Structure of PDB 5xw6 Chain B Binding Site BS01

Receptor Information

>5xw6 Chain B (length=320) Species: 9031 (Gallus gallus)

SCVKWFIYGVIAVYICYTLIVHKRYQEKEELTSSVRVTLKGVAHVDRIWD
AAEYTIPTQTRDSFFVMTNIIRTENQIQKTCPEYPTAKAICSSDKSCAKG
IVDVHSNGVQTGKCVHYNITHKTCEIKAWCPVQGEERPPVPAVLRSSEDF
TVFIKNNIHFPTFQYTVQNISPKLNTSCKFNKVTAPLCPIFRLGDILQEA
KENFSEMAVKGGIIAIEIKWDCDLDSWSYYCSPEYSFRRLDDKTRTQYPG
FSIRFARHYKLPDGTEQRTLFKAYGIRFDVLVFGMGGQFKLIELFTFIGS
TIAYFGLAVTIIEMCFHLYN

Ligand information

• Ligand ID: 128
• InChI: InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,25,26)(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,11-,12-,15-/m1/s1
• InChIKey: XFMMHXLUHKBKQE-UHEGPQQHSA-N
• SMILES:
  CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[C](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N
  CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]4O[C]5(O[C@@H]34)C(=C[C@@](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O
  ACDLabs 12.01: P(=O)(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C2C1OC3(O2)C(=C/C(C=C3[N+](=O)[O-])=[N+](/O)[O-])[N+](=O)[O-])n4cnc5c(N)ncnc45
• Formula: C16 H17 N8 O19 P3
• Name: SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE
• DrugBank: DB02524
• ZINC: ZINC000096900390
• PDB chain: 5xw6 Chain C Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xw6 Structural insights into the competitive inhibition of the ATP-gated P2X receptor channel
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): T112 H131 K236 Y274 K298 Y300
• Binding residue (residue number reindexed from 1): T86 H105 K210 Y248 K272 Y274
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.91,Kd=12.26uM

Gene Ontology

--> -->

UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 16 23:38:06 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 = '5xw6', asym_id = 'B', bs = 'BS01', title = 'Structural insights into the competitive inhibition of the ATP-gated P2X receptor channel'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='5xw6', asym_id='B', bs='BS01', title='Structural insights into the competitive inhibition of the ATP-gated P2X receptor channel')

   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 = '0001614,0004931,0005886,0033198,0098655', uniprot = '', pdbid = '5xw6', asym_id = 'B'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0001614,0004931,0005886,0033198,0098655', uniprot='', pdbid='5xw6', asym_id='B')

    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>