Structure of PDB 4f3c Chain A Binding Site BS01

Receptor Information
>4f3c Chain A (length=230) Species: 904139 (Salmonella enterica subsp. enterica serovar Choleraesuis str. SCSA50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIGIIGAMEEEVTLLRDKIDNRQTITLGGCEIYTGQLNGTEVALLKSGI
GKVAAALGATLLLEHCKPDVIINTGSAGGLASTLKVGDIVVSDETRYHDA
DVTAFGYEYGQLPGCPAGFKADDKLIAAAESCIRELNLNAVRGLIVSGDA
FINGSVGLAKIRHNFPDAVAVEMEATAIAHVCHNFNVPFVVVRAISDVAD
QQSHLSFDEFLAVAAKQSTLMVETLVQKLA
Ligand information
Ligand IDBIG
InChIInChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
InChIKeyLTSUEVPGSXUJHT-OLZOCXBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
OpenEye OEToolkits 1.5.0CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.341CCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
CACTVS 3.341CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
ACDLabs 10.04S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
FormulaC16 H25 N5 O S
Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol;
butylthio-DADMe-Immucillin A
ChEMBLCHEMBL1231347
DrugBankDB07463
ZINCZINC000013648011
PDB chain4f3c Chain A Residue 301 [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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PDB4f3c Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Salmonella enterica with butyl-thio-DADMe-Immucillin-A
Resolution1.93 Å
Binding residue
(original residue number in PDB)		I50 S76 A77 G78 F151 I152 E172 M173 E174 D197 F207
Binding residue
(residue number reindexed from 1)		I50 S76 A77 G78 F151 I152 E172 M173 E174 D197 F207
Annotation score1
Binding affinityMOAD: Ki=1.5pM
PDBbind-CN: -logKd/Ki=11.82,Ki=1.5pM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Nov 24 12:23:46 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 = '4f3c', asym_id = 'A', bs = 'BS01', title = "Crystal structure of 5'-methylthioadenosine/S-ad...ella enterica with butyl-thio-DADMe-Immucillin-A "
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4f3c', asym_id='A', bs='BS01', title="Crystal structure of 5'-methylthioadenosine/S-ad...ella enterica with butyl-thio-DADMe-Immucillin-A ")
   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 = '0003824,0008782,0008930,0009116,0009164,0019509', uniprot = '', pdbid = '4f3c', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003824,0008782,0008930,0009116,0009164,0019509', uniprot='', pdbid='4f3c', 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>