Structure of PDB 4rwj Chain A Binding Site BS01

Receptor Information
>4rwj Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAGVSEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPN
RVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGP
LYVIVEYASKGNLREYLQARRPPGLEYSYNPSHNPEEQLSSKDLVSCAYQ
VARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKK
TNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVE
ELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRI
VALTSNQ
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 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 G485 F489 A512 K514 E531 M535 I545 V561 A564 S565 G567 L630 D641
Binding residue
(residue number reindexed from 1)		L28 G29 F33 A56 K58 E75 M79 I89 V105 A108 S109 G111 L174 D185
Annotation score1
Binding affinityMOAD: Kd=2nM
PDBbind-CN: -logKd/Ki=8.70,Kd=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D167 A169 R171 N172 D185
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)

[Back to BioLiP]