Structure of PDB 4idv Chain A Binding Site BS01

Receptor Information
>4idv Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSVEEYLVHALQGSVSSGQAHSLTSLAKTWAARTEDNEGVLLTEKLKPVD
YEYREEVHWATHQLRLGRGSFGEVHRMEDKQTGFQCAVKKVRLEVFRAEE
LMACAGLTSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLVKEQGCLPED
RALYYLGQALEGLEYLHSRRILHGDVKADNVLLSSDGSHAALCDFGHAVC
LQPDGLGKSLLTGDYIPGTETHMAPEVVLGRSCDAKVDVWSSCCMMLHML
NGCHPWTQFFRGPLCLKIASEPPPVREIPPSCAPLTAQAIQEGLRKEPIH
RVSAAELGGKVNRALQQVGGLKSPWRGEYKEPRHP
Ligand information
Ligand ID13V
InChIInChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)
InChIKeyZZIZLABGKZWVAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O
ACDLabs 12.01O(C)CCOc3cnc(nc3c2c1cc(C#CC(O)(C)C)ccc1nc2)N
OpenEye OEToolkits 1.7.6CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O
FormulaC20 H22 N4 O3
Name4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol
ChEMBLCHEMBL2334589
DrugBank
ZINCZINC000095589262
PDB chain4idv Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4idv Inhibiting NF-KB-inducing kinase (NIK): Discovery, structure-based design, synthesis, structure activity relationship, and co-crystal structures
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R408 V414 E440 I467 M469 E470 L472 G475 S476 Q479 L522 C533 D534 F535
Binding residue
(residue number reindexed from 1)		R68 V74 E100 I127 M129 E130 L132 G135 S136 Q139 L182 C193 D194 F195
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,IC50=0.04uM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D515 K517 N520 D534 L551 T559
Catalytic site (residue number reindexed from 1) D175 K177 N180 D194 L211 T219
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4idv, PDBe:4idv, PDBj:4idv
PDBsum4idv
PubMed23374866
UniProtQ99558|M3K14_HUMAN Mitogen-activated protein kinase kinase kinase 14 (Gene Name=MAP3K14)

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