Structure of PDB 3csf Chain A Binding Site BS01

Receptor Information
>3csf Chain A (length=839) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLD
TPPDPALDEVRKECDRKFRVKIRGIDIPVLPTDLTVFVEANIQHGQQVLC
QRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKQLLYYVNL
LLIDHRFLLRRGEYVLHMWQISFNADKLTSATNPDKENSMSISILLDNHP
IALPKVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPK
AYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSD
ENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLR
NKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQ
VIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPY
DPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDD
LRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATT
IAKIQQSTVGNTGFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVA
TFVLGIGDRHNDNIMITETGNLFHIDFGHLGERVPFVLTPDFLFVMGTSG
KKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIE
YIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFL
Ligand information
Ligand IDDW2
InChIInChI=1S/C17H9N3O3.C5H5.CO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-4-5-3-1;1-2;/h1-6H,(H3,18,19,20,21,22,23);1-5H;;/q;;;+1/p-1
InChIKeyKERGYDCAYYYADM-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#O)C(=O)NC4=O
CACTVS 3.385Oc1ccc2n([Ru]C3C=CC=C3)c4c5ncccc5c6C(=O)NC(=O)c6c4c2c1.[C-]#[O+]
FormulaC23 H13 N3 O4 Ru
NameRU-PYRIDOCARBAZOLE-2
ChEMBL
DrugBank
ZINC
PDB chain3csf Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3csf Structure-based design of an organoruthenium phosphatidyl-inositol-3-kinase inhibitor reveals a switch governing lipid kinase potency and selectivity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W812 V882 K883 D884 A885 T887 K890 M953 I963
Binding residue
(residue number reindexed from 1)		W575 V645 K646 D647 A648 T650 K653 M715 I725
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3csf, PDBe:3csf, PDBj:3csf
PDBsum3csf
PubMed18484710
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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