Structure of PDB 2x24 Chain A Binding Site BS02

Receptor Information

>2x24 Chain A (length=654) Species: 9913 (Bos taurus)

LQAKRFQAQSLGTTYVYDFPEMFRQALFKMWPSPDKYPKDILTYTELVLD
PQGQLVEMNRLPGGNEVGMVAFKMTLKTLEYPEGRDIILISNDITFRIGS
FGPGEDLLYLRASELARAEGIPRVYLAANSGARIGLAEEIKHMFQVAWVD
PEDPHKGIKYLYLTPQDYTRISSLNSVHCKHVEEDGESRYVITDIIGKEE
GLGVENLRGSGMIAGETSQDYDEIVTISMVSCRALGIGAYLVRLGQRVIQ
VENSHIILTGATALNKVLGRDVYTSNNQLGGVQIMHHNGVSHVTVPDDFE
GVCTILEWLSYMPKDNRSPVPVVTPKDPIDREIEFQPSRGPYDPRWLLAG
RPHPTLKGSWQSGFFDQGSFKEIMVPWAQTVVTGRARLGGIPVGVIAAET
RTVELVVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAIKDFNREKLPL
MIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRKYRQPVLIYIPPYAEVRG
GSWAVMDTSINPLCIEMYADRESRASVLEPEGTVEIKYQKKDLVKTIRRL
DPISKQLKAREDLLLPMYHQVALHFADLHDTAGRMLEKGVIYDILEWKTA
RSFLYWRLRRLLLESQVKQVQSMLRRWFVETEGAVKAYLWDNNQTVVQWL
EAHG

Ligand information

• Ligand ID: X24
• InChI: InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-22-10-8-21(9-11-22)18-32-28(35)25-16-27(23-14-12-20(17-31)13-15-23)34-26-7-5-4-6-24(25)26/h4-7,12-16,21-22H,8-11,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t21-,22-
• InChIKey: XMVDERVZJOZBTJ-HZCBDIJESA-N
• SMILES:
  CACTVS 3.352: CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4
  ACDLabs 10.04: O=C(OC(C)(C)C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3ccc(cc3)CN
  OpenEye OEToolkits 1.6.1: CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN
  CACTVS 3.352: CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4
• Formula: C30 H38 N4 O3
• Name: TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE
• ChEMBL: CHEMBL1615283
• PDB chain: 2x24 Chain B Residue 1714

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2x24 Design of Small Molecule Inhibitors of Acetyl-Coa Carboxylase 1 and 2 Showing Reduction of Hepatic Malonyl-Coa Levels in Vivo in Obese Zucker Rats.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): T285 A289 L290 K292 V293 L294
• Binding residue (residue number reindexed from 1): T259 A263 L264 K266 V267 L268
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.48,IC50=0.33uM

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Fri Nov 22 15:23:52 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 = '2x24', asym_id = 'A', bs = 'BS02', title = 'Design of Small Molecule Inhibitors of Acetyl-Co...Malonyl-Coa Levels in Vivo in Obese Zucker Rats. '

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='2x24', asym_id='A', bs='BS02', title='Design of Small Molecule Inhibitors of Acetyl-Co...Malonyl-Coa Levels in Vivo in Obese Zucker Rats. ')

   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 = '0003989,0016874', uniprot = '', pdbid = '2x24', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003989,0016874', uniprot='', pdbid='2x24', asym_id='A')

    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>