Structure of PDB 6sek Chain A Binding Site BS02

Receptor Information
>6sek Chain A (length=504) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKKRIAVIGAGASGLTSIKCCLEEGLEPVCFERTDDIGGLWRFQENPEEG
RASIYKSVIINTSKEMMCFSDYPIPDHYPNFMHNSQVLEYFRMYAKEFDL
LKYIQFKTTVCSVKKQPDFSTSGQWEVVTECEGKKEVDVFDGVMVCTGHH
TNAHLPLESFPGIEKFKGQYFHSRDYKNPEGFTGKRVIIIGIGNSGGDLA
VEISHTAKQVFLSTRRGAWILNRVGDHGYPFDVLFSSRFTYFLSKICGQS
LSNTFLEKKMNQRFDHEMFGLKPKHRALSQHPTVNDDLPNRIISGLVKVK
GNVKEFTETAAIFEDGSREDDIDAVIFATGYSFAFPFLEDSVKVVKNKVS
LYKKVFPPNLEKPTLAIIGLIQPLGAIMPISELQGRWATQVFKGLKTLPS
QSEMMAEISKAQEEMAKRYVDSQRHTIQGDYIDTMEEIADLVGVRPNLLS
LAFTDPKLALKLFFGPCTPVQYRLQGPGKWDGARKTILTTEDRIRKPLMT
RVIE
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 chain6sek Chain A Residue 602 [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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PDB6sek Ancestral-sequence reconstruction unveils the structural basis of function in mammalian FMOs.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y56 I60 N62 H151 P157 F161 G192 I193 G194 N195 S196 D199 R216 R217 A329 T330 G331 Q373 S423 R425
Binding residue
(residue number reindexed from 1)		Y55 I59 N61 H150 P156 F160 G191 I192 G193 N194 S195 D198 R215 R216 A328 T329 G330 Q372 S422 R424
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Nov 26 23:33:26 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 = '6sek', asym_id = 'A', bs = 'BS02', title = 'Ancestral-sequence reconstruction unveils the structural basis of function in mammalian FMOs.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6sek', asym_id='A', bs='BS02', title='Ancestral-sequence reconstruction unveils the structural basis of function in mammalian FMOs.')
   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 = '0004499,0050660,0050661', uniprot = '', pdbid = '6sek', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004499,0050660,0050661', uniprot='', pdbid='6sek', 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>