Structure of PDB 4v05 Chain A Binding Site BS01

Receptor Information

>4v05 Chain A (length=287) Species: 9606 (Homo sapiens)

ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVAV
KMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEY
ASKGNLREYLQARRPPGEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDL
AARNVLVTEDNVMKIADFGLARIDYYKKTTNGRLPVKWMAPEALFDRIYT
HQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNE
LYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE

Ligand information

• Ligand ID: 66T
• InChI: InChI=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+
• InChIKey: VRQMAABPASPXMW-HDICACEKSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1CN(CC(N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]3)CCc4cc(cc(c4)OC)OC
  OpenEye OEToolkits 1.7.6: C[C@@H]1CN(C[C@@H](N1)C)c2ccc(cc2)C(=O)Nc3cc(n[nH]3)CCc4cc(cc(c4)OC)OC
  CACTVS 3.385: COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[CH](C)N[CH](C)C4)cc(OC)c1
  CACTVS 3.385: COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[C@@H](C)N[C@@H](C)C4)cc(OC)c1
  ACDLabs 12.01: O=C(c2ccc(N1CC(NC(C)C1)C)cc2)Nc3cc(nn3)CCc4cc(OC)cc(OC)c4
• Formula: C26 H33 N5 O3
• Name: N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
• ChEMBL: CHEMBL3348846
• DrugBank: DB18442
• ZINC: ZINC000095616598
• PDB chain: 4v05 Chain A Residue 1769

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4v05 Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
• Resolution: 2.57 Å
• Binding residue (original residue number in PDB): L484 F489 A512 K514 E531 V561 Y563 A564 S565 G567 L630 D641
• Binding residue (residue number reindexed from 1): L21 F26 A49 K51 E68 V98 Y100 A101 S102 G104 L156 D167
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.70,Kd=0.2nM

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Thu Nov 28 10:07:07 2024

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 = '4v05', 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='4v05', 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 = '4v05', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004672,0004713,0005007,0005524,0006468', uniprot='', pdbid='4v05', 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>