Structure of PDB 3mdy Chain C Binding Site BS01

Receptor Information
>3mdy Chain C (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESLRDLIEQSQSSGSGSGLPLLVQRTIAKQIQMVKQIGKGRYGEVWMGKW
RGEKVAVKVFFTTEEASWFRETEIYQTVLMRHENILGFIAADIKGTGSWT
QLYLITDYHENGSLYDYLKSTTLDAKSMLKLAYSSVSGLCHLHTEIFSTQ
GKPAIAHRDLKSKNILVKKNGTCCIADLGLAVKFIIPPNTRVGTKRYMPP
EVLDESLNRNHFQSYIMADMYSFGLILWEVARRCVSGGIVEEYQLPYHDL
VPSDPSYEDMREIVCIKKLRPSFPNRWSSDECLRQMGKLMTECWAHNPAS
RLTALRVKKTLAKMSESQDI
Ligand information
Ligand IDLDN
InChIInChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
InChIKeyCDOVNWNANFFLFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5ccnc6ccccc56
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(ccn2)c3cnn4c3ncc(c4)c5ccc(cc5)N6CCNCC6
ACDLabs 12.01n1cc(cn2ncc(c12)c3c4ccccc4ncc3)c6ccc(N5CCNCC5)cc6
FormulaC25 H22 N6
Name4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
ChEMBLCHEMBL513147
DrugBankDB18051
ZINCZINC000040880920
PDB chain3mdy Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mdy Crystal structure of the cytoplasmic domain of the bone morphogenetic protein receptor type-1B (BMPR1B) in complex with FKBP12 and LDN-193189
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I210 V218 A229 L259 T279 H282 E283 G285 D289 L339 A349 D350
Binding residue
(residue number reindexed from 1)		I37 V45 A56 L86 T106 H109 E110 G112 D116 L166 A176 D177
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.30: receptor protein serine/threonine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004675 transmembrane receptor protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007178 cell surface receptor protein serine/threonine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3mdy, PDBe:3mdy, PDBj:3mdy
PDBsum3mdy
PubMed
UniProtO00238|BMR1B_HUMAN Bone morphogenetic protein receptor type-1B (Gene Name=BMPR1B)

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