Structure of PDB 4rs2 Chain A Binding Site BS01

Receptor Information

>4rs2 Chain A (length=180) Species: 511145 (Escherichia coli str. K-12 substr. MG1655)

HHTDPALRALIRVEIPIDAPGIDALLRRSFESDAEAKLVHDLREDGFLTL
GLVATDDEGQVIGYVAFSPVDVQGEDLQWVGMAPLAVDEKYRGQGLARQL
VYEGLDSLNEFGYAAVVTLGDPALYSRFGFELAAHHDLRCRWPGTESAFQ
VHRLADDALNGVTGLVEYHEHFNRFGLCGR

Ligand information

• Ligand ID: COA
• InChI: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
• InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
  OpenEye OEToolkits 1.5.0: CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
• Formula: C21 H36 N7 O16 P3 S
• Name: COENZYME A
• ChEMBL: CHEMBL1213327
• DrugBank: DB01992
• ZINC: ZINC000008551087
• PDB chain: 4rs2 Chain A Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4rs2 1.55 Angstrom Crystal Structure of GNAT Family N-acetyltransferase (YhbS) from Escherichia coli in Complex with CoA.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): S21 F22 A78 V79 R84 G85 G87 L88 A89 R90 A115 L116 R119 C170
• Binding residue (residue number reindexed from 1): S29 F30 A86 V87 R92 G93 G95 L96 A97 R98 A123 L124 R127 C178
• Annotation score: 4

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 16 15:33:41 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 = '4rs2', asym_id = 'A', bs = 'BS01', title = '1.55 Angstrom Crystal Structure of GNAT Family N...(YhbS) from Escherichia coli in Complex with CoA.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4rs2', asym_id='A', bs='BS01', title='1.55 Angstrom Crystal Structure of GNAT Family N...(YhbS) from Escherichia coli in Complex with CoA.')

   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 = '0016747', uniprot = '', pdbid = '4rs2', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016747', uniprot='', pdbid='4rs2', 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>