Structure of PDB 4idt Chain B Binding Site BS01

Receptor Information
>4idt Chain B (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEYLVHALQGSVSSGQAHSLTSLAKTWAARGSRSREPSPKTEDNEGVLLT
EKLKPVDYEYREEVHWATHQLRLGRGSFGEVHRMEDKQTGFQCAVKKVRL
EVFRAEELMACAGLTSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLVKE
QGCLPEDRALYYLGQALEGLEYLHSRRILHGDVKADNVLLSSDGSHAALC
DFGHAVCLQTGDYIPGTETHMAPEVVLGRSCDAKVDVWSSCCMMLHMLNG
CHPWTQFFRGPLCLKIASEPPPVREIPPSCAPLTAQAIQEGLRKEPIHRV
SAAELGGKVNRALQQVGGLKSPWRGEYKEPRHPPP
Ligand information
Ligand IDT28
InChIInChI=1S/C15H13BrN4/c16-9-4-5-11-10(6-9)13-12(19-11)3-1-2-8-7-18-15(17)20-14(8)13/h4-7,19H,1-3H2,(H2,17,18,20)
InChIKeyMEOWHQIIZUZBTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc3cc4c2c1nc(ncc1CCCc2nc4cc3)N
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)c-3c([nH]2)CCCc4c3nc(nc4)N
CACTVS 3.370Nc1ncc2CCCc3[nH]c4ccc(Br)cc4c3c2n1
FormulaC15 H13 Br N4
Name11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
ChEMBLCHEMBL2334583
DrugBank
ZINCZINC000095592824
PDB chain4idt Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4idt Inhibiting NF-KB-inducing kinase (NIK): Discovery, structure-based design, synthesis, structure activity relationship, and co-crystal structures
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L406 V414 K429 M469 L472 S476 L522 C533 D534
Binding residue
(residue number reindexed from 1)		L73 V81 K96 M136 L139 S143 L189 C200 D201
Annotation score1
Binding affinityMOAD: ic50=0.1uM
BindingDB: IC50=4600nM
Enzymatic activity
Catalytic site (original residue number in PDB) D515 K517 N520 D534 T559
Catalytic site (residue number reindexed from 1) D182 K184 N187 D201 T217
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4idt, PDBe:4idt, PDBj:4idt
PDBsum4idt
PubMed23374866
UniProtQ99558|M3K14_HUMAN Mitogen-activated protein kinase kinase kinase 14 (Gene Name=MAP3K14)

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