Structure of PDB 4nbu Chain B Binding Site BS02

Receptor Information

>4nbu Chain B (length=244) Species: 161544 (Bacillus sp. SG-1)

HMSRLQDKVAIITGAANGIGLEAARVFMKEGAKVVIADFNEAAGKEAVEA
NPGVVFIRVDVSDRESVHRLVENVAERFGKIDILINNAGITRDSMLSKMT
VDQFQQVINVNLTGVFHCTQAVLPYMAEQGKGKIINTSSVTGTYGNVGQT
NYAAAKAGVIGMTKTWAKELARKGINVNAVAPGFTETAMVAEVPEKVIEK
MKAQVPMGRLGKPEDIANAYLFLASHESDYVNGHVLHVDGGIMM

Ligand information

• Ligand ID: CAA
• InChI: InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
• InChIKey: OJFDKHTZOUZBOS-CITAKDKDSA-N
• SMILES:
  CACTVS 3.341: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  CACTVS 3.341: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
  OpenEye OEToolkits 1.5.0: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
  ACDLabs 10.04: O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
• Formula: C25 H40 N7 O18 P3 S
• Name: ACETOACETYL-COENZYME A
• DrugBank: DB03059
• ZINC: ZINC000096014521
• PDB chain: 4nbu Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nbu Biochemical and Structural Studies of NADH-Dependent FabG Used To Increase the Bacterial Production of Fatty Acids under Anaerobic Conditions.
• Resolution: 1.34 Å
• Binding residue (original residue number in PDB): D99 K104 S145 N152 V153 Q155 Y158 F190 M195 K206
• Binding residue (residue number reindexed from 1): D93 K98 S139 N146 V147 Q149 Y152 F184 M189 K200
• Annotation score: 4

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Thu Dec 12 10:13:36 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 = '4nbu', asym_id = 'B', bs = 'BS02', title = 'Biochemical and Structural Studies of NADH-Depen...ction of Fatty Acids under Anaerobic Conditions. '

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4nbu', asym_id='B', bs='BS02', title='Biochemical and Structural Studies of NADH-Depen...ction of Fatty Acids under Anaerobic Conditions. ')

   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 = '4nbu', asym_id = 'B'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016491', uniprot='', pdbid='4nbu', 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>