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Structure of PDB 4uup Chain A Binding Site BS01

Receptor Information

>4uup Chain A (length=335) Species: 32630 (synthetic construct)

EPIHVLITGAAGQIGYALAFRIAKGDLFGDRKVVLHLLEIPPAMKALEGV
CMELQDCAFPTLAGVVATDDPEEAFKDVDVAFLVGSFPRKPGMERADLLE
KNAGIFKVQGKALSEYAKPTVKVLVVGNPANTNCLIAMANAPKLGPENFS
AMTRLDHNRAIGEIAAKLGVPVDKVHNVVVWGNHSNTQVPDVSHATVDKE
GGTKKVSDALPKEYLEGEFVQKIAQRGGAVIEARGASSAASAANAALCHM
RDWLFGTKPGDWVSMGIPVPEGNPYGIKPGVIYSFPCTVDKDGKVHIVEG
LEINDWVREKMEATEKELIEERETAFKVLAQLEHH

Ligand information

• Ligand ID: NAI
• InChI: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
• Formula: C21 H29 N7 O14 P2
• Name: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
  NADH
• ChEMBL: CHEMBL1234616
• DrugBank: DB00157
• ZINC: ZINC000008215403
• PDB chain: 4uup Chain A Residue 345

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uup Gradual Neofunctionalization in the Convergent Evolution of Trichomonad Lactate and Malate Dehydrogenases.
• Resolution: 1.543 Å
• Binding residue (original residue number in PDB): G11 G14 Q15 I16 E41 I42 V86 G87 S88 F89 P90 V128 G129 N130 M154 H186 S239 A244
• Binding residue (residue number reindexed from 1): G9 G12 Q13 I14 E39 I40 V84 G85 S86 F87 P88 V126 G127 N128 M152 H184 S237 A242
• Annotation score: 4

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sun May 18 05:44:57 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>()

   1701     title=pdb2title(pdbid)

   1702     if bs.startswith("BS"):

=> 1703         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)

   1704     else:

   1705         if lig3:

pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '4uup', asym_id = 'A', bs = 'BS01', title = 'Gradual Neofunctionalization in the Convergent E...of Trichomonad Lactate and Malate Dehydrogenases.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4uup', asym_id='A', bs='BS01', title='Gradual Neofunctionalization in the Convergent E...of Trichomonad Lactate and Malate Dehydrogenases.')

   1326         display_ec(ec,csaOrig,csaRenu)

   1327     if go:

=> 1328         display_go(go,uniprot,pdbid,asym_id)

   1329     return pubmed,uniprot

   1330 

global display_go = <function display_go>, go = '0003824,0006108,0016491,0016615,0016616,0019752', uniprot = '', pdbid = '4uup', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003824,0006108,0016491,0016615,0016616,0019752', uniprot='', pdbid='4uup', asym_id='A')

    484         '''.replace("$namespace_link",namespace_link

    485           ).replace("$namespace",namespace

=>  486           ).replace("$uniprot",u

    487         ))

    488         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>