Structure of PDB 9gbe Chain A Binding Site BS01

Receptor Information

>9gbe Chain A (length=304) Species: 9606 (Homo sapiens)

STIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQV
SSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLP
RFILMELMAGRDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLE
ENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRAGCAMLPVKWMP
PEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGR
MDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTAL
PIEY

Ligand information

• Ligand ID: A1IJ8
• InChI: InChI=1S/C23H22ClFN6O/c1-4-31-21-13-8-19(23(26)27-10-13)32-12(2)17-9-15(25)5-6-16(17)20-14(11-30(3)28-20)7-18(21)22(24)29-31/h5-6,8-12H,4,7H2,1-3H3,(H2,26,27)/t12-/m1/s1
• InChIKey: FWZSCAQEBTVTOM-GFCCVEGCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCn1c-2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4C(Oc5cc2cnc5N)C)F)C
  CACTVS 3.385: CCn1nc(Cl)c2Cc3cn(C)nc3c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12
  OpenEye OEToolkits 2.0.7: CCn1c-2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4[C@H](Oc5cc2cnc5N)C)F)C
  CACTVS 3.385: CCn1nc(Cl)c2Cc3cn(C)nc3c4ccc(F)cc4[C@@H](C)Oc5cc(cnc5N)c12
• Formula: C23 H22 Cl F N6 O
• Name: NVL-655;
  (14R)-5-Chloro-7-ethyl-16-fluoro-2,14-dihydro-2,14-dimethyl-7H-8,12-metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin-11-amine;
  7H-8,12-Metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin- 11-amine, 5-chloro-7-ethyl-16-fluoro-2,14-dihydro- 2,14-dimethyl-, (14R)-
• PDB chain: 9gbe Chain A Residue 1501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9gbe NVL-655 Is a Selective and Brain-Penetrant Inhibitor of Diverse ALK Mutant Oncoproteins, Including Lorlatinib-Resistant Compound Mutations
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): L1122 A1148 M1199 R1202 N1254 L1256 G1269 D1270
• Binding residue (residue number reindexed from 1): L37 A57 M108 R111 N163 L165 G178 D179
• Annotation score: 1

External links

• PDB: RCSB:9gbe, PDBe:9gbe, PDBj:9gbe
• PDBsum: 9gbe
• UniProt: Q9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)