Structure of PDB 3hxi Chain A Binding Site BS02

Receptor Information

>3hxi Chain A (length=182) Species: 6183 (Schistosoma mansoni)

EFPHPLQDSWSYYLFQFRKALDWDECLEKVATFSTIEDFWSVLTHTVRPR
EITYGKDLYMFKSDIMPKWEDPKNENGGRWLINVTARQDVDFLWDELLML
LIGSDWDTDEEDRQICGAVFQPRSRGSKLSVWLTSDNEEETILSIGRRIK
ERLELEDTIYFQPVSDQRSQTRGSDCTGKYEI

Ligand information

• Ligand ID: GTG
• InChI: InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
• InChIKey: FHHZHGZBHYYWTG-INFSMZHSSA-O
• SMILES:
  CACTVS 3.385: C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16
  CACTVS 3.385: C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16
  OpenEye OEToolkits 1.7.5: C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O
  ACDLabs 10.04: O=C1NC(=Nc2c1[n+](cn2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(O)C6O)C)N
  OpenEye OEToolkits 1.7.5: C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O
• Formula: C21 H30 N10 O18 P3
• Name: 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE;
  MRNA CAP ANALOG N7-METHYL GPPPG
• DrugBank: DB03958
• ZINC: ZINC000085547903
• PDB chain: 3hxi Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hxi Structural insights into parasite EIF4E binding specificity for m7G and m2,2,7G mRNA cap.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): F37 W43 G75 K88 W89 E90 Q141 R143 K148 W152 R192
• Binding residue (residue number reindexed from 1): F17 W23 G55 K68 W69 E70 Q121 R123 K128 W132 R172
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.33,Kd=0.47uM

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 16 00:22:36 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 = '3hxi', asym_id = 'A', bs = 'BS02', title = 'Structural insights into parasite EIF4E binding specificity for m7G and m2,2,7G mRNA cap.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3hxi', asym_id='A', bs='BS02', title='Structural insights into parasite EIF4E binding specificity for m7G and m2,2,7G mRNA cap.')

   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 = '0003723,0003743,0005737,0006413', uniprot = '', pdbid = '3hxi', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003723,0003743,0005737,0006413', uniprot='', pdbid='3hxi', 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>