Structure of PDB 4rjk Chain H Binding Site BS02

Receptor Information

>4rjk Chain H (length=548) Species: 1415167 (Bacillus subtilis PY79)

KNRGAELVVDCLVEQGVTHVFGIPGAKIDAVFDALQDKGPEIIVARHEQN
AAFMAQAVGRLTGKPGVVLVTSGPGASNLATGLLTANTEGDPVVALAGNV
IRADRLKRTHQSLDNAALFQPITKYSVEVQDVKNIPEAVTNAFRIASAGQ
AGAAFVSFPQDVVNEVTNTKNVRAVAAPKLGPAADDAISAAIAKIQTAKL
PVVLVGMKGGRPEAIKAVRKLLKKVQLPFVETYQAAGTLSRDLEDQYFGR
IGLFRNQPGDLLLEQADVVLTIGYDPIEYDPKFWNGDRTIIHLDEIIADI
DHAYQPDLELIGDIPSTINHIEHDAVKVEFAEREQKILSDLKQYMHEGEQ
VPADWKSDRAHPLEIVKELRNAVDDHVTVTCDIGSHAIWMSRYFRSYEPL
TLMISNGMQTLGVALPWAIGASLVKPGEKVVSVSGDGGFLFSAMELETAV
RLKAPIVHIVWNDSTYDMVAFQQLKKYNRTSAVDFGNIDIVKYAESFGAT
GLRVESPDQLADVLRQGMNAEGPVIIDVPVDYSDNINLASDKLPKEFG

Ligand information

• Ligand ID: TDL
• InChI: InChI=1S/C15H22N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,22H,4-5,7H2,1-3H3,(H5-,16,17,18,20,21,23,24,25,26,27)/p+1/t15-/m1/s1
• InChIKey: TVDSMGSBVYONNB-OAHLLOKOSA-O
• SMILES:
  OpenEye OEToolkits 1.7.5: Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)(C(=O)O)O)CCOP(=O)(O)OP(=O)(O)O
  OpenEye OEToolkits 1.7.5: Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](C)(C(=O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O
  CACTVS 3.385: Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)C(O)=O)c(N)n1
  CACTVS 3.385: Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)C(O)=O)c(N)n1
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(C(=O)O)C
• Formula: C15 H23 N4 O10 P2 S
• Name: 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM;
  2-LACTYLTHIAMIN DIPHOSPHATE
• ZINC: ZINC000016051990
• PDB chain: 4rjk Chain H Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4rjk Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): I398 G399 S400 H401 L426 G450 D451 G452 G453 T480 Y481 D482 M483 V484 Y547
• Binding residue (residue number reindexed from 1): I383 G384 S385 H386 L411 G435 D436 G437 G438 T465 Y466 D467 M468 V469 Y532
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 23 09:04:14 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 = '4rjk', asym_id = 'H', bs = 'BS02', title = 'Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4rjk', asym_id='H', bs='BS02', title='Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.')

   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 = '0000287,0003824,0003984,0030976,0034077', uniprot = '', pdbid = '4rjk', asym_id = 'H'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000287,0003824,0003984,0030976,0034077', uniprot='', pdbid='4rjk', asym_id='H')

    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>