Structure of PDB 8uxl Chain A Binding Site BS02

Receptor Information
>8uxl Chain A (length=4232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIQFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVP
PDLSICTFVLEQSLSVRALQEMLANHRTLLYGHAILLRHSYSGMYLCCLS
TSRSSTDKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILV
SVSSERYLHLSYGNGSLHVDAAFQQTLWSVAPISSGSEAAQGYLIGGDVL
RLLHGHMDECLTVPSGEHGEEQRRTVHYEGGAVSVHARSLWRLETLRVAW
SGSHIRWGQPFRLRHVTTGKYLSLMEDKNLLLMDKEKADVKSTAFTFRSS
KEKLDVGVRKEVDGMGTSEIKYGDSVCYIQHVDTGLWLTYQSVDSIQRKA
IMHHEGHMDDGISLSRSQHEESRTARVIWSTVFLFNRFIRGLDALSKKAK
ASTVDLPIESVSLSLQDLIGYFHPPDEHLEHEDKQNRLRALKNRQNLFQE
EGMINLVLECIDRLHVYSSAAHFADVAGREAGESWKSILNSLYELLAALI
RGNRKNCAQFSGSLDWLISRLERLEASSGILEVLHCVLVESPEALNIIKE
GHIKSIISLLDKHGRNHKVLDVLCSLCVCHGVAVRSNQHLICDNLLPGRD
LLLQTRLVNHVSSMRPNIFLGVSEGSAQYKKWYYELMVDHTEPFVTAEAT
HLRVGWASTEGYSPYPGGGEEWGGNGVGDDLFSYGFDGLHLWSGCIARTV
SSPNQHLLRTDDVISCCLDLSAPSISFRINGQPVQGMFENFNIDGLFFPV
VSFSAGIKVRFLLGGRHGEFKFLPPPGYAPCYEAVLPKEKLKVEHSREYK
QERTYTRDLLGPTVSLTQAAFTPIPVDTSQIVLPPHLERIREKLAENIHE
LWVMNKIELGWQYGPVRDDNKRQHPCLVEFSKLPEQERNYNLQMSLETLK
TLLALGCHVGISDEHAEDKVKKMKLPKNYQLTSGYKPAPMDLSFIKLTPS
QEAMVDKLAENAHNVWARDRIRQGWTYGIQQDVKNRRNPRLVPYTLLDDR
TKKSNKDSLREAVRTLLGYGYNLEAPDQDHAARAEVCSGTGERFRIFRAE
KTYAVKAGRWYFEFETVTAGDMRVGWSRPGCQPDQELGSDERAFAFDGFK
AQRWHQGNEHYGRSWQAGDVVGCMVDMNEHTMMFTLNGEILLDDSGSELA
FKDFDVGDGFIPVCSLGVAQVGRMNFGKDVSTLKYFTICGLQEGYEPFAV
NTNRDITMWLSKRLPQFLQVPSNHEHIEVTRIDGTIDSSPCLKVTQKSFG
SQNSNTDIMFYRLSMPIECAEVFSKRDDYDFLMQTSTYYYSVRIFPGQEP
ANVWVGWITSDFHQYDTGFDLDRVRTVTVTLGDEKGKVHESIKRSNCYMV
CAGESMSPGQGRNNNGLEIGCVVDAASGLLTFIANGKELSTYYQVEPSTK
LFPAVFAQATSPNVFQFELGRIKNVMPLSAGLFKSEHKNPVPQCPPRLHV
QFLSHVLWSRMPNQFLKVDVSRISERQGWLVQCLDPLQFMSLHIPEENRS
VDILELTEQEELLKFHYHTLRLYSAVCALGNHRVAHALCSHVDEPQLLYA
IENKYMPGLLRAGYYDLLIDIHLSSYATARLMMNNEYIVPMTEETKSITL
FPDENKKHGLPGIGLSTSLRPRMQFSSPSFVSISNECYQYSPEFPLDILK
SKTIQMLTEAVKEGSLHARDPVGGTTEFLFVPLIKLFYTLLIMGIFHNED
LKHILQLIEPSVFKEAPKEGLLQMKLPEPVKLQMCLLLQYLCDCQVRHRI
EAIVAFSDDFVAKLQDNQRFRYNEVMQALNMSAALTARKTKEFRSPPQEQ
INMLLNFKDDKSECPCPEEIRDQLLDFHEDLMTHCGIEKKSSTLQQLISE
TMVRWAQESVIEDPELVRAMFVLLHRQYDGIGGLVRALPKTYTINGVSVE
DTINLLASLGQIRSLLSVRMGKEEEKLMIRGLGDIMNNKVFYQHPNLMRA
LGMHETVMEVMVNVLGGGESKEITFPKMVANCCRFLCYFCRISRQNQKAM
FDHLSYLLENSSVGLASPAMRGSTPLDVAAASVMDNNELALALREPDLEK
VVRYLAGCGLQSCQMLVSKGYPDIGWNPVEGERYLDFLRFAVFCNGESVE
ENANVVVRLLIRRPECFGPALRGEGGNGLLAAMEEAIKIAEDPSRDGPSP
EEDDTIHMGNAIMTFYSALIDLLGRCAPEMHLIHAGKGEAIRIRSILRSL
IPLGDLVGVISIAFQMPTIAKDGNVVEPDMSAGFCPDHKAAMVLFLDRVY
GIEVQDFLLHLLEVGFLPDLRAAASLDTAALSATDMALALNRYLCTAVLP
LLTRCAPLFAGTEHHASLIDSLLHTVYRLSKGCSLTKAQRDSIEVCLLSI
CGQLRPSMMQHLLRRLVFDVPLLNEHAKMPLKLLTNHYERCWKYYCLPGG
WGNFGAASEEELHLSRKLFWGIFDALSQKKYEQELFKLALPCLSAVAGAL
PPDYMESNYVSMMEKQSSMDSEGNFNPQPVDTSNITIPEKLEYFINKYAE
HSHDKWSMDKLANGWIYGEIYSDSSKVQPLMKPYKLLSEKEKEIYRWPIK
ESLKTMLAWGWRIERTREGDSMALYNGYSPRAIDMSNVTLSRDLHAMAEM
MAENYHNIWAKKKKMELESKGGGNHPLLVPYDTLTAKEKAKDREKAQDIL
KFLQINGYAVSRGFKDLELDTPSIEKRFAYSFLQQLIRYVDEAHQYILEF
DGGSRGKGEHFPYEQEIKFFAKVVLPLIDQYFKNHRLYFLSAASRPLCSG
GHASNKEKEMVTSLFCKLGVLVRHRISLFGNDATSIVNCLHILGQTLDAR
TVMKTGLESVKSALRAFLDNAAEDLEKTMENLKQGQFTKGVTQIINYTTV
ALLPMLSSLFEHIGQHQFGEDLILEDVQVSCYRILTSLYALGTSKSIYVE
RQRSALGECLAAFAGAFPVAFLETHLDKHNIYSIYNTKSSRERAALSLPT
NVEDVCPNIPSLEKLMEEIVELAESGIRYTQMPHVMEVILPMLCSYMSRW
WEHGPENNPERAEMCCTALNSEHMNTLLGNILKIIYNNLGIDEGAWMKRL
AVFSQPIINKVKPQLLKTHFLPLMEKLKKKKKAVWHKLLSKQRKRAVVAC
FRMAPLYNLPRHRAVNLFLQGYEKSWIETEEHYFEDKLIEDLAKPGAEPP
EEDEGTKRVDPLHQLILLFSRTALTEKCKLEEDFLYMAYADIMAKSCHDE
EVKSFEEKEMEKQKLLYQQARLHDRGAAEMVLQTISASKGETGPMVAATL
KLGIAILNGGNSTVQQKMLDYLKEKKDVGFFQSLAGLMQSCSVLDLNAFE
RQNKAEGLGMVTEEGSGEKVLQDDEFTCDLFRFLQLLCEGHNSDFQNYLR
TQTGNNTTVNIIISTVDYLLRVQESISDFYWYYSGKDVIDEQGQRNFSKA
IQVAKQVFNTLTEYIQGPCTGNQQSLAHSRLWDAVVGFLHVFAHMQMKLS
QDSSQIELLKELMDLQKDMVVMLLSMLEGNVVNGTIGKQMVDMLVESSNN
VEMILKFFDMFLKLKDLTSSDTFKEYDPDGKGVISKRDFHKAMESHKHYT
QSETEFLLSCAETDENETLDYEEFVKRFHEPAKDIGFNVAVLLTNLSEHM
PNDTRLQTFLELAESVLNYFQPFLGRIEIMGSAKRIERVYFEISESSRTQ
WEKPQVKESKRQFIFDVVNEGGEKEKMELFVNFCEDTIFEMQLAAQISES
SILTVRSALFALRYNILTLMRMLSLKSLKKQMKKVKKMTVKDMVTAFFSS
YWSIFMTLLHFVASVFRGFFRIICFWKKIIAYQQKLLNYFARNFYNMRML
ALFVAFAINFILLFYKVSTIAVHYVLEESSGYMEPTLRILAILHTVISFF
CIIGYYCLKVPLVIFKREKEVARKLEFDGLYITEQPSEDDIKGQWDRLVI
NTQSFPNNYWDKFVKRKVMDKYGEFYGRDRISELLGMDKAALDFSDAREK
KKPKKDSSLSAVLNSIDVKYQMWKLGVVFTDNSFLYLAWYMTMSVLGHYN
NFFFAAHLLDIAMGFKTLRTILSSVTHNGKQLVLTVGLLAVVVYLYTVVA
FNFFRKFYNKSEDGDTPDMKCDDMLTCYMFHMYVGVRAGGGIGDEIEDPA
GDEYEIYRIIFDITFFFFVIVILLAIIQGLIIDAFGELRDQQEQVKEDME
TKCFICGIGNDYFDTVPHGFETHTLQEHNLANYLFFLMYLINKDETEHTG
QESYVWKMYQERCWEFFPAGDCFRKQYEDQLN
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 chain8uxl Chain A Residue 5002 [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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PDB8uxl Structural basis for ryanodine receptor type 2 leak in heart failure and arrhythmogenic disorders
Resolution3.12 Å
Binding residue
(original residue number in PDB)		K4166 K4169 M4884 E4885 C4888 F4889 T4909 H4913 L4915
Binding residue
(residue number reindexed from 1)		K3657 K3660 M4149 E4150 C4153 F4154 T4174 H4178 L4180
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005219 ryanodine-sensitive calcium-release channel activity
GO:0005262 calcium channel activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005516 calmodulin binding
GO:0015278 intracellularly gated calcium channel activity
GO:0019899 enzyme binding
GO:0019901 protein kinase binding
GO:0034236 protein kinase A catalytic subunit binding
GO:0034237 protein kinase A regulatory subunit binding
GO:0042802 identical protein binding
GO:0043924 suramin binding
GO:0044325 transmembrane transporter binding
GO:0048763 calcium-induced calcium release activity
GO:0097159 organic cyclic compound binding
Biological Process
GO:0001666 response to hypoxia
GO:0002027 regulation of heart rate
GO:0003143 embryonic heart tube morphogenesis
GO:0003220 left ventricular cardiac muscle tissue morphogenesis
GO:0003300 cardiac muscle hypertrophy
GO:0005513 detection of calcium ion
GO:0006811 monoatomic ion transport
GO:0006816 calcium ion transport
GO:0006874 intracellular calcium ion homeostasis
GO:0006941 striated muscle contraction
GO:0010460 positive regulation of heart rate
GO:0010881 regulation of cardiac muscle contraction by regulation of the release of sequestered calcium ion
GO:0010882 regulation of cardiac muscle contraction by calcium ion signaling
GO:0014808 release of sequestered calcium ion into cytosol by sarcoplasmic reticulum
GO:0014850 response to muscle activity
GO:0019722 calcium-mediated signaling
GO:0031000 response to caffeine
GO:0035994 response to muscle stretch
GO:0051209 release of sequestered calcium ion into cytosol
GO:0051284 positive regulation of sequestering of calcium ion
GO:0051480 regulation of cytosolic calcium ion concentration
GO:0051649 establishment of localization in cell
GO:0051775 response to redox state
GO:0055085 transmembrane transport
GO:0055117 regulation of cardiac muscle contraction
GO:0060048 cardiac muscle contraction
GO:0060402 calcium ion transport into cytosol
GO:0070296 sarcoplasmic reticulum calcium ion transport
GO:0070588 calcium ion transmembrane transport
GO:0071313 cellular response to caffeine
GO:0071872 cellular response to epinephrine stimulus
GO:0072599 establishment of protein localization to endoplasmic reticulum
GO:0086005 ventricular cardiac muscle cell action potential
GO:0086029 Purkinje myocyte to ventricular cardiac muscle cell signaling
GO:0086064 cell communication by electrical coupling involved in cardiac conduction
GO:0097050 type B pancreatic cell apoptotic process
GO:0097553 calcium ion transmembrane import into cytosol
GO:0098735 positive regulation of the force of heart contraction
GO:0098904 regulation of AV node cell action potential
GO:0098907 regulation of SA node cell action potential
GO:0098910 regulation of atrial cardiac muscle cell action potential
GO:0098911 regulation of ventricular cardiac muscle cell action potential
Cellular Component
GO:0005790 smooth endoplasmic reticulum
GO:0005886 plasma membrane
GO:0014701 junctional sarcoplasmic reticulum membrane
GO:0016020 membrane
GO:0016529 sarcoplasmic reticulum
GO:0030017 sarcomere
GO:0030018 Z disc
GO:0032991 protein-containing complex
GO:0033017 sarcoplasmic reticulum membrane
GO:0034704 calcium channel complex
GO:0042383 sarcolemma

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8uxl, PDBe:8uxl, PDBj:8uxl
PDBsum8uxl
PubMed
UniProtQ92736|RYR2_HUMAN Ryanodine receptor 2 (Gene Name=RYR2)

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