Structure of PDB 3abw Chain D Binding Site BS01

Receptor Information
>3abw Chain D (length=259) Species: 348780 (Natronomonas pharaonis DSM 2160) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVTQRELFEFVLNDPLLASSLYINIALAGLSILLFVFMTRGLDDPRAKLI
AVSTILVPVVSIASYTGLASGLTISVLEMPAGHFAEGSSVMLGGEEVDGV
VTMWGRYLTWALSTPMILLALGLLAGSNATKLFTAITFDIAMCVTGLAAA
LTTSSHLMRWFWYAISCACFIVVLYILLVEWAQDAKAAGTADIFSTLKLL
TVVMWLGYPIVWALGVEGVAVLPVGYTSWAYSALDIVAKYIFAFLLLNYL
TSNEGVVSG
Ligand information
Ligand ID22B
InChIInChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20?,33-31+,34-32?,39-21+,40-22+,41-25+,42-26?,43-29+,44-30?/t45-,46?/m1/s1
InChIKeyUVCQMCCIAHQDAF-CUMPQFAQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O
CACTVS 3.341CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O
ACDLabs 10.04OC(CCC(/C=C\C(=C\C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(CCC(O)(C)C)C(O)(C)C)C)C)C)C)C)C)C(O)(C)C)(C)C
OpenEye OEToolkits 1.5.0CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O
CACTVS 3.341CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=C[CH](CCC(C)(C)O)C(C)(C)O
FormulaC50 H76 O4
NameBACTERIORUBERIN
ChEMBL
DrugBank
ZINC
PDB chain3abw Chain A Residue 300 [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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PDB3abw Binding mode of azide ion to pharaonis halorhodopsin
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F155 V189
Binding residue
(residue number reindexed from 1)		F138 V172
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 23 00:27:27 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 = '3abw', asym_id = 'D', bs = 'BS01', title = 'Binding mode of azide ion to pharaonis halorhodopsin'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3abw', asym_id='D', bs='BS01', title='Binding mode of azide ion to pharaonis halorhodopsin')
   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 = '0005216,0006811,0016020', uniprot = '', pdbid = '3abw', asym_id = 'D'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005216,0006811,0016020', uniprot='', pdbid='3abw', asym_id='D')
    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>