Structure of PDB 4url Chain A Binding Site BS01

Receptor Information
>4url Chain A (length=364) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGLEAVRKRPGMYIGSTDKRGLHHLVYEIVDNSVDEVLNGYGNEIDVTIN
KDGSISIEDNGRGMPTGIHKSGKPTVEVIFTVLHAGHGVGASVVNALSEW
LEVEIHRDGNIYHQSFKNGGSPSSGLVKKGKTKKTGTKVTFKPDDTIFKA
STSFNFDVLSERLQESAFLLKNLKITLNDLRSGKERQEHYHYEEGIKEFV
SYVNEGKEVLHDVATFSGEANGIEVDVAFQYNDQYSESILSFVNNVRTKD
GGTHEVGFKTAMTRVFNDYARRINELKTDKNLDGNDIREGLTAVVSVRIP
EELLQFKSKLGTSEARSAVDSVVADKLPFYLEEKGQLSKSLVKKAIKAQQ
AREAARKAREDARS
Ligand information
Ligand IDXAM
InChIInChI=1S/C44H60Cl2N4O14/c1-16(2)33-35(53)29(41(56)50(33)42-38(59-10)37(62-23(9)51)36(20(6)61-42)64-43(47)57)34(52)28-18(4)11-13-24-25(14-12-17(3)27(24)28)63-26-15-44(58,39(54)21(7)60-26)22(8)49-40(55)32-31(46)30(45)19(5)48-32/h11,13,16,18,20-22,24-28,33,36-39,42,48,53-54,58H,3,12,14-15H2,1-2,4-10H3,(H2,47,57)(H,49,55)/t18-,20-,21+,22-,24-,25+,26-,27-,28-,33-,36+,37+,38+,39+,42+,44+/m0/s1
InChIKeyQOFXLOGWNULKEG-FHIRBROQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c([nH]1)C(=O)NC(C)C2(CC(OC(C2O)C)OC3CCC(=C)C4C3C=CC(C4C(=O)C5=C(C(N(C5=O)C6C(C(C(C(O6)C)OC(=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl
ACDLabs 12.01O=C(OC1C(OC)C(OC(C)C1OC(=O)N)N2C(=O)C(=C(O)C2C(C)C)C(=O)C6C(C=CC5C(OC3OC(C(O)C(O)(C3)C(NC(=O)c4c(Cl)c(Cl)c(n4)C)C)C)CC/C(=C)C56)C)C
CACTVS 3.370CO[C@@H]1[C@H](OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N2[C@@H](C(C)C)C(=C(C(=O)[C@H]3[C@@H](C)C=C[C@H]4[C@@H](CCC(=C)[C@H]34)O[C@H]5C[C@@](O)([C@H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[C@H](O)[C@@H](C)O5)C2=O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c([nH]1)C(=O)N[C@@H](C)[C@@]2(C[C@@H](O[C@@H]([C@H]2O)C)O[C@@H]3CCC(=C)[C@H]4[C@H]3C=C[C@@H]([C@@H]4C(=O)C5=C([C@@H](N(C5=O)[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)OC(=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl
CACTVS 3.370CO[CH]1[CH](OC(C)=O)[CH](OC(N)=O)[CH](C)O[CH]1N2[CH](C(C)C)C(=C(C(=O)[CH]3[CH](C)C=C[CH]4[CH](CCC(=C)[CH]34)O[CH]5C[C](O)([CH](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[CH](O)[CH](C)O5)C2=O)O
FormulaC44 H60 Cl2 N4 O14
Name(1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside;
Amycolamicin
ChEMBL
DrugBank
ZINCZINC000263620947
PDB chain4url Chain A Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4url Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		I46 N49 E53 D76 R79 M81 H86 T92 I96 L100 H101 G103 T168
Binding residue
(residue number reindexed from 1)		I29 N32 E36 D59 R62 M64 H69 T75 I79 L83 H84 G86 T137
Annotation score1
Binding affinityMOAD: ic50=500nM
PDBbind-CN: -logKd/Ki=6.30,IC50=500nM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Nov 24 17:05:30 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 = '4url', asym_id = 'A', bs = 'BS01', title = 'Structures of Kibdelomycin Bound to Staphylococc...rb and Pare Showed a Novel U-Shaped Binding Mode.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4url', asym_id='A', bs='BS01', title='Structures of Kibdelomycin Bound to Staphylococc...rb and Pare Showed a Novel U-Shaped Binding Mode.')
   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 = '0003677,0003918,0005524,0006265', uniprot = '', pdbid = '4url', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003677,0003918,0005524,0006265', uniprot='', pdbid='4url', 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>