Structure of PDB 4v04 Chain A Binding Site BS01

Receptor Information
>4v04 Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKVAVKM
LKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYAS
KGNLREYLQARRPPGLEYSPSHNPEEQLSSKDLVSCAYQVARGMEYLASK
KCIHRDLAARNVLVTEDNVMKIADFGLIDYYKKTTNGRLPVKWMAPEALF
DRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPS
NCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand ID0LI
InChIInChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
InChIKeyPHXJVRSECIGDHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
FormulaC29 H27 F3 N6 O
Name3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide;
Ponatinib
ChEMBLCHEMBL1171837
DrugBankDB08901
ZINCZINC000036701290
PDB chain4v04 Chain A Residue 1772 [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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PDB4v04 Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Resolution2.12 Å
Binding residue
(original residue number in PDB)		V492 A512 K514 E531 M534 V561 Y563 A564 L614 C619 I620 H621 R622 L630 I639 A640 D641 G643 L644
Binding residue
(residue number reindexed from 1)		V27 A47 K49 E66 M69 V96 Y98 A99 L147 C152 I153 H154 R155 L163 I172 A173 D174 G176 L177
Annotation score1
Binding affinityMOAD: Kd=7.7nM
PDBbind-CN: -logKd/Ki=8.11,Kd=7.7nM
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Feb 18 01:47:41 2025

A problem occurred in a Python script. Here is the sequence of function calls leading up to the error, in the order they occurred.

 /var/www/html/BioLiP/pdb.cgi in <module>()
   1435     title=pdb2title(pdbid)
   1436     if bs.startswith("BS"):
=> 1437         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)
   1438     else:
   1439         if lig3:
pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '4v04', asym_id = 'A', bs = 'BS01', title = 'Structural Insights Into Fgfr Kinase Isoform Sel...47 and Ponatinib in Complex with Fgfr1 and Fgfr4 '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4v04', asym_id='A', bs='BS01', title='Structural Insights Into Fgfr Kinase Isoform Sel...47 and Ponatinib in Complex with Fgfr1 and Fgfr4 ')
   1295         display_ec(ec,csaOrig,csaRenu)
   1296     if go:
=> 1297         display_go(go,uniprot,pdbid,asym_id)
   1298     return pubmed,uniprot
   1299 
global display_go = <function display_go>, go = '0004672,0004713,0005007,0005524,0006468', uniprot = '', pdbid = '4v04', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004672,0004713,0005007,0005524,0006468', uniprot='', pdbid='4v04', asym_id='A')
    480         '''.replace("$namespace_link",namespace_link
    481           ).replace("$namespace",namespace
=>  482           ).replace("$uniprot",u
    483         ))
    484         for l,(term,name) in enumerate(go2aspect[Aspect]):
u undefined

UnboundLocalError: local variable 'u' referenced before assignment
      args = ("local variable 'u' referenced before assignment",)
      with_traceback = <built-in method with_traceback of UnboundLocalError object>