Structure of PDB 6mzw Chain A Binding Site BS01

Receptor Information
>6mzw Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAV
KMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEY
ASKGNLREYLQARRPPGLEYSYNPSPEEQLSSKDLVSCAYQVARGMEYLA
SKKCIHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRIYTHQSDV
WSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMM
RDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
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 chain6mzw Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mzw TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L484 G485 C488 V492 A512 K514 E531 M535 I545 Y563 A564 L630 D641 F642
Binding residue
(residue number reindexed from 1)		L21 G22 C25 V29 A49 K51 E68 M72 I82 Y100 A101 L165 D176 F177
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.41,IC50=3.9nM
BindingDB: IC50=3.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 R627 N628 D641
Catalytic site (residue number reindexed from 1) D158 R162 N163 D176
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6mzw, PDBe:6mzw, PDBj:6mzw
PDBsum6mzw
PubMed30600916
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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