Structure of PDB 6jiu Chain A Binding Site BS03

Receptor Information
>6jiu Chain A (length=3496) 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
ARVIRSTVFLFNRFIRGLDALSKKAKASTVDLPIESVSLSLQDLIGYFHP
PDEHLEHEDKQNRLRALKNRQNLFQEEGMINLVLECIDRLHVYSSVAGRE
AGESWKSILNSLYELLAALIRGNRKNCAQFSGSLDWLISRLERLEASSGI
LEVLHCVLVESPEALNIIKEGHIKSIISLLDKHGRNHKVLDVLCSLCVCH
GVAVRSNQHLICDNLLPGRDLLLQTRLVNHVSSMRPNIFLGKKWYYELMV
DHTEPFVTAEATHLRVGWASTEGYSPYPGGGEEWGGNGVGDDLFSYGFDG
LHLWSGCIARTVSSPNQHLLRTDDVISCCLDLSAPSISFRINGQPVQGMF
ENFNIDGLFFPVVSFSAGIKVRFLLGEFKFLPPPGYAPCYEAVLPKEKLK
VEHSREYKQERTYTRDLLGPTVSAFTPIPVDTSQIVLPPHLERIREKLAE
NIHELWVMNKIELGWQYGPVRDDNKRQHPCLVEFSKLPEQERNYNLQMSL
ETLKTLLALGCHVGISDEHAYQLTSGYKPAPMDLSFIKLTPSQEAMVDKL
AENAHNVWARDRIRQRRNPRLVPYALLDDRTKKSNKDSLREAVRTLLGYG
YNLEARFRIFRAEKTYAVKAGRWYFEFEAVTAGDMRVGWSRPGCQPDQEL
GSDERAFAFDGFKAQRWHQGNEHYGRSWQAGDVVGCMVDMTEHTMMFTLN
GEILLDDSGSELAFKDFDVGDGFIPVCSLGVAQVGRMNFGKDVSTLKYFT
ICGLQEGYEPFAVNTNRDITMWLSKRLPQFLQVPSSHEHIEVTRIDVTQK
SFGSQNSSTDIMFYRLSMPIECTYYYSVRIFPNVWVGWITSDFHQYDTAF
DLVTVTLGDEKGKVHESIKRSNYMVCANNGLEIGCVVGLLTFTANGKDLS
TYYQVEPSTKLFPAVFAQATSPNVFQFEAGLFKSEHKNPVPQCPPRLHVQ
FLSHVLWSRMPNQFLKVDVSRISERQGWLVQCLEPLQFMSLHIPEENRSV
DILELTEQEELLKFHYHTLRLYSAVCALGNHRVAHALCSHVDEPQLLYAI
ENKYMPGLLRAGYYDLLIDIHLSSYATARLMMNNEFIVPMTEETKSITLF
PDGLPGIGLSTSLRPRMQFSSPSFVSINNECYQYSPEFPLDILKAKTIQM
LTEAVQEGSLHARDPVGGTTEFLFVPLIKLFYTLLIMGIFHNEDLKHILQ
LIEPSGLLQMKLPEPVKLQMCLLLQYLCDCQVRHRIEAIVAFSDDFVAKL
QDNQRFRYNEVMQALNCPCPEEIRDQLLDFHEDLMTHCGIELDLTIRGRL
LSLVEKVTYTLQQLISETMVRWAQESVIEDPELVRAMFVLLHRQYDGIGG
LVRALPKTYTINGVSVEDTINLLASLGQIRSLLSVEEEKLMIRGLGDIMN
NKVFYQHPNLMRALGMHETVMEVMVNVLGPKMVANCCRFLCYFCRISRQN
QKAMFDHLSYLLENSSVTPLDVAAASVMDNNELALALREPDLEKVVRYLA
GCGLPVEGERYLDFLRFAVFCNGESVEENANVVVRLLIRRPEGLLAAMEE
AIKIGNAIMTFYAALIDLLGRCAPEMHLIHAAKGEAIRIRSILRSLIPLG
DLVGVISIAFQFCPDHKAAMVLFLDRVYVQDFLLHLLEVGFLPDLRAAAS
LTDMALALNRYLCTAVLPLLLFAGTEHHASLIDSLLHTVKGCSLTKAQRD
SIEVCLLSPSMMQHLLRRLVFDVPLLNKMPLKLLTNHYERCWKYYCLPGG
ASEEELHLSRKLFWGIFDALYEQELFKLALPCLSAVAGALPPNFNPQPVD
TSNITIPEKLEYFINKYAEHSHDKWSMDKLANGWIYGEIYSDSSKVQPLM
KPYKLLSEKEKEIYRWPIKESLKTMLAWGWRIERTREGDAAHGYSPRAID
MSNVTLSRDLHAMAEMMAENYHNIWAKKKKLELESKGGGNHPLLVPYDTL
TAKEKAKDREKAQDILKFLQINGYAVSRGYFLSAASRPLCSGGHASNKEK
EMVFCKLGVLVRHRISLFGNDATLHILGQTLDARTVMKTGLESVKFLDNA
AEDLEKTMENLKQGQFTTTVALLPMLSSLFEHIGQHQFLEDVQVSCYRIL
TSLYALGTSVERQRSALGECLAAFAGAAFLETHLDKHNIYSLLSKQRKRA
VVACFRMAPLYNLPRHRAVNLFLQGYEKSWIETEEHYFEDKLIEDLAKPR
VDPLHQLILLFSRTALTEKCKLEEDFLYMAYADIMAKSCSFEEKEMEKQK
LLYQQARLHDRGAAEMVLQTISASKGETGPMVAATLKLGIAILNGGNSTV
QQKMLEYLKEKKDVGFFQSLAGLMQSCSVLDLNAFERQNKAEGLGGSGEK
VLQDDEFTCDLFRFLQLLCEGHNSDFQNYLRTQTGNNTTVNIIISTVDYL
LRVQESISDFYWYYSGKDVIDEQGQRNFSKAIQVAKQVFNTLTEYIQGPC
TGNQQSLAHSRLWDAVVGFLHVFAHMQMKLSQDSSQIELLKELMDLQKDM
VVMLLSMLEGNVVNGTIGKQMVDMLVESSNNVEMILKFFDMFLKLKDLTS
SDTFKEYDPDGKGVISKRDFHKAMESHKHYTQSETEFLLSCAETDENETL
DYEEFVKRFHEPAKDIGFNVAVLLTNLSEHMPNDTRLQTFLELAESVLNY
FQPFLGRIEIMGSAKRIERVYFEISESSRTQWEKPQVKESKRQFIFDVVN
EGGEKEKMELFVNFCEDTIFEMQLAAQIIAYQQKLLNYFARNFYNMRMLA
LFVAFAINFILLFYKVVHYVLEESSGYMEPTLRILAILHTVISFFCIIGY
YCLKVPLVIFKREKEVARKLEFDGLYITEQPSEDDIKGQWDRLVINTQSF
PNNYWDKFVKRKVMDKYGEFYGRDRISELLGNSIDVKYQMWKLGVVFTDN
SFLYLAWYMTMSVLGHYNNFFFAAHLLDIAMGFKTLRTILSSVTHNGKQL
VLTVGLLAVVVYLYTVVAFNFFRKFYNKSEDGDTPDMKCDDMLTCYMFHM
YVGVRAGGGIGDEIEDPAGDEYEIYRIIFDITFFFFVIVILLAIIQGLII
DAFGELRDQQEQVKEDMETKCFICGIGNDYFDTVPHGFETHTLQEHNLAN
YLFFLMYLINKDETEHTGQESYVWKMYQERCWEFFPAGDCFRKQYE
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6jiu Chain A 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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PDB6jiu Modulation of cardiac ryanodine receptor 2 by calmodulin.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		K4170 R4171 M4885 F4890 T4910
Binding residue
(residue number reindexed from 1)		K3041 R3042 M3417 F3422 T3442
Annotation score1
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 17:41:36 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 = '6jiu', asym_id = 'A', bs = 'BS03', title = 'Modulation of cardiac ryanodine receptor 2 by calmodulin.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6jiu', asym_id='A', 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 = '6jiu', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005216,0005219,0005262,0005509,0006811,0006816,0006874,0016020,0055085,0070588', uniprot='', pdbid='6jiu', asym_id='A')
    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>