Structure of PDB 6mzq Chain A Binding Site BS01

Receptor Information
>6mzq Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKVAVKML
KSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASK
GNLREYLQARRPPGLEYSYNPSEEQLSSKDLVSCAYQVARGMEYLASKKC
IHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRIYTHQSDVWSFG
VLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCW
HAVPSQRPTFKQLVEDLDRIVALTSQE
Ligand information
Ligand IDTZ0
InChIInChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1
InChIKeyKEIPNCCJPRMIAX-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O)C=C)c4ncnc(N)c24
CACTVS 3.385COc1cc(OC)cc(c1)C#Cc2nn([C@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24
ACDLabs 12.01COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O
OpenEye OEToolkits 2.0.6COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)[C@H]4CCN(C4)C(=O)C=C)N
OpenEye OEToolkits 2.0.6COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)C4CCN(C4)C(=O)C=C)N
FormulaC22 H22 N6 O3
Name1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
ChEMBLCHEMBL3701238
DrugBankDB15149
ZINCZINC000207800318
PDB chain6mzq Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6mzq TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L484 A512 K514 E531 M535 I545 E562 Y563 A564 N568 L630 A640 D641
Binding residue
(residue number reindexed from 1)		L21 A46 K48 E65 M69 I79 E96 Y97 A98 N102 L161 A171 D172
Annotation score1
Binding affinityMOAD: ic50=3.9nM
PDBbind-CN: -logKd/Ki=8.41,IC50=3.9nM
BindingDB: IC50=3.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D154 A156 R158 N159 D172
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
View graph for
Biological Process
External links
PDB RCSB:6mzq, PDBe:6mzq, PDBj:6mzq
PDBsum6mzq
PubMed30600916
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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