Structure of PDB 6o7e Chain A Binding Site BS04

Receptor Information
>6o7e Chain A (length=771) Species: 523850 (Thermococcus onnurineus NA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIDELTALGGLLANIGKPVQRAGLYSGDHSTQGARFLRDLAENTGRAEYE
LLSLFSEFHHKGHMKNDELMIRRIKELSPERFGLTMEDVLNALWIVYEAD
NLASGEPQASRPLYSVFNPGKAYPWAELDFEKELPVPGDVFSIRSQDYRE
LVKRLWEELSKAKLRSDRLLPVLEKYLTFVSSVTSEGNIISLYDHMRMTS
AIALAMLRAGCTAEDVRSGRCRKEKRFLLIEGDFSGIQDFIYRVSGKGTL
KYLRARSAYLELIGWDVVLEILSRLGLTRANVVFNAGGHFMIIAQNTPDA
VKELEEIRAKAVEWLYREFESDLYLAIEWEPVSGREFGREGGKNLFAEAR
KRLKHKLTVRKLKRFGEIKGLFEHGHTERLAECPVCGRELPEGKLEPSAS
DPETKVCPTCNRLVSLGGNLPKLLGFGRTAKNDAGVLVEGPFSGFVPYLQ
GGRPVGEQILVKNTLNPGEIPESAQFVPYFVADYFKKDPKGGVATFEELS
MASTGTRRLGVMKGDVDRLGEFFSSMDSPSKLATASRFMDYFFKGYIGAI
IEGKFGYIIGDVPSLRDWPEEPDIVVVYAGGDDFFIVGAWDQIFELAFRV
RRAFNAYTGGKLTLSVGLGYFDERTPIYRMADVVSERLDTAKDEGRNRVF
VVGRSRPLDGKHKLSYEWNHYEELWRTYAPRIYAGNGRLKGKLESKKGLL
WKLLEIRELYVRDPNDVRWAYLTAYLLGRHGLSDLFPELVGIDTKAVERK
EPQPVYWVDGVLKIVLMAVRR
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 chain6o7e Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6o7e Second Messenger cA4Formation within the Composite Csm1 Palm Pocket of Type III-A CRISPR-Cas Csm Complex and Its Release Path.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I243 Q244 I247 S263 L266 G293 K367 Y584 D589
Binding residue
(residue number reindexed from 1)		I237 Q238 I241 S257 L260 G287 K361 Y578 D583
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.-
3.1.-.-
Gene Ontology
Molecular Function
GO:0004519 endonuclease activity
GO:0004527 exonuclease activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0042802 identical protein binding
Biological Process
GO:0051607 defense response to virus

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6o7e, PDBe:6o7e, PDBj:6o7e
PDBsum6o7e
PubMed31326272
UniProtB6YWB8|CAS10_THEON CRISPR system single-strand-specific deoxyribonuclease Cas10/Csm1 (subtype III-A) (Gene Name=csm1)

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