Structure of PDB 8pod Chain A Binding Site BS01

Receptor Information
>8pod Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTTNVGDSTLADLLDHGSGLPFLVQRTVARQITLLECVGKGRYGEVWRGS
WQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHST
QLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQ
GKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVG
TKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDY
KPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKEC
WYQNPSARLTALRIKKTLTKI
Ligand information
Ligand ID7IO
InChIInChI=1S/C26H22N4O/c1-2-4-24-22(3-1)21(9-10-28-24)23-17-31-25-15-19(16-29-26(23)25)18-5-7-20(8-6-18)30-13-11-27-12-14-30/h1-10,15-17,27H,11-14H2
InChIKeyFFLJVBPCONQSQW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ccn2)c3coc4c3ncc(c4)c5ccc(cc5)N6CCNCC6
CACTVS 3.385C1CN(CCN1)c2ccc(cc2)c3cnc4c(occ4c5ccnc6ccccc56)c3
FormulaC26 H22 N4 O
Name6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain8pod Chain A Residue 501 [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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PDB8pod Crystal structure of the kinase domain of ACVR1 (ALK2) in complex with FKBP12 and MU1700
Resolution2.59 Å
Binding residue
(original residue number in PDB)		V214 V222 A233 K235 L263 T283 H284 Y285 G289 L343 A353
Binding residue
(residue number reindexed from 1)		V38 V46 A57 K59 L87 T106 H107 Y108 G112 L166 A176
Annotation score1
External links
PDB RCSB:8pod, PDBe:8pod, PDBj:8pod
PDBsum8pod
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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