Structure of PDB 3vw6 Chain A Binding Site BS01

Receptor Information
>3vw6 Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPEQPLHEEI
ALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDN
EQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTS
KRLTFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYEL
GEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLV
DEFLK
Ligand information
Ligand IDIM6
InChIInChI=1S/C21H21N5O/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-18-13-26-12-17(8-9-19(26)23-18)25-11-10-22-14-25/h4-14H,1-3H3,(H,24,27)
InChIKeySMJAMOAYGIVKRI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(cc1)C(C)(C)C)Nc2nc3ccc(cn3c2)n4ccnc4
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)n4ccnc4
FormulaC21 H21 N5 O
Name4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
ChEMBLCHEMBL1642655
DrugBank
ZINCZINC000043193842
PDB chain3vw6 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vw6 Design and biological evaluation of imidazo[1,2-a]pyridines as novel and potent ASK1 inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L686 V694 K709 Q756 V757 G759 G760 L810 S821
Binding residue
(residue number reindexed from 1)		L16 V24 K39 Q80 V81 G83 G84 L134 S145
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=14nM
BindingDB: IC50=14nM
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:3vw6, PDBe:3vw6, PDBj:3vw6
PDBsum3vw6
PubMed23147077
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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