Structure of PDB 6jrr Chain G Binding Site BS04

Receptor Information
>6jrr Chain G (length=3460) 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
GKYLSLMEDKSLLLMDKEKADVKSTAFTFRSSKERKEVDGMGTSEIKYGD
SVCFIQHIGTGLWLTYQSSIQRKAIMHHEGHMDDGLNLSRSQHEESRTAR
VIRSTVFLFNRFIRGLDALSKKAKASTVDLPIESVSLSLQDLIGYFHPPD
EHLEHEDKQNRLRALKNRQNLFQEEGMINLVLECIDRLHVYSSVAGREAG
ESWKSILNSLYELLAALIRGNRKNCAQFSGSLDWLISRLERLEASSGILE
VLHCVLVESPEALNIIKEGHIKSIISLLDKHGRNHKVLDVLCSLCVCHGV
AVRSNQHLICDNLLPGRDLLLQTRLVNHVSSMRPNIFLGKKWYYELMVDH
TEPFVTAEATHLRVGWASTEGYSPYPGGGEEWGGNGVGDDLFSYGFDGLH
LWSGCIARTVSSPNQHLLRTDDVISCCLDLSAPSISFRINGQPVQGMFEN
FNIDGLFFPVVSFSAGIKVRFLLGEFKFLPPPGYAPCYEAVLPKEKLKVE
HSREYKQERTYTRDLLGPTVSAFTPIPVDTSQIVLPPHLERIREKLAENI
HELWVMNKIELGWQYGPVRDDNKRQHPCLVEFSKLPEQERNYNLQMSLET
LKTLLALGCHVGISDEHAYQLTSGYKPAPMDLSFIKLTPSQEAMVDKLAE
NAHNVWARDRIRQRRNPRLVPYALLDDRTKKSNKDSLREAVRTLLGYGYN
LEARFRIFRAEKTYAVKAGRWYFEFEAVTAGDMRVGWSRPGCQPDQELGS
DERAFAFDGFKAQRWHQGNEHYGRSWQAGDVVGCMVDMTEHTMMFTLNGE
ILLDDSGSELAFKDFDVGDGFIPVCSLGVAQVGRMNFGKDVSTLKYFTIC
GLQEGYEPFAVNTNRDITMWLSKRLPQFLQVPSSHEHIEVTRIDVTQKSF
GSQNSSTDIMFYRLSMPIECTYYYSVRIFPNVWVGWITSDFHQYDTAFDL
VTVTLGDEKGKVHESIKRSNYMVCANNGLEIGCVVGLLTFTANGKDLSTY
YQVEPSTKLFPAVFAQATSPNVFQFEAGLFKSEHKNPVPQCPPRLHVQFL
SHVLWSRMPNQFLKVDVSRISERQGWLVQCLEPLQFMSLHIPEENRSVDI
LELTEQEELLKFHYHTLRLYSAVCALGNHRVAHALCSHVDEPQLLYAIEN
KYMPGLLRAGYYDLLIDIHLSSYATARLMMNNEFIVPMTEETKSITLFPD
PGIGLSTSLRPRMQFSSPSFVSINNECYQYSPEFPLDILKAKTIQMLTEA
VQEGSLHARDPVGGTTEFLFVPLIKLFYTLLIMGIFHNEDLKHILQLIEP
SGLLQMKLPEPVKLQMCLLLQYLCDCQVRHRIEAIVAFSDDFVAKLQDNQ
RFRYNEVMQALEEIRDQLLDFHEDLMTHCGIELDLTIRGRLLSLVEKVTY
TLQQLISETMVRWAQESVIEDPELVRAMFVLLHRQYDGIGGLVRALPKTY
TINGVSVEDTINLLASLGQIRSLLSVEEEKLMIRGLGDIMNNKVFYQHPN
LMRALGMHETVMEVMVNVLGPKMVANCCRFLCYFCRISRQNQKAMFDHLS
YLLENSSVTPLDVAAASVMDNNELALALREPDLEKVVRYLAGCGLPVEGE
RYLDFLRFAVFCNGESVEENANVVVRLLIRRPEGLLAAMEEAIKIGNAIM
TFYAALIDLLGRCAPEMHLIHAAKGEAIRIRSILRSLIPLGDLVGVISIA
FQFCPDHKAAMVLFLDRVYVQDFLLHLLEVGFLPDLRAAASLTDMALALN
RYLCTAVLPLLLFAGTEHHASLIDSLLHTVKGCSLTKAQRDSIEVCLLSP
SMMQHLLRRLVFDVPLLNKMPLKLLTNHYERCWKYYCLPGGASEEELHLS
RKLFWGIFDALYEQELFKLALPCLSAVAGALPNFNPQPVDTSNITIPEKL
EYFINKYAEHSHDKWSMDKLANGWIYGEIYSDSSKVQPLMKPYKLLSEKE
KEIYRWPIKESLKTMLAWGWRIERTREGDAAHGYSPRAIDMSNVTLSRDL
HAMAEMMAENYHNIWAKKKKLELESKGGGNHPLLVPYDTLTAKEKAKDRE
KAQDILKFLQINGYAVSRGYFLSAASRPLCSGGHASNKEKEMVFCKLGVL
VRHRISLFGNDATLHILGQTLDARTVMKTGLESVKFLDNAAEDLEKTMEN
LKQGQFTTTVALLPMLSSLFEHIGQHQFLEDVQVSCYRILTSLYALGTSV
ERQRSALGECLAAFAGAAFLETHLDKHNIYSPLYNLPRHRAVNLFLQGYE
KSWIETEEHYFEDKLIEDLAKPRVDPLHQLILLFSRTALTEKCKLEEDFL
YMAYADIMAKSCSFEEKEMEKQKLLYQQARLHDRGAAEMVLQTISASKGE
TGPMVAATLKLGIAILNGGNSTVQQKMLEYLKEKKDVGFFQSLAGLMQSC
SVLDLNAFERQNKAEGLGGEKVLQDDEFTCDLFRFLQLLCEGHNSDFQNY
LRTQTGNNTTVNIIISTVDYLLRVQESISDFYWYYSGKDVIDEQGQRNFS
KAIQVAKQVFNTLTEYIQGPCTGNQQSLAHSRLWDAVVGFLHVFAHMQMK
LSQDSSQIELLKELMDLQKDMVVMLLSMLEGNVVNGTIGKQMVDMLVESS
NNVEMILKFFDMFLKLKDLTSSDTFKEYDPDGKGVISKRDFHKAMESHKH
YTQSETEFLLSCATLDYEEFVKRFHEPAKDIGFNVAVLLTNLSEHMPNDT
RLQTFLELAESVLNYFQPFLGRIEIMGSAKRIERVYFEISESSRTQWEKP
QVKESKRQFIFDVVNEGGEKEKMELFVNFCEDTIFEMQLAAQIAYQQKLL
NYFARNFYNMRMLALFVAFAINFILLFYKVVHYVLEESSGYMEPTLRILA
ILHTVISFFCIIGYYCLKVPLVIFKREKEVARKLEFDGLYITEQPSEDDI
KGQWDRLVINTQSFPNNYWDKFVKRKVMDKYGEFYGRDRISELLGNSIDV
KYQMWKLGVVFTDNSFLYLAWYMTMSVLGHYNNFFFAAHLLDIAMGFKTL
RTILSSVTHNGKQLVLTVGLLAVVVYLYTVVAFNFFRKFYNKSEDGDTPD
MKCDDMLTCYMFHMYVGVRAGGGIGDEIEDPAGDEYEIYRIIFDITFFFF
VIVILLAIIQGLIIDAFGELRDQQEQVKEDMETKCFICGIGNDYFDTVPH
GFETHTLQEHNLANYLFFLMYLINKDETEHTGQESYVWKMYQERCWEFFP
AGDCFRKQYE
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 chain6jrr Chain G Residue 6003 [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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PDB6jrr Modulation of cardiac ryanodine receptor 2 by calmodulin.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		W4646 I4927 Y4945
Binding residue
(residue number reindexed from 1)		W3169 I3423 Y3441
Annotation score1
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 17:14:39 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 = '6jrr', asym_id = 'G', bs = 'BS04', title = 'Modulation of cardiac ryanodine receptor 2 by calmodulin.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6jrr', asym_id='G', 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 = '6jrr', asym_id = 'G'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005216,0005219,0005262,0005509,0006811,0006816,0006874,0016020,0055085,0070588', uniprot='', pdbid='6jrr', asym_id='G')
    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>