Structure of PDB 6zgc Chain B Binding Site BS01

Receptor Information
>6zgc Chain B (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELY
NTVMLRHENILGFIASDMTSRHSTQLWLITHYHEMGSLYDYLQLTTLDTV
SCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIA
DLGLAVMHSQSTNQLDRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFG
LVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIP
NRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand IDH8H
InChIInChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
InChIKeyOUKYUETWWIPKQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1
ACDLabs 10.04Clc2ccc1OCOc1c2Nc6ncnc5c6c(OC3CCOCC3)cc(OCCN4CCN(C)CC4)c5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c(ccc6c5OCO6)Cl
FormulaC27 H32 Cl N5 O5
NameN-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE;
SARACATINIB
ChEMBLCHEMBL217092
DrugBankDB11805
ZINCZINC000024811973
PDB chain6zgc Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zgc Saracatinib is an efficacious clinical candidate for fibrodysplasia ossificans progressiva.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		V214 G215 V222 A233 K235 L263 T283 Y285 H286 E287 G289 L343 A353
Binding residue
(residue number reindexed from 1)		V12 G13 V20 A31 K33 L61 T80 Y82 H83 E84 G86 L140 A150
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:6zgc, PDBe:6zgc, PDBj:6zgc
PDBsum6zgc
PubMed33705358
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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