Structure of PDB 7z5x Chain A Binding Site BS01

Receptor Information
>7z5x Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPAFPREKLTLRLLLGSGAFGEVYEGTAVDILGVGSGEIKVAVKTLKKGS
TDQEKIEFLKEAHLMSKFNHPNILKQLGVCLLNEPQYIILELMEGGDLLT
YLRKARMATFYGPLLTLVDLVDLCVDISKGCVYLERMHFIHRDLAARNCL
VSVKDYTSPRIVKIGDFLPVRWMAPESLMDGIFTTQSDVWSFGILIWEIL
TLGHQPYPAHSNLDVLNYVQTGGRLEPPRNCPDDLWNLMTQCWAQEPDQR
PTFHRIQDQLQLFRNFFLNS
Ligand information
Ligand IDAWJ
InChIInChI=1S/C22H25FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,26-27,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
InChIKeyMXETZPYUZKZIMB-MCMMXHMISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)[C@@](C)(CO)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3N4NC=CN4)F
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2sc(nc2C)[C](C)(O)CO)c3cc(F)ccc3N4NC=CN4
CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[C@](C)(O)CO)c3cc(F)ccc3N4NC=CN4
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)C(C)(CO)O)c2cc(c(nc2)N)OC(C)c3cc(ccc3N4NC=CN4)F
ACDLabs 12.01Fc2cc(c(N1NC=CN1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)CO)cnc4N)C
FormulaC22 H25 F N6 O3 S
Name(2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000103532818
PDB chain7z5x Chain A Residue 2301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7z5x Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
Resolution2.035 Å
Binding residue
(original residue number in PDB)		L1951 V1959 A1978 L2028 M2029 G2032 D2033 L2086 G2101
Binding residue
(residue number reindexed from 1)		L15 V23 A42 L92 M93 G96 D97 L150 G165
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine 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:7z5x, PDBe:7z5x, PDBj:7z5x
PDBsum7z5x
PubMed35920716
UniProtP08922|ROS1_HUMAN Proto-oncogene tyrosine-protein kinase ROS (Gene Name=ROS1)

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