Structure of PDB 6jhn Chain E Binding Site BS03

Receptor Information
>6jhn 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
TIRGRLLSLVEKVTYLTLQQLISETMVRWAQESVIEDPELVRAMFVLLHR
QYDGIGGLVRALPKTYTINGVSVEDTINLLASLGQIRSLLSVRMGKEEEK
LMIRGLGDIMNNKVFYQHPNLMRALGMHETVMEVMVNVLGFPKMVANCCR
FLCYFCRISRQNQKAMFDHLSYLLENSSVGLASPAMRGSTPLDVAAASVM
DNNELALALREPDLEKVVRYLAGCGPVEGERYLDFLRFAVFCNGESVEEN
ANVVVRLLIRRPEGLLAAMEEAIKIGNAIMTFYAALIDLLGRCAEAIRIR
SILRSGDLVGVISIAFCPDHKAAMVLFLDRVYVQDFLLHLLGFLPDLRAA
ASLTDMALALNRYLCTAVLPLLLFAGTEHHASLIDSLLHTVKGCSLTKAQ
RDSIEVCLLSRPSMMQHLLRRLVFDVPLLNKMPLKLLTNHYERCWKYYCL
PGGASEEELHLSRKLFWGIFDALYEQELFKLALPCLSAVAGALPPNFNPQ
PVDTSNITIPEKLEYFINKYAEHSHDKWSMDKLANGWIYGEIYSDSSKVQ
PLMKPYKLLSEKEKEIYRWPIKESLKTMLAWGWRIERTREGDHGYSPRAI
DMSNVTLSRDLHAMAEMMAENYHNIWAKKKKLELESKGGGNHPLLVPYDT
LTAKEKAKDREKAQDILKFLQINGYAVSRGYFLSAASRPLCSGGHASNKE
KEMVFCKLGVLVRHRISLFGNDATLHILGQTLDARTVMKTGLESVKFLDN
AAEDLEKTMENLKQGQFTTTVALLPMLSSLFEHIGQHQFLEDVQVSCYRI
LTSLYALGTSVERQRSALGECLAAFAGAAFLETHLDKHNIYSYNLPRHRA
VNLFLQGYEKSWIETEEHYFEDKLIEDLAKPRVDPLHQLILLFSRTALTE
KCKLEEDFLYMAYADIMAKSCSFEEKEMEKQKLLYQQARLHDRGAAEMVL
QTISASKGETGPMVAATLKLGIAILNGGNSTVQQKMLEYLKEKKDVGFFQ
SLAGLMQSCSVLDLNAFERQNKAEGKVLQDDEFTCDLFRFLQLLCEGHNS
DFQNYLRTQTGNNTTVNIIISTVDYLLRVQESISDFYWYYSGKDVIDEQG
QRNFSKAIQVAKQVFNTLTEYIQGPCTGNQQSLAHSRLWDAVVGFLHVFA
HMQMKLSQDSSQIELLKELMDLQKDMVVMLLSMLEGNVVNGTIGKQMVDM
LVESSNNVEMILKFFDMFLKLKDLTSSDTFKEYDPDGKGVISKRDFHKAM
ESHKHYTQSETEFLLSCAETDENETLDYEEFVKRFHEPAKDIGFNVAVLL
TNLSEHMPNDTRLQTFLELAESVLNYFQPFLGRIEIMGSAKRIERVYFEI
SESSRTQWEKPQVKESKRQFIFDVVNEGGEKEKMELFVNFCEDTIFEMQL
AAQIIAYQQKLLNYFARNFYNMRMLALFVAFAINFILLFYKVVHYVLEES
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 chain6jhn Chain E 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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PDB6jhn Molecular basis for allosteric regulation of the type 2 ryanodine receptor channel gating by key modulators.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		W4646 I4927 Y4945
Binding residue
(residue number reindexed from 1)		W3181 I3439 Y3457
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 16:26:12 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 = '6jhn', asym_id = 'E', bs = 'BS03', title = 'Molecular basis for allosteric regulation of the...nodine receptor channel gating by key modulators.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6jhn', asym_id='E', bs='BS03', title='Molecular basis for allosteric regulation of the...nodine receptor channel gating by key modulators.')
   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 = '6jhn', 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='6jhn', 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>