Structure of PDB 4cj7 Chain A Binding Site BS01

Receptor Information
>4cj7 Chain A (length=426) Species: 410359 (Pyrobaculum calidifontis JCM 11548) [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 chain4cj7 Chain A Residue 1431 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4cj7 Crenactin from Pyrobaculum Calidifontis is Closely Related to Actin in Structure and Forms Steep Helical Filaments.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		T20 S21 K24 G183 H184 G208 E235 K238 R239 W358 Q399
Binding residue
(residue number reindexed from 1)		T16 S17 K20 G179 H180 G204 E231 K234 R235 W354 Q395
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:4cj7, PDBe:4cj7, PDBj:4cj7
PDBsum4cj7
PubMed24486010
UniProtA3MWN5|CREN1_PYRCJ Crenactin (Gene Name=cren-1)

[Back to BioLiP]