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Structure of PDB 2chz Chain A Binding Site BS01

Receptor Information

>2chz Chain A (length=839) Species: 9606 (Homo sapiens)

SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMAKDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVL
DTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQ
QVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVN
LLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDN
HPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAY
PKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDEN
VRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNK
RIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVI
EMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDP
GLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLR
QDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIA
KIQQSTVGNTGFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATF
VLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTS
PHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRD
ALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL

Ligand information

• Ligand ID: 093
• InChI: InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
• InChIKey: JFVNFXCESCXMBC-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O)(=O)NCCO)C
  OpenEye OEToolkits 1.5.0: CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl
  CACTVS 3.341: CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C
• Formula: C14 H16 Cl N3 O4 S2
• Name: N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE;
  PIK-93;
  N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE
• ChEMBL: CHEMBL1229535
• DrugBank: DB06836
• ZINC: ZINC000003817546
• PDB chain: 2chz Chain A Residue 2093

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2chz A Pharmacological Map of the Pi3-K Family Defines a Role for P110Alpha in Signaling
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): W812 I831 Y867 I879 V882 M953 I963 D964 L1092
• Binding residue (residue number reindexed from 1): W573 I592 Y628 I640 V643 M713 I723 D724 L839
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.80,IC50=16nM
  BindingDB: IC50=16nM,Ki=7.0nM

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

External links

• PDB: RCSB:2chz, PDBe:2chz, PDBj:2chz
• PDBsum: 2chz
• PubMed: 16647110
• UniProt: P48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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