Structure of PDB 4bhn Chain A Binding Site BS01

Receptor Information
>4bhn Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPEPLHEEI
ALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDN
EQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTS
KRLEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYEL
GEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLV
DEFLKV
Ligand information
Ligand IDBH9
InChIInChI=1S/C21H21N5O/c1-21(2,3)17-7-4-14(5-8-17)20(27)25-18-13-26-12-15(6-9-19(26)24-18)16-10-22-23-11-16/h4-13H,1-3H3,(H,22,23)(H,25,27)
InChIKeyXBKNNPZVSZKDRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c[nH]nc4
ACDLabs 12.01O=C(c1ccc(cc1)C(C)(C)C)Nc4nc3n(cc(c2cnnc2)cc3)c4
FormulaC21 H21 N5 O
Name4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
ChEMBLCHEMBL3330167
DrugBank
ZINCZINC000095920972
PDB chain4bhn 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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PDB4bhn Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L686 V694 A707 K709 M754 Q756 V757 G759 G760 L810
Binding residue
(residue number reindexed from 1)		L17 V25 A38 K40 M78 Q80 V81 G83 G84 L134
Annotation score1
Binding affinityMOAD: ic50=13nM
PDBbind-CN: -logKd/Ki=8.20,IC50=6.31nM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D127 K129 D131 N132 D146 T158
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4bhn, PDBe:4bhn, PDBj:4bhn
PDBsum4bhn
PubMed23776076
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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