Structure of PDB 7ozy Chain BBB Binding Site BS01

Receptor Information
>7ozy Chain BBB (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAV
KMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEY
ASKGNLREYLRARRPFKDLVSCTYQLARGMEYLASQKCIHRDLAARNVLV
TENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRVYTHQS
DVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYM
MMRDCWHAVPSQRPTFKQLVEDLDRILT
Ligand information
Ligand ID47I
InChIInChI=1S/C23H22N4O/c28-20-8-3-16(4-9-20)18-5-10-21-22(15-18)25-26-23(21)17-1-6-19(7-2-17)27-13-11-24-12-14-27/h1-10,15,24,28H,11-14H2,(H,25,26)/p+1
InChIKeyOYKIIJTXTXJYKZ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c3ccc(cc3[nH]n2)c4ccc(cc4)O)N5CC[NH2+]CC5
CACTVS 3.385Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2
FormulaC23 H23 N4 O
Name4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol;
4-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]phenol (uncharged compound's name)
ChEMBL
DrugBank
ZINC
PDB chain7ozy Chain BBB Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ozy From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		A515 K517 E534 Y566 A567 S568 G570 L633
Binding residue
(residue number reindexed from 1)		A49 K51 E68 Y100 A101 S102 G104 L149
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7ozy, PDBe:7ozy, PDBj:7ozy
PDBsum7ozy
PubMed34780700
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

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