Structure of PDB 7umz Chain A Binding Site BS01

Receptor Information
>7umz Chain A (length=3927) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFLRTDDEVVLQCSATVLKEQLKLCLAAEGFGNRLCFLEPTSNAQNVPPD
LAICCFTLEQSLSVRALQEMLANGHRTLLYGHAILLRHAHSRMYLSCLTT
SRSMTDKLAFDVGLQEDATGEACWWTMHPASKQRSEGEKVRVGDDLILVS
VSSERYLHLSTASGELQVDASFMQTLWNMNPICSCCEEGYVTGGHVLRLF
HGHMDECLTISAADSDDQRRLVYYEGGAVCTHARSLWRLEPLRISWSGSH
LRWGQPLRIRHVTTGRYLALTEDQGLVVVDACKAHTKATSFCFRVSKEKL
DTAPKRDVEGMGPPEIKYGESLCFVQHVASGLWLTYAAPDPKALRLGVLK
KKAILHQEGHMDDALFLTRCQQEESQAARMIHSTAGLYNQFIKGLDSFSG
KPRGSGPPAGPALPIEAVILSLQDLIGYFEPPSEELQHEEKQSKLRSLRN
RQSLFQEEGMLSLVLNCIDRLNVYTTAAHFAEYAGEEAAESWKEIVNLLY
ELLASLIRGNRANCALFSTNLDWVVSKLDRLEASSGILEVLYCVLIESPE
VLNIIQENHIKSIISLLDKHGRNHKVLDVLCSLCVCNGVAVRSNQDLITE
NLLPGRELLLQTNLINYVTSIRPNIFVGRAEGSTQYGKWYFEVMVDEVVP
FLTAQATHLRVGWALTEGYSPYPGGGEGWGGNGVGDDLYSYGFDGLHLWT
GHVARPVTSPGQHLLAPEDVVSCCLDLSVPSISFRINGCPVQGVFEAFNL
DGLFFPVVSFSAGVKVRFLLGGRHGEFKFLPPPGYAPCHEAVLPRERLRL
EPIKEYRREGPRGPHLVGPSRCLSHTDFHLERIREKLAENIHELWALTRI
EQGWTYGPVRDDNKRLHPCLVNFHSLPEPERNYNLQMSGETLKTLLAAED
NLKKTKLPKTYMMSNGYKPAPLDLSHVRLTPAQTTLVDRLAENGHNVWAR
DRVAQGWSYSARLLDEATKRSNRDSLCQAVRTLLGYGYDRVRIFRAEKSY
TVQSGRWYFEFEAVTTGEMRVGWARPELRPDVELGADELAYVFNGHRGQR
WHLGSEPFGRPWQSGDVVGCMIDLTENTIIFTLNGEVLMSDSGSETAFRE
IEIGDGFLPVCSLGPGQVGHLNLGQDVSSLRFFAICGLQEGFEPFAINMQ
RPVTTWFSKSLPQFEPVPPEHPHYEVARMDGTVDTPPCLRLAHRTWGSQN
SLVEMLFLRLSLPVQFTTTYYYSVRVFAGQEPSCVWVGWVTPDYHQHDMN
FDLSKVRAVTVTMGDEQGNVHSSLKCAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AELMPLSAAMFLSERKNPAPQCPPRLEVQMLMPVSWSRMPNHFLQVERLG
WAVQCQDPLTMMALHIPEENRCMDILELSERLDLQRFHSHTLRLYRAVCA
LGNNRVAHALCSHVDQAQLLHALEDAHLPGPLRAGYYDLLISIHLESACR
SRRSMLSEYIVPLTPETRAITLFPPGRKGGNARRHGLPGVGVTTSLRPPH
HFSPPCFVAARLSPAIPLEALRDKALRMLGEAVRDGGQHARDPVGGSVEF
QFVPVLKLVSTLLVMGIFGDEDVKQILKMIEPEVFTEELEEGLLQMKLPE
SVKLQMCNLLEYFCDQELQHRVESLAAFAERYVDKLQANQRSRYALLMRA
FTMSAAETARRTREFRSPPQEQINMLLHFKDEADEEDCPLPEDIRQDLQD
FHQDLLAHCGIQLEGKKPQSLQELVSHMVVRWAQEDYVQSPELVRAMFSL
LHRQYDGLGELLRALPRAYTISPSSVEDTMSLLECLGQIRSLLIVQMGPQ
EENLMIQSIGNIMNNKVFYQHPNLMRALGMHETVMEVMVNVLGGGETKEI
RFPKMVTSCCRFLCYFCRISRQNQRSMFDHLSYLLENSGIGLGMQGSTPL
DVAAASVIDNNELALALQEQDLEKVVSYLAGCGLQSCPMLLAKGYPDIGW
NPCGGERYLDFLRFAVFVNGESVEENANVVVRLLIRKPECFGPALRGEGG
SGLLAAIEEAIRISEDPARRVHLGHAIMSFYAALIDLLGRCAPEMHLIQA
GKGEALRIRAILRSLVPLDDLVGIISLPLQIPTLAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAATPLYNLPTHRACNMFLESYKAAWILTEDHSFEDRMIDDLSKA
GEQEEEEEEVEEKKPDPLHQLVLHFSRTALTEKSKLDEDYLYMAYADIMA
KSCHLEEGGEEVEVSFEEKEMEKQRLLYQQSRLHTRGAAEMVLQMISACK
GETGAMVSSTLKLGISILNGGNAEVQQKMLDYLKDKKEVGFFQSIQALMQ
TCSVLDLNAFERQNKAEGLGMVNEDGTVINRQNGEKVMADDEFTQDLFRF
LQLLCEGHNNDFQNYLRTQTGNTTTINIIICTVDYLLRLQESISDFYWYY
SGKDVIEEQGKRNFSKAMSVAKQVFNSLTEYIQGPCTGNQQSLAHSRLWD
AVVGFLHVFAHMMMKLAQDSSQIELLKELLDLQKDMVVMLLSLLEGNVVN
GMIARQMVDMLVESSSNVEMILKFFDMFLKLKDIVGSEAFQDYVTDPRGL
ISKKDFQKAMDSQKQFTGPEIQFLLSCSEADENEMINFEEFANRFQEPAR
DIGFNVAVLLTNLSEHVPHDPRLRNFLELAESILEYFRPYLGRIEIMGAS
RRIERIYFEISETNRAQWEMPQVKESKRQFIFDVVNEGGEAEKMELFVSF
CEDTIFEMQIAAQISEFWGELEVQRVKFLNYLSRNFYTLRFLALFLAFAI
NFILLFYKVSDSPPGNMVYYFLEESTGYMEPALWCLSLLHTLVAFLCIIG
YNCLKVPLVIFKREKELARKLEFDGLYITEQPGDDDVKGQWDRLVLNTPS
FPSNYWDKFVKRKVLDKHGDIFGRERIAELLGMDLASLEITAHNERKPDP
PPGLLTWLMSIDVKYQIWKFGVIFTDNSFLYLGWYMVMSLLGHYNNFFFA
AHLLDIAMGVKTLRTILSSVTHNGKQLVMTVGLLAVVVYLYTVVAFNFFR
KFYNKSEDEDEPDMKCDDMMTCYLFHMYVGVRAGGGIGDEIEDPAGDEYE
LYRVVFDITFFFFVIVILLAIIQGLIIDAFGELRDQQEQVKEDMETKCFI
CGIGSDYFDTTPHGFETHTLEEHNLANYMFFLMYLINKDETEHTGQESYV
WKMYQERCWDFFPAGDCFRKQYEDQLS
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain7umz Chain A Residue 5101 [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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PDB7umz Molecular Mechanism of inhibition of RyR1 by Magnesium
Resolution3.09 Å
Binding residue
(original residue number in PDB)		K4211 C4958 L4985
Binding residue
(residue number reindexed from 1)		K3424 C3848 L3875
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Dec 1 01:39:25 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 = '7umz', asym_id = 'A', bs = 'BS01', title = 'Molecular Mechanism of inhibition of RyR1 by Magnesium'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7umz', asym_id='A', bs='BS01', title='Molecular Mechanism of inhibition of RyR1 by Magnesium')
   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 = '0005216,0005219,0005262,0006811,0006816,0006874,0016020,0055085,0070588', uniprot = '', pdbid = '7umz', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005216,0005219,0005262,0006811,0006816,0006874,0016020,0055085,0070588', uniprot='', pdbid='7umz', 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>