Structure of PDB 4pj3 Chain A Binding Site BS01

Receptor Information
>4pj3 Chain A (length=1335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAEFVTQLACKYWAPHIKKKSPFDIKVIEDIYEKEIVKSRFAIRKIMLLE
FSQYLENYLWMNYSPEVSSKAYLMSICCMVNEKFRENVPAWEIFKKKPDH
FPFFFKHILKAALAETDGEFSLHEQTVLLLFLDHCFNSLEVDLIRSQVQQ
LISLPMWMGLQLARLELELKKTPKLRKFWNLIKKNDEKMDPEAREQAYQE
RRFLSQLIQKFISVLKSVPLSEPVTMDKVHYCERFIELMIDLEALLPTRR
WFNTILDDSHLLVHCYLSNLVRREEDGHLFSQLLDMLKFYTGFEINDQTG
NALTENEMTTIHYDRITSLQRAAFAHFPELYDFALSNVAEVDTRESLVKF
FGPLSSNTLHQVASYLCLLPTLPKNEDTTFDKEFLLELLVSRHERRISQI
QQLNQMPLYPTEKIIWDENIVPTEYYSGEGCLALPKLNLQFLTLHDYLLR
NFNLFRLESTYEIRQDIEDSVSRMKPWQSEYGGVVFGGWARMAQPIVAFT
VVEVAKPNIGENWPTRVRADVTINLNVRDHIKDEWEGLRKHDVCFLITVR
PTKPYGTKFDRRRPFIEQVGLVYVRGCEIQGMLDDKGRVIEPRPNLRGES
RTFRVFLDPNQYQQDMTNTIQNGAEDVYETFNIIMRRKPKENNFKAVLET
IRNLMNTDCVVPDWLHDIILGYGDPSSAHYSKMPNQIATLDFNDTFLSIE
HLKASFPGHNVKVTVEDPALQIPPFRITFPVEAKTLIVEPHVIPNRGPYP
YNQPKRNTIQFTHTQIEAIRAGMQPGLTMVVGPPGTGKTDVAVQIISNIY
HNFPEQRTLIVTHSNQALNQLFEKIMALDIDERHLLRLGHGEEELETEKD
FSRYGRVNYVLARRIELLEEVKRLQKSLGVPGDASYTCETAGYFFLYQVM
SRWEEYISKVKNPDVTEVSTFFPFHEYFANAPQPIFKGRSYEEDMEIAEG
CFRHIKKIFTQLEEFRASELLRSGLDRSKYLLVKEAKIIAMTCTHAALKR
HDLVKLGFKYDNILMEEAAQILEIETFIPLLLQNPQDGFSRLKRWIMIGD
HHQLPPVIKNMAFQKYSNMEQSLFTRFVRVGVPTVDLDAQGRARASLCNL
YNWRYKNLGNLPHVQLLPEFSTANAGLLYDFQLINVEDFQGVGESEPNPY
FYQNLGEAEYVVALFMYMCLLGYPADKISILTTYNGQKHLIRDIINRRCG
NNPLIGRPNKVTTVDRFQGQQNDYILLSLVRTRAVGHLRDVRRLVVAMSR
ARLGLYIFARVSLFQNCFELTPAFSQLTARPLHLHIIPTEPFPTTRKNGE
RPSHEVQIIKNMPQMANFVYNMYMHLIQTTHHYHQ
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4pj3 Chain A 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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PDB4pj3 The RNA helicase Aquarius exhibits structural adaptations mediating its recruitment to spliceosomes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I800 Q801 Q806 P825 G826 G828 K829 T830 D831 L1157
Binding residue
(residue number reindexed from 1)		I759 Q760 Q765 P784 G785 G787 K788 T789 D790 L1111
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003724 RNA helicase activity
GO:0003727 single-stranded RNA binding
GO:0003729 mRNA binding
GO:0004386 helicase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0034458 3'-5' RNA helicase activity
Biological Process
GO:0000398 mRNA splicing, via spliceosome
GO:0006397 mRNA processing
GO:0008380 RNA splicing
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005681 spliceosomal complex
GO:0016020 membrane
GO:0071007 U2-type catalytic step 2 spliceosome
GO:0071013 catalytic step 2 spliceosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pj3, PDBe:4pj3, PDBj:4pj3
PDBsum4pj3
PubMed25599396
UniProtO60306|AQR_HUMAN RNA helicase aquarius (Gene Name=AQR)

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