Structure of PDB 7z5w Chain B Binding Site BS01

Receptor Information
>7z5w Chain B (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPAFPREKLTLRLLLGSGAFGEVYEGTAVDILGVGSGEIKVAVKTLKKGS
TDQEKIEFLKEAHLMSKFNHPNILKQLGVCLLNEPQYIILELMEGGDLLT
YLRKARMATFYGPLLTLVDLVDLCVDISKGCVYLERMHFIHRDLAARNCL
VSVKDYTSPRIVKIGDFGLPVRWMAPESLMDGIFTTQSDVWSFGILIWEI
LTLGHQPYPAHSNLDVLNYVQTGGRLEPPRNCPDDLWNLMTQCWAQEPDQ
RPTFHRIQDQLQLFRNFFLNSI
Ligand information
Ligand IDIDW
InChIInChI=1S/C20H20N8OS/c1-12-10-17(26-20-23-7-9-30-20)25-19(24-12)28-8-3-4-15(28)16-11-14(27-29-16)18-13(2)21-5-6-22-18/h5-7,9-11,15H,3-4,8H2,1-2H3,(H,23,24,25,26)/t15-/m0/s1
InChIKeyFBNXQICSZNRHCD-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2CCCC2c3cc(no3)c4c(nccn4)C)Nc5nccs5
CACTVS 3.385Cc1cc(Nc2sccn2)nc(n1)N3CCC[C@H]3c4onc(c4)c5nccnc5C
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2CCC[C@H]2c3cc(no3)c4c(nccn4)C)Nc5nccs5
CACTVS 3.385Cc1cc(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nccnc5C
FormulaC20 H20 N8 O S
Name~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
ChEMBL
DrugBank
ZINC
PDB chain7z5w Chain B Residue 2301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7z5w Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
Resolution2.254 Å
Binding residue
(original residue number in PDB)		L1951 A1978 M2029 G2032 N2084 L2086 G2101
Binding residue
(residue number reindexed from 1)		L15 A42 M93 G96 N148 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7z5w, PDBe:7z5w, PDBj:7z5w
PDBsum7z5w
PubMed35920716
UniProtP08922|ROS1_HUMAN Proto-oncogene tyrosine-protein kinase ROS (Gene Name=ROS1)

[Back to BioLiP]