Structure of PDB 5jul Chain C Binding Site BS01

Receptor Information
>5jul Chain C (length=1233) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HQYQYKDILSVFEDAFVDNFDCKDVQDMPKSILSKEEIDHIIMSKDAVSG
TLRLFWTLLSKQEEMVQKFVEEVLRINYKFLMSPIKTEQRQPSMMTRMYI
EQRDRLYNDNQVFAKYNVSRLQPYLKLRQALLELRPAKNVLIDGVLGSGK
TWVALDVCLSYKVQCKMDFKIFWLNLKNCNSPETVLEMLQKLLYQIDPNW
TSRSDHSSNIKLRIHSIQAELRRLLKSKPYENCLLVLLNVQNAKAWNAFN
LSCKILLTTRFKQVTDFLSAATTTHISLDHHSMTLTPDEVKSLLLKYLDC
RPQDLPREVLTTNPRRLSIIAESIRDGLATWDNWKHVNCDKLTTIIESSL
NVLEPAEYRKMFDRLSVFPPSAHIPTILLSLIWFDVIKSDVMVVVNKLHK
YSLVEKQPKESTISIPSIYLELKVKLENEYALHRSIVDHYNIPKTFDSDD
LIPPYLDQYFYSHIGHHLKNIEHPERMTLFRMVFLDFRFLEQKIRHDSTA
WNASGSILNTLQQLKFYKPYICDNDPKYERLVNAILDFLPKIEENLICSK
YTDLLRIALMAEDEAIFEEAHKQVQRFDDRVWFTNHGRFHQHRQIINLGD
NEGRHAVYLHNDFCLIALASGQILLTDVSLEGEDTYLLRDESDSSDILRM
AVFNQQKHLITLHCNGSVKLWSLWPNSVVKRFIGSYANLKIVAFYLNEDA
GLIQLHVAFINGDVSILNWDEQDQEFKLSHVPVLKTMQSGIRCFVQVLKR
YYVVCTSNCTLTVWDLTNGSSNTLELHVFNVENDTPLALDVFDERSKTAT
VLLIFKYSVWRLNFLPGLSVSLQSEAVGSFITCGKRSTDGRYLLLGTSEG
LIVYDLKISDPVLRSNVSEHIECVDIYELFDPVYKYIVLCGAKGKQVVHV
HTLRSVSGSNSHQNREIAWVHSADEISVMTKACLEPNVYLRSLMDMTRER
TQLLAVDSKERIHLIKPAISRISEWSTITPTHAASNCKINAISAFNDEQI
FVGYVDGVIIDVIHDTALPQQFIEEPIDYLKQVSPNILVASAHSAQKTVI
FQLEKIDPLQPNDQWPLMMDVSTKYASLQEGQYIILFSDHGVCHLDIANP
SAFVKPKDSEEYIVGFDLKNSLLFLAYENNIIDVFRLIFSCNQLRYEQIC
EEEIAQKAKISYLVATDDGTMLAMGFENGTLELFAVENRKVQLIYSIEEV
HEHCIRQLLFSPCKLLLISCAEQLCFWNVTHMR
Ligand information
Ligand IDDTP
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeySUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H16 N5 O12 P3
Name2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL335538
DrugBankDB03222
ZINCZINC000008215662
PDB chain5jul Chain C Residue 1501 [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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PDB5jul A Near-Atomic Structure of the Dark Apoptosome Provides Insight into Assembly and Activation.
Resolution4.4 Å
Binding residue
(original residue number in PDB)		N124 G154 G156 K157 T158 W159 R267 L300 P321 R322
Binding residue
(residue number reindexed from 1)		N117 G147 G149 K150 T151 W152 R260 L293 P314 R315
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008656 cysteine-type endopeptidase activator activity involved in apoptotic process
GO:0042802 identical protein binding
GO:0043531 ADP binding
GO:0050700 CARD domain binding
Biological Process
GO:0002921 negative regulation of humoral immune response
GO:0006915 apoptotic process
GO:0007291 sperm individualization
GO:0010332 response to gamma radiation
GO:0012501 programmed cell death
GO:0021556 central nervous system formation
GO:0022416 chaeta development
GO:0033353 S-adenosylmethionine cycle
GO:0034352 positive regulation of glial cell apoptotic process
GO:0035006 melanization defense response
GO:0035070 salivary gland histolysis
GO:0042594 response to starvation
GO:0043065 positive regulation of apoptotic process
GO:0046672 positive regulation of compound eye retinal cell programmed cell death
GO:0048102 autophagic cell death
GO:0048813 dendrite morphogenesis
GO:0070050 neuron cellular homeostasis
GO:0070328 triglyceride homeostasis
GO:1901053 sarcosine catabolic process
GO:1904747 positive regulation of apoptotic process involved in development
Cellular Component
GO:0005829 cytosol
GO:0043293 apoptosome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5jul, PDBe:5jul, PDBj:5jul
PDBsum5jul
PubMed27916517
UniProtQ7KLI1

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