Structure of PDB 7ozd Chain BBB Binding Site BS01
Receptor Information
>7ozd Chain BBB (length=285) Species:
9606
(Homo sapiens) [
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VSEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVT
KVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYV
IVEYASKGNLREYLQARRPEQLSSKDLVSCAYQVARGMEYLASKKCIHRD
LAARNVLVTEDNVMKIADFGLAIDYYKKTTNGRLPVKWMAPEALFDRIYT
HQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNE
LYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSN
Ligand information
Ligand ID
42I
InChI
InChI=1S/C20H15N3O2/c24-16-9-6-13(7-10-16)15-8-11-17-18(12-15)22-23-19(17)21-20(25)14-4-2-1-3-5-14/h1-12,24H,(H2,21,22,23,25)
InChIKey
AZRYWRIZWVORFG-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
Oc1ccc(cc1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
OpenEye OEToolkits 2.0.7
c1ccc(cc1)C(=O)Nc2c3ccc(cc3[nH]n2)c4ccc(cc4)O
Formula
C20 H15 N3 O2
Name
N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide
ChEMBL
CHEMBL4095682
DrugBank
ZINC
PDB chain
7ozd Chain BBB Residue 801 [
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Receptor-Ligand Complex Structure
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PDB
7ozd
From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
Resolution
1.82 Å
Binding residue
(original residue number in PDB)
A512 K514 E531 V561 E562 Y563 A564 G567 L630 D641
Binding residue
(residue number reindexed from 1)
A53 K55 E72 V102 E103 Y104 A105 G108 L157 D168
Annotation score
1
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:0005007
fibroblast growth factor receptor 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:7ozd
,
PDBe:7ozd
,
PDBj:7ozd
PDBsum
7ozd
PubMed
34780700
UniProt
P11362
|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)
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