Structure of PDB 5g55 Chain A Binding Site BS01

Receptor Information
>5g55 Chain A (length=847) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMRDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLD
TPPDPALDEVRKEEWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHG
QQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCQLLYY
VNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILL
DNYCHRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKA
YPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDE
NVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRN
KRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQV
IEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYD
PGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDL
RQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTI
AKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVA
TFVLGIGDRHNDNIMITETGNLFHIDFGHILGNERVPFVLTPDFLFVMGT
SGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKED
IEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGI
Ligand information
Ligand ID3QH
InChIInChI=1S/C20H18N4O/c1-12-3-6-15(7-4-12)13(2)24-19-16-9-14(10-21)5-8-18(16)23-11-17(19)20(22)25/h3-9,11,13H,1-2H3,(H2,22,25)(H,23,24)/t13-/m1/s1
InChIKeySTFKVULAQFVZBR-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C(C)Nc2c3cc(ccc3ncc2C(=O)N)C#N
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)[C@@H](C)Nc2c3cc(ccc3ncc2C(=O)N)C#N
CACTVS 3.385C[CH](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3
FormulaC20 H18 N4 O
Name6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide
ChEMBLCHEMBL4561314
DrugBank
ZINCZINC000584904638
PDB chain5g55 Chain A Residue 2095 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g55 Discovery of Novel 3-Quinoline Carboxamides as Potent, Selective and Orally Bioavailable Inhibitors of Ataxia Telangiectasia Mutated (Atm) Kinase.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		M804 P810 W812 I831 Y867 E880 I881 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M566 P572 W574 I593 Y629 E642 I643 M715 I725 D726
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.
2.7.1.154: phosphatidylinositol-4-phosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5g55, PDBe:5g55, PDBj:5g55
PDBsum5g55
PubMed27259031
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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