Structure of PDB 8jjr Chain b Binding Site BS31

Receptor Information
>8jjr Chain b (length=659) Species: 2950 (Symbiodinium sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGRCATSRYLQVMGSIHDIESYFALDNTLSLNLQIFTAHWGHLAIILMWI
SGNLYHIASNANYSLWIKNPIPSMPIAHNIWDPHFTSSTSTPYSHTTTAA
VLIAYSGIYNQLYTSGFSTVNQIYKATFAFSCLAVISILLAKIHIRTHSE
VLHNSATHASQIPSFFQLLYFLDVGISSINIRLNFHTGVLVGFFSIAYTG
HLLDVAIPASRAPLSHTSLSYLTFFGGLKSDTASLYLTDIAHHHLAIGVI
FVYIGHLYSSCSTALGTYIRDMLYTSAIYMFQIKSLHLALSLALAGCAVL
TSATAQHIYSLTPYFYLSYDYVTSVTLYVHHSYIASFLAIASHAHAAITL
VRDWVAPLELESSCTIARIHTHKAAIISHLSWVSLWLGFHTLAIYSHNDT
NMAFGSPSKQILIEPTNAQLIQESSGKALYSFAINSFGSFIYPIGPGDLY
VHHAIALGLHVTVLILLKGALEARGSKLMPDKMEHSFGFSCDGPGRGGTC
DISAWDCFYLAMFWMLNTNAWIDFYFHYKYLAPRQFSESSTYLESWFRDY
LWFNSAPLIRAYSALGTNDLSVQAWFFLLTHLAWATGFMFLISWRGYWQE
LIDIILYMHLKTPILIDLWNGGVYTPLALSIVQARFIGLVHFTAGLILTY
PPFIISTTS
Ligand information
Ligand IDCLA
InChIInChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
InChIKeyATNHDLDRLWWWCB-AENOIHSZSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
ACDLabs 12.01O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
FormulaC55 H72 Mg N4 O5
NameCHLOROPHYLL A
ChEMBL
DrugBankDB02133
ZINC
PDB chain8jjr Chain b Residue 723 [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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PDB8jjr Architecture of symbiotic dinoflagellate photosystem I-light-harvesting supercomplex in Symbiodinium.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W389 L390 P418 T419 N420 A421 L459 H462 H463
Binding residue
(residue number reindexed from 1)		W386 L387 P415 T416 N417 A418 L449 H452 H453
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 29 08:36:26 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 = '8jjr', asym_id = 'b', bs = 'BS31', title = 'Architecture of symbiotic dinoflagellate photosy... I-light-harvesting supercomplex in Symbiodinium.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8jjr', asym_id='b', bs='BS31', title='Architecture of symbiotic dinoflagellate photosy... I-light-harvesting supercomplex in Symbiodinium.')
   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 = '0009579,0015979,0016020', uniprot = '', pdbid = '8jjr', asym_id = 'b'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0009579,0015979,0016020', uniprot='', pdbid='8jjr', asym_id='b')
    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>