Structure of PDB 4wun Chain B Binding Site BS01

Receptor Information
>4wun Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLKPNRVTKVAV
KMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEY
ASKGNLREYLQARRPPQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAAR
NVLVTEDNVMKIADFGLLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIF
TLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQR
PTFKQLVEDLDRIVALTS
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 chain4wun Chain B 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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PDB4wun The 1.65 angstrom resolution structure of the complex of AZD4547 with the kinase domain of FGFR1 displays exquisite molecular recognition.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L484 G485 F489 A512 K514 E531 M535 I545 V561 Y563 A564 S565 G567 L630 D641
Binding residue
(residue number reindexed from 1)		L24 G25 F29 A49 K51 E68 M72 I82 V98 Y100 A101 S102 G104 L153 D164
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D146 A148 R150 N151 D164
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
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Biological Process
External links
PDB RCSB:4wun, PDBe:4wun, PDBj:4wun
PDBsum4wun
PubMed25760602
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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