Structure of PDB 8a8o Chain B Binding Site BS01

Receptor Information
>8a8o Chain B (length=544) Species: 523845 (Methanothermococcus thermolithotrophicus DSM 2095) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVKKIFTDILIIGGGAAGCQAAIRAKEIDKNLDVLIVEKANIIRSGCLA
AGVNAINAYLNEGETPESYVEYVKKESSGLIREDLTYTIGKRLNKMAKKL
EEYGLPIQKDGKRSIKINGESIKPILAEATLKAGVKVLNNTIATNYILKD
ETVCGAYAFSIKENKFYVIMAKAVICTTGGASGIYKPNNPGAARHKMWYS
PFNTGAGFAMGLRAGAEMTTFEMRFIALRVKDVISPTGTIVSQINALGEK
YMEKYENNTTPMRLYATLIENLEGRGPCYLDTRGISDEDVQKLKEAYLSM
SPGIILKWKDEKINPKNTPIEICGSEPYIVGGHGQAGYWVDINRKTTLEG
LYAAGDVVGGSPKKYVTGCMAEGEIAVEAAIEYIKSMENDIEIDEQEIAK
EIDRVFYPLNNKKGEFSPDEIEERMQKVMDEYAGGISSYYRVNESKLLIA
RELLKAIEEDLSKIKVRNRYELMKYHEVVDRILVARAVVEHLLYRKETRW
KCYQERVDYPEIDDNWFKFINSKYNSQTNDIEIIEREYEKFNPV
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8a8o Chain B Residue 601 [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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PDB8a8o How a methanogen assimilates sulfate: Structural and functional elucidation of the complete sulfate-reduction pathway.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		G14 G16 A17 A18 E39 K40 S46 G47 C48 V53 N54 A55 N57 A151 T185 T186 W206 N211 G368 D369 V379 C382
Binding residue
(residue number reindexed from 1)		G14 G16 A17 A18 E39 K40 S46 G47 C48 V53 N54 A55 N57 A143 T177 T178 W198 N203 G355 D356 V366 C369
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 15 21:42:54 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 = '8a8o', asym_id = 'B', bs = 'BS01', title = 'How a methanogen assimilates sulfate: Structural...dation of the complete sulfate-reduction pathway.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8a8o', asym_id='B', bs='BS01', title='How a methanogen assimilates sulfate: Structural...dation of the complete sulfate-reduction pathway.')
   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 = '8a8o', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016491', uniprot='', pdbid='8a8o', asym_id='B')
    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>