Structure of PDB 8hay Chain A Binding Site BS01

Receptor Information

>8hay Chain A (length=714) Species: 818 (Bacteroides thetaiotaomicron)

KALDLKDITSGRFRPENIQGVIPMPDGEHYTQMSADGTQIIKYSFRTGEK
VEVIFDVNQARECDFKNFDSYQFSPDGDKLLIATRTTPIYRHSYTAVHYI
YPLKRNDKGVTTNNIIERLSDGGPQQVPVFSPDGTMIAFVRDNNIFLVKL
LYGNSESQVTEDGKQNSVLNGIPDWVYEEEFGFNRALEFSADNTMIAFIR
FDESEVPSYSFPMFAGEAPQITPLKDYPGEYTYKYPKAGYPNSKVEVRTY
DIKSHVTRTMKLPIDADGYIPRIRFTKDASKLAVMTLNRHQDRFDLYFAD
PRSTLCKLVLRDESPYYIKENVFDNIKFYPETFSLLSERDGFSHLYWYSM
GGNLIKKVTNGKYEVKDFLGYDEADGSFYYTSNEESPLRKAVYKIDKKGK
KLKLSQREGTNTPLFSQSMKYYMNKFSNLDTPMLVTLNDNTGKTLKTLIN
NDQLKQTLSGYAIPQKEFFTFQTTDGVTLNGWMMKPANFSTSKKYPVLMY
QYSGPGSQQVLDTWGISWETYMASLGYIVVCVDGRGTGGRGEAFEKCTYL
KIGVKEAKDQVETALYLGKQPYVDKDRIGIWGWSYGGYMTLMSMSEGTPV
FKAGVAVAAPTDWRFYDTIYTERFMRTPKENAEGYKESSAFTRADKLHGN
LLLVHGMADDNVHFQNCAEYAEHLVQLGKQFDMQVYTNRNHGIYGGNTRQ
HLYTRLTNFFLNNL

Ligand information

• Ligand ID: KYL
• InChI: InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m1/s1
• InChIKey: UHYCXSGUNAWVBW-CZNDPXEESA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN1CCc2cc(c(cc2[C@H]1Cc3ccc(cc3)Oc4cc(ccc4OC)C[C@@H]5c6cc(c(cc6CCN5C)OC)OC)OC)OC
  OpenEye OEToolkits 2.0.7: CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4cc(ccc4OC)CC5c6cc(c(cc6CCN5C)OC)OC)OC)OC
  CACTVS 3.385: COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)cc4
  CACTVS 3.385: COc1ccc(C[CH]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[CH]5N(C)CCc6cc(OC)c(OC)cc56)cc4
• Formula: C39 H46 N2 O6
• Name: (1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline
• ChEMBL: CHEMBL501861
• ZINC: ZINC000042805235
• PDB chain: 8hay Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8hay Microbial-host-isozyme analyses reveal microbial DPP4 as a potential antidiabetic target.
• Resolution: 2.74 Å
• Binding residue (original residue number in PDB): R113 E201 Y524 W605 H713 G714 R721
• Binding residue (residue number reindexed from 1): R91 E179 Y502 W583 H691 G692 R699
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Fri Nov 15 21:35:29 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 = '8hay', asym_id = 'A', bs = 'BS01', title = 'Microbial-host-isozyme analyses reveal microbial DPP4 as a potential antidiabetic target.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8hay', asym_id='A', bs='BS01', title='Microbial-host-isozyme analyses reveal microbial DPP4 as a potential antidiabetic target.')

   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 = '0006508,0008236', uniprot = '', pdbid = '8hay', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0006508,0008236', uniprot='', pdbid='8hay', 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>