Structure of PDB 4rwj Chain B Binding Site BS01

Receptor Information
>4rwj Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVSEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRV
TKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLY
VIVEYASKGNLREYLQARRPPGQLSSKDLVSCAYQVARGMEYLASKKCIH
RDLAARNVLVTEDNVMKIADFGLYKKTTGRLPVKWMAPEALFDRIYTHQS
DVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYM
MMRDCWHAVPSQRPTFKQLVEDLDRIVALTSN
Ligand information
Ligand ID66T
InChIInChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
InChIKeyVRQMAABPASPXMW-HDICACEKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CN(CC(N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]3)CCc4cc(cc(c4)OC)OC
OpenEye OEToolkits 1.7.6C[C@@H]1CN(C[C@@H](N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]3)CCc4cc(cc(c4)OC)OC
CACTVS 3.385COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[CH](C)N[CH](C)C4)cc(OC)c1
CACTVS 3.385COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[C@@H](C)N[C@@H](C)C4)cc(OC)c1
ACDLabs 12.01O=C(c2ccc(N1CC(NC(C)C1)C)cc2)Nc3cc(nn3)CCc4cc(OC)cc(OC)c4
FormulaC26 H33 N5 O3
NameN-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
ChEMBLCHEMBL3348846
DrugBankDB18442
ZINCZINC000095616598
PDB chain4rwj Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rwj Illuminating the Molecular Mechanisms of Tyrosine Kinase Inhibitor Resistance for the FGFR1 Gatekeeper Mutation: The Achilles' Heel of Targeted Therapy.
Resolution2.489 Å
Binding residue
(original residue number in PDB)		L484 A512 K514 E531 M535 I545 V561 A564 S565 G567 L630 D641 F642
Binding residue
(residue number reindexed from 1)		L26 A54 K56 E73 M77 I87 V103 A106 S107 G109 L159 D170 F171
Annotation score1
Binding affinityMOAD: Kd=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D152 A154 R156 N157 D170
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:4rwj, PDBe:4rwj, PDBj:4rwj
PDBsum4rwj
PubMed25686244
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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