Structure of PDB 4g3e Chain A Binding Site BS01

Receptor Information
>4g3e Chain A (length=314) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYRE
EVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACA
GLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYY
LGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQIPG
TETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFGPLCLKIA
SEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVGKALQEVG
GLKSPWKGEYKEPR
Ligand information
Ligand ID0WC
InChIInChI=1S/C19H16ClN5OS/c1-19(26,17-22-7-9-27-17)6-4-12-2-3-13-5-8-25(15(13)10-12)16-14(20)11-23-18(21)24-16/h2-3,7,9-11,26H,5,8H2,1H3,(H2,21,23,24)/t19-/m1/s1
InChIKeyOKFYOOFXVBCIIP-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4
ACDLabs 12.01Clc1cnc(nc1N4c3c(ccc(C#CC(O)(c2nccs2)C)c3)CC4)N
OpenEye OEToolkits 1.7.6CC(C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O
CACTVS 3.370C[C@@](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4
OpenEye OEToolkits 1.7.6C[C@@](C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O
FormulaC19 H16 Cl N5 O S
Name(2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
ChEMBLCHEMBL4552922
DrugBank
ZINCZINC000095920531
PDB chain4g3e Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g3e The crystal structure of the catalytic domain of the NF-kappaB inducing kinase reveals a narrow but flexible active site.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G411 V416 A429 V455 I469 M471 L474 L524 C535 D536
Binding residue
(residue number reindexed from 1)		G64 V69 A82 V108 I122 M124 L127 L177 C188 D189
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.38,Ki=4.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D517 K519 N522 D536 T561
Catalytic site (residue number reindexed from 1) D170 K172 N175 D189 T201
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:4g3e, PDBe:4g3e, PDBj:4g3e
PDBsum4g3e
PubMed22921830
UniProtQ9WUL6|M3K14_MOUSE Mitogen-activated protein kinase kinase kinase 14 (Gene Name=Map3k14)

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