Structure of PDB 6fp4 Chain A Binding Site BS03

Receptor Information
>6fp4 Chain A (length=587) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSN
GSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESK
YDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCV
NVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHI
GSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIIL
ATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFL
ASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQL
KVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETV
GVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARR
LFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNF
KPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAI
KMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPI
Ligand information
Ligand ID250
InChIInChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/t9-/m1/s1
InChIKeyGIZQLVPDAOBAFN-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
OpenEye OEToolkits 1.5.0C1CN(CCN1CCO)CC(CS(=O)(=O)O)O
OpenEye OEToolkits 1.5.0C1CN(CCN1CCO)C[C@H](CS(=O)(=O)O)O
CACTVS 3.341OCCN1CCN(CC1)C[CH](O)C[S](O)(=O)=O
CACTVS 3.341OCCN1CCN(CC1)C[C@@H](O)C[S](O)(=O)=O
FormulaC9 H20 N2 O5 S
Name(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
ChEMBL
DrugBank
ZINCZINC000095953051
PDB chain6fp4 Chain A Residue 606 [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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PDB6fp4 Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
Resolution2.501 Å
Binding residue
(original residue number in PDB)		G323 F324 P439 Y466 S467 N468 V469
Binding residue
(residue number reindexed from 1)		G318 F319 P434 Y461 S462 N463 V464
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Dec 3 05:36:14 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 = '6fp4', asym_id = 'A', bs = 'BS03', title = 'Fragment-Based Discovery of a Regulatory Site in... Reductase Acting as "Doorstop" for NADPH Entry. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6fp4', asym_id='A', bs='BS03', title='Fragment-Based Discovery of a Regulatory Site in... Reductase Acting as "Doorstop" for NADPH Entry. ')
   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 = '0004791,0016491,0016668,0045454,0050660', uniprot = '', pdbid = '6fp4', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004791,0016491,0016668,0045454,0050660', uniprot='', pdbid='6fp4', 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>