Structure of PDB 4v8v Chain B Binding Site BS01

Receptor Information

>4v8v Chain B (length=2822) Species: 1773 (Mycobacterium tuberculosis)

AHALVDRLSAGEPYAVAFGGQGSAWLETLEELVSSAGIESELATLAGEAE
LLLEPVASELVVVRPIGFEPLQWVRALAAEEPVPSDKQLTSAAVSVPGVL
LTQIAAVRALARQGMDLTATPPVAVAGHSQGVLAVQALAAKGAKDVELLA
LAQLIGAAGTLVARRRGITVLGDRPPMVSVTNADPERIYELLEEFSSDVR
TVLPPVLSIRNGRRSVVITGTPEQLSRFELYCTQIAEKEEAERKNKLRGG
AVFAPVFDPVQVEVGFHTPRLSDGIEIVGRWAETVGLDVELAKELTESIL
VRQVDWVDEITELHEAGARWILDLGPGDILTRLTAPVIRGLGIGIVPAAT
RGGQRNLFTVGAVPEVARPWSSYAPTVVKLPDGSVKLETKFTRLTGRSPI
LLAGMTPTTVDAKIVAAAANAGHWAELAGGGQVTEQIFNDRIAELETLLE
PGRAIQFNTLFLDPYLWKLQVGGKRLVQRARQSGAPIDGLVVSAGIPDLE
EAVDIIDELNEVGISHVVFKPGTVEQIRSVIRIAAEVPTKPVIVHIEGGR
AGGHHSWEDLDDLLLATYSELRSRSNITICVGGGIGTPERSAEYLSGRWA
EVHGYPLMPIDGILVGTAAMATLEATTSPQVKQLLVETKGTEAWVGAGKA
ANGMASGRSQLGADIHEIDNAASRCGRLLDEVAGDADAVAERRDEIIAAM
AQTAKPYFGDVAEMTYLQWLRRYVELAIGDGNSTADTKRPDSPWLDITWR
DRFEQMLKRAEARLHPQDFGPIETLFDADADGERLLEDPEAAITALLQRY
PDAETVVLHPADVPFFVELCKTLGKPVNFVPVIDKDVRRWWRSDSLWQAH
DARYEADQVCVIPGTAAVAGITRVDEPVGELLDRFEQAAVDEVLGAGAEP
VEVLSRRQARRDASGPLAVVLDAPDVLWAGRMSVNPVHRIAAPTEWQVRE
GSDNRSASHPSTGARLEVADDQHVVLSVPLSGTWIEIRFTLTDVVRSGGA
PIVEVDDAATAMRAVLAIAAGVEGPENLPKVVDNTATVTVDWDPERVADH
TGVTATFGAPLAPTLTVVPDALVGRCWPAVFAAIGSAATEAGFPVIEGLL
SLVHLDHAARLLAELPKEPAEFTVTAKASAATDTEVGRVVPVSVEVRNAA
DGALLATLEERFAIRGRTGAAELTDPVRAGGAISDNATDTPRRRRRDVTV
GAPVDMRPFAVVSGDHNPIHTDRAAALLAGLEGPIVHGMWLSAAAQHVVT
ATDGKPVPPAKLIGWTARFLGMVKPGDQVDFRVDRVGIDVGAEVLEVSAR
IGSELVMAATARLAAPKTVYAFPGQGIQHKGMGMEVRARSKAARKVWDSA
DKFTRETLGFSVLHVVRDNPTSLIASGVHYHHPDGVLFLTQFTQVAMATV
AAAQVAEMREQGAFVEGAIACGHSVGEYTALACVSGVYELEALLEVVFHR
GSKMHDIVPRDELGRSNYRLAAIRPSQIDLDDADVKDFVAEISERTGEFL
EIVNFNLRGSQYAIAGTVAGLEALEEEIERRRQITGGKRSFILVPGIDVP
FHSSVLRVGVADFRRSLERVMPRDKDPELIIGRYIPNLVPRPFTLDRDFI
QEIRDLVPAEPLDEVLADYDTWRNEKPKELCRKVVIELLAWQFASPVRWI
ETQDLLFIEEAAGGLGVERFVEIGVKSAPTVAGLATNTLKLPEYSHSTVE
VLNSERDAAVLFATDSAALGEFAEKVTGPDGVLASAARLVLNQLGLSDVV
TTPEAATDAELIDLVTAELGSDWPRLVAPTFDARKAVVFDDRWASAREDL
VKLWLAEEGDIDAQWEQLSQRFEGTGHVVATQANWWQGKALAAGRNVHAS
LFGRIAAGAENPGKGRYSDEVAVVTGASKGSIAASVVGQLLDGGATVIAT
TSRLDDDRLAFYKQLYRDHARFDATLWVVPANMASYSDIDKLVEWVGTEQ
TESLGPQSIHLKDAQTPTLLFPFAAPRVAGDMSEVGSRAEMEMKVLLWAV
QRLISGLSKIGAERDIASRLHVVLPGSPNRGMFGGDGAYGEAKSALDALE
NRWSAEKSWAERVSLAHALIGWTKGTGLMGQNDAIVSAVEEAGVTTYTTD
EMAAMLLDLCTVETKVAAAGAPVKVDLTGGLGDIKIDMAELAAKAREEMS
GAADESDDEAPAGTIRALPSPPRGYNPAPAPEWDDLDVDPADLVVIVGGA
ELGPYGSSRTRFEMEVSGELSAAGVLELAWTTGMVKWEDDPKAGWYDTET
GELVPECEIVERYHDAVVERCGIREFVDDGAIDPDHASPLLVSVFLDKDF
TFVVSSEADARAFVQFDPEHTVARPLPDSSDWEVTRKAGTEIRVPRKTKL
SRTVGAQIPTGFDPTVWGISPDMASSIDRVALWNIVATVDAFLSSGFTPT
ELMRWVHPSQVASTQGTGMGGMTSMQTMYHGNLLGRAKPNDILQEVLPNV
VAAHVMQSYVGGYGAMVHPVGACATAAVSVEEGVDKIKLGKADLVIAGGF
DDLTLEAIIGFGDMAATADTEMMRAKGISDSKFSRANDRRRLGFLEAQGG
GTILLARGDLALKMGLPVLAVVGYAQSFADGVHTSIPAPGLGALGAARGG
RESTLARSLAQLGVGADDIAVISKHDTSTLANDPNETELHERIADSMGRA
PGNPLFIVSQKTLTGHAKGGAAVFQMMGLCQILRDGVIPPNRSLDCVDDE
LATSGHFVWVREPLDLRGKFPLKAGLVTSLGFGHVSGLVALVHPEAFIAA
LDPSEREDYRTRAEQRMLAGQRRLVSAIAGGRPMYEKPADRRFDHDVPEK
RQEAAMLLSTDARLGENDQYVL

Ligand information

• Ligand ID: FMN
• InChI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
• Formula: C17 H21 N4 O9 P
• Name: FLAVIN MONONUCLEOTIDE;
  RIBOFLAVIN MONOPHOSPHATE
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 4v8v Chain B Residue 4000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4v8v Structure and Conformational Variability of the Mycobacterium Tuberculosis Fatty Acid Synthase Multienzyme Complex.
• Resolution: 20.0 Å
• Binding residue (original residue number in PDB): G434 M435 T436 P437 L490 S523 K550 E577 A581 G613 G614 G646 T647 I892
• Binding residue (residue number reindexed from 1): G404 M405 T406 P407 L460 S493 K520 E547 A551 G583 G584 G616 T617 I862
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sun Nov 24 20:09:23 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 = '4v8v', asym_id = 'B', bs = 'BS01', title = 'Structure and Conformational Variability of the ...rculosis Fatty Acid Synthase Multienzyme Complex.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4v8v', asym_id='B', bs='BS01', title='Structure and Conformational Variability of the ...rculosis Fatty Acid Synthase Multienzyme Complex.')

   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 = '0004312,0004318,0005835,0006633,0016740,0016746', uniprot = '', pdbid = '4v8v', asym_id = 'B'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004312,0004318,0005835,0006633,0016740,0016746', uniprot='', pdbid='4v8v', 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>