Structure of PDB 8hwy Chain A Binding Site BS01

Receptor Information
>8hwy Chain A (length=287) Species: 561 (Escherichia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNTPVTVIGLGPMGRAMAGAFLAAGHPTTVWNRTPGKADALVARGAVRAA
TVAEAVAASPLVVVSVTDYDAMRAILEPAADALAGRVLVNLSSDTPERAR
EAAAWAAEHGADYLDGGVMVPPPMIGTPEALIFYSGPREVFEAHRATLAA
LGGSTYLGEDPGLAALYYVALLDLFWTTMSGYLHAAALVGSEGVPAAEFA
PFATAIFDSLSFLEEMAEQIDAGEYPGDESTLAMNAAGIDHIIHASRAQG
IDTALPEAVKALAERAIAAGHGEDSFTSVIEVLRKPA
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8hwy Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hwy The evolution of stereoselectivity in imine reductase
Resolution2.32 Å
Binding residue
(original residue number in PDB)		G11 P14 M15 N34 R35 T36 K39 V68 T69 A73 I77 L93 G118 Y170
Binding residue
(residue number reindexed from 1)		G9 P12 M13 N32 R33 T34 K37 V66 T67 A71 I75 L91 G116 Y168
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Dec 3 07:06:25 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 = '8hwy', asym_id = 'A', bs = 'BS01', title = 'The evolution of stereoselectivity in imine reductase'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8hwy', asym_id='A', bs='BS01', title='The evolution of stereoselectivity in imine reductase')
   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 = '0016491,0050661', uniprot = '', pdbid = '8hwy', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016491,0050661', uniprot='', pdbid='8hwy', 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>