Structure of PDB 6jii Chain H Binding Site BS03

Receptor Information
>6jii Chain H (length=3508) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVPPD
LSICTFVLEQSLSVRALQEMLANGHRTLLYGHAILLRHSYSGMYLCCLST
SRKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSE
RYLHLSYLHVDAAFQQTLWSVAPISSAQGYLIGGDVLRLLHGECLTVPSG
EHEQRRTVHYEGGAVSVHARSLWRLETLRVAWSGSHIRWGQPFRLRHVTT
GKYLSLMEDKSLLLMDKEKADVKSTAFTFRSSKEKLRKEVDGMGTSEIKY
GDSVCFIQHIGTGLWLTYQSSIQRKAIMHHEGHMDDGLNLSRSQHEESRT
ARVIRSTVFLFNRFIRGLDALSKKAKTVDLPIESVSLSLQDLIGYFHPPD
EHLEHEDKQNRLRALKNRQNLFQEEGMINLVLECIDRLHVYSSVAGREAG
ESWKSILNSLYELLAALIRGNRKNCAQFSGSLDWLISRLERLEASSGILE
VLHCVLVESPEALNIIKEGHIKSIISLLDKHGRNHKVLDVLCSLCVCHGV
AVRSNQHLICDNLLPGRDLLLQTRLVNHVSSMRPNIFLGKKWYYELMVDH
TEPFVTAEATHLRVGWASTEGYSPYPGGGEEWGGNGVGDDLFSYGFDGLH
LWSGCIARTVSSPNQHLLRTDDVISCCLDLSAPSISFRINGQPVQGMFEN
FNIDGLFFPVVSFSAGIKVRFLLGEFKFLPPPGYAPCYEAVLPKEKLKVE
HSREYKQERTYTRDLLGPTVSAFTPIPVDTSQIVLPPHLERIREKLAENI
HELWVMNKIELGWQYGPVRDDNKRQHPCLVEFSKLPEQERNYNLQMSLET
LKTLLALGCHVGISDEHAYQLTSGYKPAPMDLSFIKLTPSQEAMVDKLAE
NAHNVWARDRIRQRRNPRLVPYALLDDRTKKSNKDSLREAVRTLLGYGYN
LEARFRIFRAEKTYAVKAGRWYFEFEAVTAGDMRVGWSRPGCQPDQELGS
DERAFAFDGFKAQRWHQGNEHYGRSWQAGDVVGCMVDMTEHTMMFTLNGE
ILLDDSGSELAFKDFDVGDGFIPVCSLGVAQVGRMNFGKDVSTLKYFTIC
GLQEGYEPFAVNTNRDITMWLSKRLPQFLQVPSSHEHIEVTRIDVTQKSF
GSQNSSTDIMFYRLSMPIECTYYYSVRIFPNVWVGWITSDFHQYDTAFDL
VTVTLGDEKGKVHESIKRSNYMVCANNNGLEIGCVVGLLTFTANGKDLST
YYQVEPSTKLFPAVFAQATSPNVFQFEAGLFKSEHKNPVPQCPPRLHVQF
LSHVLWSRMPNQFLKVDVSRISERQGWLVQCLEPLQFMSLHIPEENRSVD
ILELTEQEELLKFHYHTLRLYSAVCALGNHRVAHALCSHVDEPQLLYAIE
NKYMPGLLRAGYYDLLIDIHLSSYATARLMMNNEFIVPMTEETKSITLFP
DENKKHGLPGIGLSTSLRPRMQFSSPSFVSINNECYQYSPEFPLDILKAK
TIQMLTEAVQEGSLHARDPVGGTTEFLFVPLIKLFYTLLIMGIFHNEDLK
HILQLIEPSGLLQMKLPEPVKLQMCLLLQYLCDCQVRHRIEAIVAFSDDF
VAKLQDNQRFRYNEVMQALNECPCPEEIRDQLLDFHEDLMTHCGIELDLT
IRGRLLSLVEKVTYTLQQLISETMVRWAQESVIEDPELVRAMFVLLHRQY
DGIGGLVRALPKTYTINGVSVEDTINLLASLGQIRSLLSVEEEKLMIRGL
GDIMNNKVFYQHPNLMRALGMHETVMEVMVNVLGPKMVANCCRFLCYFCR
ISRQNQKAMFDHLSYLLENSSVGLASPAMRGSTPLDVAAASVMDNNELAL
ALREPDLEKVVRYLAGCGLPVEGERYLDFLRFAVFCNGESVEENANVVVR
LLIRRPEGLLAAMEEAIKIGNAIMTFYAALIDLLGRCAPEMHLIHAAKGE
AIRIRSILRSLIPLGDLVGVISIAFQFCPDHKAAMVLFLDRVYVQDFLLH
LLGFLPDLRAAASLTDMALALNRYLCTAVLPLLAGTEHHASLIDSLLHTV
KGCSLTKAQRDSIEVCLLSRPSMMQHLLRRLVFDVPLLNKMPLKLLTNHY
ERCWKYYCLPGGASEEELHLSRKLFWGIFDALYEQELFKLALPCLSAVAG
ALPPNFNPQPVDTSNITIPEKLEYFINKYAEHSHDKWSMDKLANGWIYGE
IYSDSSKVQPLMKPYKLLSEKEKEIYRWPIKESLKTMLAWGWRIERTREG
DAAHGYSPRAIDMSNVTLSRDLHAMAEMMAENYHNIWAKKKKLELESKGG
GNHPLLVPYDTLTAKEKAKDREKAQDILKFLQINGYAVSRGYFLSAASRP
LCSGGHASNKEKEMVFCKLGVLVRHRISLFGNDATLHILGQTLDARTVMK
TGLESVKFLDNAAEDLEKTMENLKQGQFTTTVALLPMLSSLFEHIGQHQF
LEDVQVSCYRILTSLYALGTSVERQRSALGECLAAFAGAAFLETHLDKHN
IYSSKQRKRAVVACFRMAPLYNLPRHRAVNLFLQGYEKSWIETEEHYFED
KLIEDLAKPRVDPLHQLILLFSRTALTEKCKLEEDFLYMAYADIMAKSCS
FEEKEMEKQKLLYQQARLHDRGAAEMVLQTISASKGETGPMVAATLKLGI
AILNGGNSTVQQKMLEYLKEKKDVGFFQSLAGLMQSCSVLDLNAFERQNK
AEGLGMKVLQDDEFTCDLFRFLQLLCEGHNSDFQNYLRTQTGNNTTVNII
ISTVDYLLRVQESISDFYWYYSGKDVIDEQGQRNFSKAIQVAKQVFNTLT
EYIQGPCTGNQQSLAHSRLWDAVVGFLHVFAHMQMKLSQDSSQIELLKEL
MDLQKDMVVMLLSMLEGNVVNGTIGKQMVDMLVESSNNVEMILKFFDMFL
KLKDLTSSDTFKEYDPDGKGVISKRDFHKAMESHKHYTQSETEFLLSCAE
TDENETLDYEEFVKRFHEPAKDIGFNVAVLLTNLSEHMPNDTRLQTFLEL
AESVLNYFQPFLGRIEIMGSAKRIERVYFEISESSRTQWEKPQVKESKRQ
FIFDVVNEGGEKEKMELFVNFCEDTIFEMQLAAQIIAYQQKLLNYFARNF
YNMRMLALFVAFAINFILLFYKVSVHYVLEESSGYMEPTLRILAILHTVI
SFFCIIGYYCLKVPLVIFKREKEVARKLEFDGLYITEQPSEDDIKGQWDR
LVINTQSFPNNYWDKFVKRKVMDKYGEFYGRDRISELLGSAVLNSIDVKY
QMWKLGVVFTDNSFLYLAWYMTMSVLGHYNNFFFAAHLLDIAMGFKTLRT
ILSSVTHNGKQLVLTVGLLAVVVYLYTVVAFNFFRKFYNKSEDGDTPDMK
CDDMLTCYMFHMYVGVRAGGGIGDEIEDPAGDEYEIYRIIFDITFFFFVI
VILLAIIQGLIIDAFGELRDQQEQVKEDMETKCFICGIGNDYFDTVPHGF
ETHTLQEHNLANYLFFLMYLINKDETEHTGQESYVWKMYQERCWEFFPAG
DCFRKQYE
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 chain6jii Chain H Residue 6002 [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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PDB6jii Modulation of cardiac ryanodine receptor 2 by calmodulin.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		W4646 I4927 Y4945
Binding residue
(residue number reindexed from 1)		W3213 I3471 Y3489
Annotation score1
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 17:45:30 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 = '6jii', asym_id = 'H', bs = 'BS03', title = 'Modulation of cardiac ryanodine receptor 2 by calmodulin.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6jii', asym_id='H', bs='BS03', 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 = '6jii', asym_id = 'H'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005216,0005219,0005262,0005509,0006811,0006816,0006874,0016020,0055085,0070588', uniprot='', pdbid='6jii', asym_id='H')
    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>