Structure of PDB 5gws Chain A Binding Site BS01

Receptor Information

>5gws Chain A (length=233) Species: 1428 (Bacillus thuringiensis)

IIMISGANSGIGHACIKYFLEKSFHVIALDINNNNLIDYMKTDMPLKVVQ
IDLSNSEAIHNLFTQLDLEKLSPDILINAAGIREITPVLHLSDDMFKKVI
DVNLVAPFILSREVAKRWCESKIKGCIVNIASVSGLMAEPERAAYVASKH
ALIGLTKQMAMEFGKQNIRVNSISPGVIRTELTALMSMIKSNQSLDTWGL
PQDIVSCIEYLISDQARFITGSNFVIDGGWTAG

Ligand information

• Ligand ID: NAD
• InChI: InChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[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: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[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
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 5gws Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5gws Engineering a short-chain dehydrogenase/reductase for the stereoselective production of (2S,3R,4S)-4-hydroxyisoleucine with three asymmetric centers.
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): G11 S14 G15 I16 D35 I36 I56 L58 A84 G86 I87 I135 A136 S137 Y150 K154 P180 G181 I183 T185 L187 T188
• Binding residue (residue number reindexed from 1): G6 S9 G10 I11 D30 I31 I51 L53 A79 G81 I82 I130 A131 S132 Y145 K149 P175 G176 I178 T180 L182 T183
• Annotation score: 4

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Wed Feb 26 09:00:03 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 = '5gws', asym_id = 'A', bs = 'BS01', title = 'Engineering a short-chain dehydrogenase/reductas...hydroxyisoleucine with three asymmetric centers. '

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='5gws', asym_id='A', bs='BS01', title='Engineering a short-chain dehydrogenase/reductas...hydroxyisoleucine with three asymmetric centers. ')

   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 = '0016491', uniprot = '', pdbid = '5gws', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016491', uniprot='', pdbid='5gws', 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>