbind-CN: -logKd/Ki=7.55,Ki=28nM
BindingDB: Kd=15nM,Ki=28nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6gvf, PDBe:6gvf, PDBj:6gvf
PDBsum6gvf
PubMed31749911
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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