Structure of PDB 3zw3 Chain A Binding Site BS01

Receptor Information
>3zw3 Chain A (length=831) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMAKDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVL
DTPPDPALDEVRKEECDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQ
RRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLID
HRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIAR
AEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFS
SVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIA
VQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHF
LFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQK
VTLDIKSLSSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEK
CKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRI
MESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTG
AFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHND
NIMITETGNLFHIDFGHILGNYRVPFVLTPDFLFVMGTSGKKTSPHFQKF
QDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGK
NEEDAKKYFLDQIEVCRDKGWTVQFNWFLHL
Ligand information
Ligand IDZW3
InChIInChI=1S/C13H10N4O3S/c1-7(18)14-10-6-17-5-8(2-3-11(17)15-10)4-9-12(19)16-13(20)21-9/h2-6H,1H3,(H,14,18)(H,16,19,20)/b9-4-
InChIKeyCCECKHDWHUIQQG-WTKPLQERSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cn2cc(ccc2n1)C=C3SC(=O)NC3=O
CACTVS 3.385CC(=O)Nc1cn2cc(ccc2n1)\C=C3/SC(=O)NC3=O
OpenEye OEToolkits 1.9.2CC(=O)Nc1cn2cc(ccc2n1)C=C3C(=O)NC(=O)S3
OpenEye OEToolkits 1.9.2CC(=O)Nc1cn2cc(ccc2n1)/C=C\3/C(=O)NC(=O)S3
ACDLabs 12.01O=C1C(\SC(=O)N1)=C\c3ccc2nc(NC(=O)C)cn2c3
FormulaC13 H10 N4 O3 S
NameN-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide
ChEMBLCHEMBL1914475
DrugBank
ZINCZINC000073162622
PDB chain3zw3 Chain A Residue 2191 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zw3 Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W812 K833 I879 V882 A885 M953 I963 D964
Binding residue
(residue number reindexed from 1)		W562 K583 I629 V632 A635 M703 I713 D714
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.47,IC50=34nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3zw3, PDBe:3zw3, PDBj:3zw3
PDBsum3zw3
PubMed21925880
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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