Structure of PDB 6z1t Chain BBB Binding Site BS01

Receptor Information
>6z1t Chain BBB (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVEEYLVHALQGSVSSGQAHSLTSLAKTWAARGSRSREPSPKTEDNEGVL
LTEKLKPVDYEYREEVHWATHQLRLGRGSFGEVHRMEDKQTGFQCAVKKV
RLEVFRAEELMACAGLTSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLV
KEQGCLPEDRALYYLGQALEGLEYLHSRRILHGDVKADNVLLSSDGSHAA
LCDFGHAVCLDYIPGTETHMAPEVVLGRSCDAKVDVWSSCCMMLHMLNGC
HPWTQFFRGPLCLKIASEPPPVREIPPSCAPLTAQAIQEGLRKEPIHRVS
AAELGGKVNRALQQVGGLKSPWRGEYKEPRHPPP
Ligand information
Ligand IDQ55
InChIInChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1
InChIKeyPTVSCHCHSJTBBB-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](C)(CO)c4c3
OpenEye OEToolkits 2.0.7CC1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO
OpenEye OEToolkits 2.0.7C[C@]1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO
CACTVS 3.385COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3
FormulaC21 H20 N6 O2
Name4S/3694;
(3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain6z1t Chain BBB Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6z1t FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma
Resolution2.31 Å
Binding residue
(original residue number in PDB)		L406 G407 R408 V414 A427 K429 L471 L472 G475 L522 C533 D534
Binding residue
(residue number reindexed from 1)		L75 G76 R77 V83 A96 K98 L140 L141 G144 L191 C202 D203
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D515
Catalytic site (residue number reindexed from 1) D184
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:6z1t, PDBe:6z1t, PDBj:6z1t
PDBsum6z1t
PubMed
UniProtQ99558|M3K14_HUMAN Mitogen-activated protein kinase kinase kinase 14 (Gene Name=MAP3K14)

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