Structure of PDB 7mlk Chain A Binding Site BS01

Receptor Information
>7mlk Chain A (length=888) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDL
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQK
YTLKINHDCVPEQVIAEAIRKKTRSMLYQGKYILKVCGCDEYFLEKYPLS
QYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRKSLWVINSA
LRIKILCATYVNVNDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWL
NYDIYIPDLPRAARLCLSICSVKEEHCPLAWGNINLFDYTDTLVSGKMAL
NLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIE
EHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEI
TEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPI
KPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQ
YLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCR
ACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPD
FMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELL
FQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGD
CVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAA
IDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDRVPF
VLTQDFLIVISKGTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGS
GMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDA
Ligand information
Ligand IDZHY
InChIInChI=1S/C20H20N4O4/c1-26-16-8-14(9-17(27-2)19(16)28-3)23-18-11-22-10-15(24-18)12-4-6-13(7-5-12)20(21)25/h4-11H,1-3H3,(H2,21,25)(H,23,24)
InChIKeyLZLKDDDQYGMZTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)Nc2cncc(n2)c3ccc(cc3)C(=O)N
CACTVS 3.385COc1cc(Nc2cncc(n2)c3ccc(cc3)C(N)=O)cc(OC)c1OC
ACDLabs 12.01NC(=O)c1ccc(cc1)c1cncc(Nc2cc(OC)c(OC)c(OC)c2)n1
FormulaC20 H20 N4 O4
Name4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide
ChEMBLCHEMBL484307
DrugBank
ZINCZINC000038267733
PDB chain7mlk 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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PDB7mlk Discovery of 2,6-disubstituted pyrazines as potent PI4K inhibitors with antimalarial activity
Resolution2.91 Å
Binding residue
(original residue number in PDB)		S774 W780 K802 Y836 I848 V851 Q859 I932 D933
Binding residue
(residue number reindexed from 1)		S631 W637 K659 Y693 I705 V708 Q716 I789 D790
Annotation score1
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
View graph for
Biological Process
External links
PDB RCSB:7mlk, PDBe:7mlk, PDBj:7mlk
PDBsum7mlk
PubMed
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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