Structure of PDB 3v7c Chain A Binding Site BS01

Receptor Information

>3v7c Chain A (length=322) Species: 553596 (Staphylococcus aureus A9781)

SKYSQDVLQLLYKNKPNYISGQSIAESLNISRTAVKKVIDQLKLEGCKID
SVNHKGHLLQQLPDIWYQGIIDQYTKSSALFDFSEVYDSIDSTQLAAKKS
LVGNQSSFFILSDEQTKGRGRFNRHWSSSKGQGLWMSVVLRPNVAFSMIS
KFNLFIALGIRDAIQHFSQDEVKVKWPNDIYIDNGKVCGFLTEMVANNDG
IEAIICGIGINLTQQLENFDESIRHRATSIQLHDKNKLDRYQFLERLLQE
IEKRYNQFLTLPFSEIREEYIAASNIWNRTLLFTENDKQFKGQAIDLDYD
GYLIVRDEAGESHRLISADIDF

Ligand information

• Ligand ID: C77
• InChI: InChI=1S/C25H34N10O4S/c1-25(2)38-19-15(37-23(20(19)39-25)35-12-29-18-21(26)27-11-28-22(18)35)9-34-8-13(32-33-34)6-4-3-5-7-16-17-14(10-40-16)30-24(36)31-17/h8,11-12,14-17,19-20,23H,3-7,9-10H2,1-2H3,(H2,26,27,28)(H2,30,31,36)/t14-,15+,16-,17-,19+,20+,23+/m0/s1
• InChIKey: JOAMEQGLLLPUCO-SGEVEQOLSA-N
• SMILES:
  CACTVS 3.370: CC1(C)O[C@@H]2[C@@H](Cn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)O[C@H]([C@@H]2O1)n6cnc7c(N)ncnc67
  OpenEye OEToolkits 1.7.6: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)Cn5cc(nn5)CCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C
  ACDLabs 12.01: O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CC7OC(n4c5ncnc(N)c5nc4)C6OC(OC67)(C)C
  OpenEye OEToolkits 1.7.6: CC1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)Cn5cc(nn5)CCCCCC6C7C(CS6)NC(=O)N7)C
  CACTVS 3.370: CC1(C)O[CH]2[CH](Cn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)O[CH]([CH]2O1)n6cnc7c(N)ncnc67
• Formula: C25 H34 N10 O4 S
• Name: 5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
• ZINC: ZINC000098208729
• PDB chain: 3v7c Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3v7c Selective inhibition of biotin protein ligase from Staphylococcus aureus.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): S93 T94 Q116 G119 R120 G121 R122 R125 W127 S128 M137 K187 G190 F191 G208 I209 G210 N212 I224 R227
• Binding residue (residue number reindexed from 1): S92 T93 Q115 G118 R119 G120 R121 R124 W126 S127 M136 K186 G189 F190 G207 I208 G209 N211 I223 R226
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.74,Ki=1.83uM

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sun Nov 24 10:28:50 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 = '3v7c', asym_id = 'A', bs = 'BS01', title = 'Selective inhibition of biotin protein ligase from Staphylococcus aureus.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3v7c', asym_id='A', bs='BS01', title='Selective inhibition of biotin protein ligase from Staphylococcus aureus.')

   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 = '0004077,0006355,0036211', uniprot = '', pdbid = '3v7c', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004077,0006355,0036211', uniprot='', pdbid='3v7c', 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>