Structure of PDB 6g4z Chain A Binding Site BS01

Receptor Information
>6g4z Chain A (length=322) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYRE
EVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACA
GLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYY
LGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQSLL
TGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFR
GPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKV
GKALQEVGGLKSPWKGEYKEPR
Ligand information
Ligand IDELW
InChIInChI=1S/C20H14FN5O3/c1-25-9-7-20(29,19(25)28)6-4-12-5-8-23-16(10-12)26-15-3-2-13(21)11-14(15)17(24-26)18(22)27/h2-3,5,7-11,29H,1H3,(H2,22,27)/t20-/m0/s1
InChIKeyZZMZSZVGWQGKCR-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1C=C[C@](C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc4c(n3)C(=O)N)F)O
CACTVS 3.385CN1C=C[C@@](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O
CACTVS 3.385CN1C=C[C](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O
OpenEye OEToolkits 2.0.6CN1C=CC(C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc4c(n3)C(=O)N)F)O
FormulaC20 H14 F N5 O3
Name5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6g4z Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6g4z Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		R410 V416 I469 M471 L524 C535 D536 F537
Binding residue
(residue number reindexed from 1)		R63 V69 I122 M124 L177 C188 D189 F190
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.77,Ki=0.17nM
Enzymatic activity
Catalytic site (original residue number in PDB) D517 K519 N522 D536 L553 T561
Catalytic site (residue number reindexed from 1) D170 K172 N175 D189 L200 T208
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:6g4z, PDBe:6g4z, PDBj:6g4z
PDBsum6g4z
PubMed29940120
UniProtQ9WUL6|M3K14_MOUSE Mitogen-activated protein kinase kinase kinase 14 (Gene Name=Map3k14)

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