Structure of PDB 4bql Chain D Binding Site BS01

Receptor Information
>4bql Chain D (length=427) Species: 181486 (Pyrobaculum calidifontis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISDAYRLKYTFGVDFGTSYVKYGPITLNEPKMVQTRGLFLRDLPESVKMR
IPPDVLARGLVVGDEEVRKYLSSVRDVQRNLKYPLKDGVARRDDEEAWRV
LKELARYTLAQFPVSDPEFAGWLVAVALSALAPDYMYKAIFDIYDELASE
FKIYAVTILPQPLAVAIAENAVNCVIVEGGHGNIQVAPISFALIREGLVA
LNRGGAEANAITREILKDIGYSDIAREEYAVEVVKRAVGLVPRRLKEAIR
AAKSDPDRFVTKVRLSPVVEVEIPREYAWTRFLIGEIVFDPNHEEIKSYI
EQSRLRIENAVIGDVTLYGEMDVASAIITSLRNVSVEIQERVASQIILSG
GAFSWRVPPGMEDVAADSVTRVKIALEEKSPALASKVEVRLVSEPQYSVW
RGAVIYGYALPLSLEWSDTTREGWRFP
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 chain4bql Chain D 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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PDB4bql Structure of Crenactin, an Archaeal Actin Homologue Active at 90Degc.
Resolution3.34 Å
Binding residue
(original residue number in PDB)		G19 T20 S21 K24 G183 H184 E235 K238 R239 G354 S357 W358 Q399
Binding residue
(residue number reindexed from 1)		G16 T17 S18 K21 G180 H181 E232 K235 R236 G351 S354 W355 Q396
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:4bql, PDBe:4bql, PDBj:4bql
PDBsum4bql
PubMed24531483
UniProtA3MWN5|CREN1_PYRCJ Crenactin (Gene Name=cren-1)

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