Structure of PDB 3kcf Chain A Binding Site BS01

Receptor Information
>3kcf Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVW
RGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDN
GTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEI
VGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDINHR
VGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHE
DYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMR
ECWYANGAARLTALRIKKTLSQLSQQEG
Ligand information
Ligand IDJZO
InChIInChI=1S/C21H20N4O2/c1-24-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(26)25(24)2)15-6-4-5-14(11-15)13-27-3/h4-12H,13H2,1-3H3
InChIKeyOWJLLMXRMBEWIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4nccnc4c3
ACDLabs 11.02O=C3C(=C(c1ccc2nccnc2c1)N(N3C)C)c4cccc(c4)COC
OpenEye OEToolkits 1.7.0CN1C(=C(C(=O)N1C)c2cccc(c2)COC)c3ccc4c(c3)nccn4
FormulaC21 H20 N4 O2
Name4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one
ChEMBLCHEMBL606919
DrugBank
ZINCZINC000044460338
PDB chain3kcf 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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PDB3kcf Pyrazolone based TGFbetaR1 kinase inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I211 A230 K232 L260 S280 Y282 H283 K337 L340 D351
Binding residue
(residue number reindexed from 1)		I41 A60 K62 L90 S110 Y112 H113 K167 L170 D181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.46,Ki=0.035uM
BindingDB: IC50=3690nM,Ki=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) D333 K335 N338 D351 T375
Catalytic site (residue number reindexed from 1) D163 K165 N168 D181 T203
Enzyme Commision number 2.7.11.30: receptor protein serine/threonine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004675 transmembrane receptor protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007178 cell surface receptor protein serine/threonine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kcf, PDBe:3kcf, PDBj:3kcf
PDBsum3kcf
PubMed19914068
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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