Structure of PDB 3tt0 Chain A Binding Site BS01

Receptor Information
>3tt0 Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTK
VAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVI
VEYASKGNLREYLQARRPPGLEYSYNPSHNPEEQLSSKDLVSCAYQVARG
MEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNG
RLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELF
KLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVAL
TSNQE
Ligand information
Ligand ID07J
InChIInChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
InChIKeyQADPYRIHXKWUSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc4ccc(N3CCN(CC)CC3)cc4)C
CACTVS 3.370CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2
OpenEye OEToolkits 1.7.2CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl
FormulaC26 H31 Cl2 N7 O3
Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea;
BGJ398
ChEMBLCHEMBL1852688
DrugBankDB11886
ZINCZINC000072105034
PDB chain3tt0 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tt0 Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V492 A512 K514 E531 M535 I545 V561 Y563 A564 G567 L630 A640 D641
Binding residue
(residue number reindexed from 1)		V32 A52 K54 E71 M75 I85 V101 Y103 A104 G107 L170 A180 D181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.05,IC50=0.9nM
BindingDB: IC50=1.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) T521 L525 L528 G567 R576 S588 Q606 D623 A625 R627 N628 V629 D641 G697
Catalytic site (residue number reindexed from 1) T61 L65 L68 G107 R116 S128 Q146 D163 A165 R167 N168 V169 D181 G237
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:3tt0, PDBe:3tt0, PDBj:3tt0
PDBsum3tt0
PubMed21936542
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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