Structure of PDB 3c4e Chain B Binding Site BS01

Receptor Information
>3c4e Chain B (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPN
GTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDF
ITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGEL
KLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILL
YDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFE
EIQNHPWMQDVLLPQETAEIHLH
Ligand information
Ligand IDC4E
InChIInChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)
InChIKeyCQFGXDQUQWRXLE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2c[nH]c3c2cccn3
CACTVS 3.341[nH]1cc(Nc2ccccc2)c3cccnc13
ACDLabs 10.04n1cccc2c1ncc2Nc3ccccc3
FormulaC13 H11 N3
NameN-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
ChEMBLCHEMBL1231605
DrugBankDB07524
ZINCZINC000024971313
PDB chain3c4e Chain B Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c4e Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L44 F49 A65 K67 L174 I185 D186
Binding residue
(residue number reindexed from 1)		L12 F17 A33 K35 L142 I153 D154
Annotation score1
Binding affinityMOAD: ic50~100uM
Enzymatic activity
Catalytic site (original residue number in PDB) D167 K169 N172 D186 L193 T204
Catalytic site (residue number reindexed from 1) D135 K137 N140 D154 L161 T172
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0043066 negative regulation of apoptotic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3c4e, PDBe:3c4e, PDBj:3c4e
PDBsum3c4e
PubMed18287029
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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