Structure of PDB 5i3r Chain B Binding Site BS01

Receptor Information
>5i3r Chain B (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVFAVGRHQVTLEESLAEGGFSTVFLVRTHGGIRCALKRMYVNNMPDLNV
CKREITIMKELSGHKNIVGYLDCAVNSISDNVWEVLILMEYCRAGQVVNQ
MNKKLQTGFTEPEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILLNDG
GNYVLCDFGSATNKFLNPQKDGVNVVEEEIKKYTTLSYRAPEMINLYGGK
PITTKADIWALGCLLYKLCFFTLPFGESQVAICDGNFTIPDNSRYSRNIH
CLIRFMLEPDPEHRPDIFQVSYFAFKFAAADCPVSNINNSSIPSALPEPM
TA
Ligand information
Ligand IDIDK
InChIInChI=1S/C21H22N4O3S/c26-21(14-6-7-14)22-20-18-9-8-16(11-19(18)23-24-20)15-2-1-3-17(10-15)25-29(27,28)12-13-4-5-13/h1-3,8-11,13-14,25H,4-7,12H2,(H2,22,23,24,26)
InChIKeyUSXZHEGWWNBLBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)NS(=O)(=O)CC2CC2)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5
CACTVS 3.385O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)CC4CC4)c3)C5CC5
ACDLabs 12.01c2(cccc(NS(=O)(CC1CC1)=O)c2)c5cc4nnc(NC(=O)C3CC3)c4cc5
FormulaC21 H22 N4 O3 S
NameN-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
ChEMBLCHEMBL4534959
DrugBank
ZINCZINC000584905604
PDB chain5i3r Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i3r Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L57 A58 E59 V65 M130 Y132 C133 G136 L187 C197 D198
Binding residue
(residue number reindexed from 1)		L16 A17 E18 V24 M89 Y91 C92 G95 L146 C156 D157
Annotation score1
Binding affinityBindingDB: Ki=17nM
Enzymatic activity
Catalytic site (original residue number in PDB) D180 K182 N185 D198 N208 T226
Catalytic site (residue number reindexed from 1) D139 K141 N144 D157 N167 T185
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5i3r, PDBe:5i3r, PDBj:5i3r
PDBsum5i3r
PubMed
UniProtQ9NSY1|BMP2K_HUMAN BMP-2-inducible protein kinase (Gene Name=BMP2K)

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