Structure of PDB 7ehe Chain B Binding Site BS04

Receptor Information

>7ehe Chain B (length=581) Species: 5544 (Trichoderma harzianum)

MDESFIGKSGGEIFHEMMLRQGVKHIFGYPGGAILPVFDAIYNSKHFDFI
LPRHEQGAGHMAEGYARASGKPGVVVVTSGPGATNVITPMQDALSDGTPM
VVFCGQVPTAAIADVVGISRACTKWNVMVKSVAELPRRINEAFEIATSGR
PGPVLVDLPKDVTAGILRRAIPELSTQQLNASIKRAADLINMGKKPVIYA
GQGVIQSEGGPELLKELADKASIPVTTTLHGLGAFDELDEKSLHMLGMHG
AAYANMAMQQADVIIALGSRFDDRVTGVVSKFAPAARQAAAEGRGGIIHF
EIMPKNINKVVQATEAVEGDVGANMKLLIPQVKAKTMEDRKEWFDAIKGW
KKKYPLSHYQRTGLIKPQTVMEEISNLTADRKDKTYIATGVGQHQMWVAQ
HFRWRHPRSMITSGGLGTMGYGLPAAIGAKVAQPDALVIDVDGDASFNMT
LTELSTAAQFNIGVKVVVLNNEEQGMVTQWQNLFYEDRYSHTHQRNPDFM
KLADAMGIQHQRVAEPDKLVDALKWLINTDGPALLEVVTDKKVPVLPMVP
AGSALHEFLVFDPEKDKQRRELMKERTKGVH

Ligand information

• Ligand ID: TZD
• InChI: InChI=1S/C12H18N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)
• InChIKey: ZGJUYGIRPQSCFA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C1SC(=C(N1Cc2c(nc(nc2)C)N)C)CCOP(=O)(O)OP(=O)(O)O
  CACTVS 3.341: Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1
  OpenEye OEToolkits 1.5.0: Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=O)(O)O)C
  CACTVS 3.341: Cc1ncc(CN2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1
  OpenEye OEToolkits 1.5.0: Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCOP(=O)(O)OP(=O)(O)O)C
• Formula: C12 H18 N4 O8 P2 S
• Name: 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
  THIAMIN THIAZOLONE DIPHOSPHATE
• ChEMBL: CHEMBL403021
• ZINC: ZINC000013540298
• PDB chain: 7ehe Chain B Residue 703

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ehe Harzianic Acid from Trichoderma afroharzianum Is a Natural Product Inhibitor of Acetohydroxyacid Synthase.
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): Q500 H501 G524 M526 G550 D551 A552 S553 E580 Q581 G582 M583 V584
• Binding residue (residue number reindexed from 1): Q393 H394 G417 M419 G443 D444 A445 S446 E473 Q474 G475 M476 V477
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 23 04:19:04 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 = '7ehe', asym_id = 'B', bs = 'BS04', title = 'Harzianic Acid from Trichoderma afroharzianum Is...l Product Inhibitor of Acetohydroxyacid Synthase.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7ehe', asym_id='B', bs='BS04', title='Harzianic Acid from Trichoderma afroharzianum Is...l Product Inhibitor of Acetohydroxyacid 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 = '0000287,0003824,0003984,0009082,0030976,0050660', uniprot = '', pdbid = '7ehe', asym_id = 'B'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000287,0003824,0003984,0009082,0030976,0050660', uniprot='', pdbid='7ehe', 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>