Structure of PDB 4c70 Chain B Binding Site BS01

Receptor Information
>4c70 Chain B (length=414) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVT
KWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPE
VDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAA
VIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPI
EALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEE
HAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSP
ADIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGA
LESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSF
GFGGHNVALAFGRY
Ligand information
Ligand IDTLJ
InChIInChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,14H,2,5,7H2,1,3-4H3/b9-8+/t13-/m1/s1
InChIKeyFWXFBNQENPGUSS-MMQHEFTJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC1=C(O)[C](C)(SC1=O)C=C(C)C=C
OpenEye OEToolkits 1.7.6CCCC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O
CACTVS 3.385CCCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C
ACDLabs 12.01O=C1SC(/C=C(/C=C)C)(C(O)=C1CCC)C
OpenEye OEToolkits 1.7.6CCCC1=C(C(SC1=O)(C)C=C(C)C=C)O
FormulaC13 H18 O2 S
Name(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one
ChEMBLCHEMBL4437030
DrugBank
ZINCZINC000095921208
PDB chain4c70 Chain B Residue 1420 [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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PDB4c70 Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Q171 F237 V278 A279 P280 H311 T313 H345 F402 F404 G406
Binding residue
(residue number reindexed from 1)		Q169 F235 V276 A277 P278 H309 T311 H343 F400 F402 G404
Annotation score1
Binding affinityMOAD: Ki=305uM
PDBbind-CN: -logKd/Ki=3.52,Ki=305uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Nov 28 06:06:56 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 = '4c70', asym_id = 'B', bs = 'BS01', title = 'Structural Basis for the Recognition of Mycolic ... and Drug Target from Mycobacterium Tuberculosis '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4c70', asym_id='B', bs='BS01', title='Structural Basis for the Recognition of Mycolic ... and Drug Target from Mycobacterium Tuberculosis ')
   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 = '0016746', uniprot = '', pdbid = '4c70', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016746', uniprot='', pdbid='4c70', 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>