Structure of PDB 5mw1 Chain E Binding Site BS01

Receptor Information
>5mw1 Chain E (length=426) Species: 181486 (Pyrobaculum calidifontis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDAYRLKYTFGVDFGTSYVKYGPITLNEPKMVQTRGLFLRDLPESVKMRI
PPDVLARGLVVGDEEVRKYLSSVRDVQRNLKYPLKDGVARRDDEEAWRVL
KELARYTLAQFPVSDPEFAGWLVAVALSALAPDYMYKAIFDIYDELASEF
KIYAVTILPQPLAVAIAENAVNCVIVEGGHGNIQVAPISFALIREGLVAL
NRGGAEANAITREILKDIGYSDIAREEYAVEVVKRAVGLVPRRLKEAIRA
AKSDPDRFVTKVRLSPVVEVEIPREYAWTRFLIGEIVFDPNHEEIKSYIE
QSRLRIENAVIGDVTLYGEMDVASAIITSLRNVSVEIQERVASQIILSGG
AFSWRVPPGMEDVAADSVTRVKIALEEKSPALASKVEVRLVSEPQYSVWR
GAVIYGYALPLSLEWSDTTREGWRFP
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain5mw1 Chain E Residue 501 [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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PDB5mw1 Crenactin forms actin-like double helical filaments regulated by arcadin-2.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		G19 T20 S21 K24 Q164 G183 H184 K238 R239 G354 S357 W358
Binding residue
(residue number reindexed from 1)		G15 T16 S17 K20 Q160 G179 H180 K234 R235 G350 S353 W354
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5mw1, PDBe:5mw1, PDBj:5mw1
PDBsum5mw1
PubMed27852434
UniProtA3MWN5|CREN1_PYRCJ Crenactin (Gene Name=cren-1)

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