Structure of PDB 4w9w Chain A Binding Site BS01

Receptor Information
>4w9w Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGVRVFAVGRHQVTLEESLAEGGFSTVFLVRTHGGIRCALKRMYVNNMPD
LNVCKREITIMKELSGHKNIVGYLDCAVNSISDNVWEVLILMEYCRAGQV
VNQMNKKLQTGFTEPEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILL
NDGGNYVLCDFGSATNKFLNPQKDGVNVVEEEIKKYTTLSYRAPEMINLY
GGKPITTKADIWALGCLLYKLCFFTLPFGESQVAICDGNFTIPDNSRYSR
NIHCLIRFMLEPDPEHRPDIFQVSYFAFKFAAADCPVSNINNSSIPSALP
EPMTAS
Ligand information
Ligand IDYDJ
InChIInChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
InChIKeyIAYGCINLNONXHY-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)c2cc(c(s2)C(=O)N[C@H]3CCCNC3)NC(=O)N
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCCNC3)NC(=O)N
CACTVS 3.370NC(=O)Nc1cc(sc1C(=O)N[CH]2CCCNC2)c3cccc(F)c3
CACTVS 3.370NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3
ACDLabs 12.01O=C(c1sc(cc1NC(=O)N)c2cccc(F)c2)NC3CCCNC3
FormulaC17 H19 F N4 O2 S
Name5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide
ChEMBLCHEMBL2041933
DrugBankDB12242
ZINCZINC000033359230
PDB chain4w9w Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w9w Family-wide Structural Analysis of Human Numb-Associated Protein Kinases.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		A77 Y132 C133 G136 N185 L187 C197
Binding residue
(residue number reindexed from 1)		A39 Y94 C95 G98 N147 L149 C159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.48,Kd=33.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D180 K182 N185 D198 N208 T226
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160 N170 T188
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4w9w, PDBe:4w9w, PDBj:4w9w
PDBsum4w9w
PubMed26853940
UniProtQ9NSY1|BMP2K_HUMAN BMP-2-inducible protein kinase (Gene Name=BMP2K)

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