Structure of PDB 6ji0 Chain E Binding Site BS04

Receptor Information
>6ji0 Chain E (length=3476) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVPPD
LSICTFVLEQSLSVRALQEMLANTFMMKTAQGGGHRTLLYGHAILLRHSY
SGMYLCCLSTSRSSTDKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKV
RVGDDLILVSVSSERYLHLSYLHVDAAFQQTLWSVAPISSGSEAAQGYLI
GGDVLRLLHGECLTVPSGEHEQRRTVHYEGGAVSVHARSLWRLETLRVAW
SGSHIRWGQPFRLRHVTTGKYLSLMEDKSLLLMDKEKADVKSTAFTFRSS
KEKRKEVDGMGTSEIKYGDSVCFIQHIGTGLWLTYQSSIQRKAIMHHEGH
MDDGLNLSRSQHEESRTARVIRSTVFLFNRFIRGLDALSKKAKASTVDLP
IESVSLSLQDLIGYFHPPDEHLEHEDKQNRLRALKNRQNLFQEEGMINLV
LECIDRLHVYSSVAGREAGESWKSILNSLYELLAALIRGNRKNCAQFSGS
LDWLISRLERLEASSGILEVLHCVLVESPEALNIIKEGHIKSIISLLDKH
GRNHKVLDVLCSLCVCHGVAVRSNQHLICDNLLPGRDLLLQTRLVNHVSS
MRPNIFLGKKWYYELMVDHTEPFVTAEATHLRVGWASTEGYSPYPGGGEE
WGGNGVGDDLFSYGFDGLHLWSGCIARTVSSPNQHLLRTDDVISCCLDLS
APSISFRINGQPVQGMFENFNIDGLFFPVVSFSAGIKVRFLLGEFKFLPP
PGYAPCYEAVLPKEKLKVEHSREYKQERTYTRDLLGPTVSAFTPIPVDTS
QIVLPPHLERIREKLAENIHELWVMNKIELGWQYGPVRDDNKRQHPCLVE
FSKLPEQERNYNLQMSLETLKTLLALGCHVGISDEHAYQLTSGYKPAPMD
LSFIKLTPSQEAMVDKLAENAHNVWARDRIRQRRNPRLVPYALLDDRTKK
SNKDSLREAVRTLLGYGYNLEARFRIFRAEKTYAVKAGRWYFEFEAVTAG
DMRVGWSRPGCQPDQELGSDERAFAFDGFKAQRWHQGNEHYGRSWQAGDV
VGCMVDMTEHTMMFTLNGEILLDDSGSELAFKDFDVGDGFIPVCSLGVAQ
VGRMNFGKDVSTLKYFTICGLQEGYEPFAVNTNRDITMWLSKRLPQFLQV
PSSHEHIEVTRIDVTQKSFGSQNSSTDIMFYRLSMPIECTYYYSVRIFPN
VWVGWITSDFHQYDTAFDLVTVTLGDEKGKVHESIKRSNYMVCANGLEIG
CVVGLLTFTANGKDLSTYYQVEPSTKLFPAVFAQATSPNVFQFEAGLFKS
EHKNPVPQCPPRLHVQFLSHVLWSRMPNQFLKVDVSRISERQGWLVQCLE
PLQFMSLHIPEENRSVDILELTEQEELLKFHYHTLRLYSAVCALGNHRVA
HALCSHVDEPQLLYAIENKYMPGLLRAGYYDLLIDIHLSSYATARLMMNN
EFIVPMTEETKSITLFPDGLPGIGLSTSLRPRMQFSSPSFVSINNECYQY
SPEFPLDILKAKTIQMLTEAVQEGSLHARDPVGGTTEFLFVPLIKLFYTL
LIMGIFHNEDLKHILQLIEPSGLLQMKLPEPVKLQMCLLLQYLCDCQVRH
RIEAIVAFSDDFVAKLQDNQRFRYNEVRDQLLDFHEDLMTHCGIELDSDL
TIRGRLLSLVEKVTYTLQQLISETMVRWAQESVIEDPELVRAMFVLLHRQ
YDGIGGLVRALPKTYTINGVSVEDTINLLASLGQIRSLLSVRMGKEEEKL
MIRGLGDIMNNKVFYQHPNLMRALGMHETVMEVMVNVLGFPKMVANCCRF
LCYFCRISRQNQKAMFDHLSYLLENSSVGLASPAMRGSTPLDVAAASVMD
NNELALALREPDLEKVVRYLAGCGPVEGERYLDFLRFAVFCNGESVEENA
NVVVRLLIRRGLLAAMEEAIKIGNAIMTFYAALIDLLGRCAEAIRIRSIL
RGDLVGVISIAFQFCPDHKAAMVLFLDRVYVQDFLLHLLGFLPDLRAAAS
LTDMALALNRYLCTAVLPLLFAGTEHHASLIDSLLHTVKGCSLTKAQRDS
IEVCLLSRPSMMQHLLRRLVFDVPLLNKMPLKLLTNHYERCWKYYCLPGG
ASEEELHLSRKLFWGIFDALYEQELFKLALPCLSAVAGALPPNFNPQPVD
TSNITIPEKLEYFINKYAEHSHDKWSMDKLANGWIYGEIYSDSSKVQPLM
KPYKLLSEKEKEIYRWPIKESLKTMLAWGWRIERTREGDAAHGYSPRAID
MSNVTLSRDLHAMAEMMAENYHNIWAKKKKLELESKGGGNHPLLVPYDTL
TAKEKAKDREKAQDILKFLQINGYAVSRGYFLSAASRPLCSGGHASNKEK
EMVFCKLGVLVRHRISLFGNDATLHILGQTLDARTVMKTGLESVKFLDNA
AEDLEKTMENLKQGQFTTTVALLPMLSSLFEHIGQHQFLEDVQVSCYRIL
TSLYALGTSVERQRSALGECLAAFAGAAFLETHLDKHNIYSYNLPRHRAV
NLFLQGYEKSWIETEEHYFEDKLIEDLAKPRVDPLHQLILLFSRTALTEK
CKLEEDFLYMAYADIMAKSCSFEEKEMEKQKLLYQQARLHDRGAAEMVLQ
TISASKGETGPMVAATLKLGIAILNGGNSTVQQKMLEYLKEKKDVGFFQS
LAGLMQSCSVLDLNAFERQNKAEGKVLQDDEFTCDLFRFLQLLCEGHNSD
FQNYLRTQTGNNTTVNIIISTVDYLLRVQESISDFYWYYSGKDVIDEQGQ
RNFSKAIQVAKQVFNTLTEYIQGPCTGNQQSLAHSRLWDAVVGFLHVFAH
MQMKLSQDSSQIELLKELMDLQKDMVVMLLSMLEGNVVNGTIGKQMVDML
VESSNNVEMILKFFDMFLKLKDLTSSDTFKEYDPDGKGVISKRDFHKAME
SHKHYTQSETEFLLSCAETDENETLDYEEFVKRFHEPAKDIGFNVAVLLT
NLSEHMPNDTRLQTFLELAESVLNYFQPFLGRIEIMGSAKRIERVYFEIS
ESSRTQWEKPQVKESKRQFIFDVVNEGGEKEKMELFVNFCEDTIFEMQLA
AQIIAYQQKLLNYFARNFYNMRMLALFVAFAINFILLFYKVSVHYVLEES
SGYMEPTLRILAILHTVISFFCIIGYYCLKVPLVIFKREKEVARKLEFDG
LYITEQPSEDDIKGQWDRLVINTQSFPNNYWDKFVKRKVMDKYGEFYGRD
RISELLGSAVLNSIDVKYQMWKLGVVFTDNSFLYLAWYMTMSVLGHYNNF
FFAAHLLDIAMGFKTLRTILSSVTHNGKQLVLTVGLLAVVVYLYTVVAFN
FFRKFYNKSEDGDTPDMKCDDMLTCYMFHMYVGVRAGGGIGDEIEDPAGD
EYEIYRIIFDITFFFFVIVILLAIIQGLIIDAFGELRDQQEQVKEDMETK
CFICGIGNDYFDTVPHGFETHTLQEHNLANYLFFLMYLINKDETEHTGQE
SYVWKMYQERCWEFFPAGDCFRKQYE
Ligand information
Ligand IDCFF
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cnc2N(C)C(=O)N(C)C(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2C)C)C
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)N(C(=O)N2C)C
FormulaC8 H10 N4 O2
NameCAFFEINE;
3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
ChEMBLCHEMBL113
DrugBankDB00201
ZINCZINC000000001084
PDB chain6ji0 Chain E Residue 5103 [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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PDB6ji0 Modulation of cardiac ryanodine receptor 2 by calmodulin.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		F3715 W4646 I4927
Binding residue
(residue number reindexed from 1)		F2572 W3181 I3439
Annotation score1
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 17:46:04 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 = '6ji0', asym_id = 'E', bs = 'BS04', title = 'Modulation of cardiac ryanodine receptor 2 by calmodulin.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6ji0', asym_id='E', bs='BS04', title='Modulation of cardiac ryanodine receptor 2 by calmodulin.')
   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 = '0005216,0005219,0005262,0005509,0006811,0006816,0006874,0016020,0055085,0070588', uniprot = '', pdbid = '6ji0', asym_id = 'E'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005216,0005219,0005262,0005509,0006811,0006816,0006874,0016020,0055085,0070588', uniprot='', pdbid='6ji0', asym_id='E')
    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>