Structure of PDB 6o74 Chain A Binding Site BS01

Receptor Information
>6o74 Chain A (length=704) Species: 342948 (Thermococcus onnurineus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIDELTALGGLLHDIGKPVQRAGLYSGDHSTQGARFLRDLAENTGRAEY
ELLSLFSEFHNDELMIRRIKELSPERFGLTMEDVLNALWIVYEADNLASP
QASRPLYSVFNPGKAYPWAELDFEKELPVPGDVFSIRSQDYRELVKRLWE
ELSKAKLRSDRLLPVLEKYLTFVSSVTSEGNIISLYDHMRMTSAIALAML
RAGCAEGRCRKEKRFLLIEGDFSGIQDFIYRVSTLKYLRARSAYLELIGW
DVVLEILSRLGLTRANVVFNAGGHFMIIAQNTPDAVKELEEIRAKAVEWL
YREFESDLYLAIEWEPVSGREFGREGNLFAEARKRLKHKLTVRKLKRFGE
IKGLFECNRLVSLPKLLGFGRTAKNDAGVLVEGPFSGFVPYLQGGRPVGE
QILVKNTLNPGEIPESAQFVPYFVADYFKKDPKGGVATFEELSMASTGTR
RLGVMKGDVDRLGEFFSSMDSPSKLATASRFMDYFFKGYIGAIIEGKFGY
IIGDVPSLRDWPEEPDIVVVYAGGDDFFIVGAWDQIFELAFRVRRAFNAY
TGGKLTLSVGLGYFDERTPIYRMADVVSERLDTAKDEGRNRVFVVGRSRP
LDGKHKLSYEWNHYEELWRTYAPRIYAGNGRLKGKLESKKGLLWKLLEIR
ELYVRDPNDVRWAYLTSDLFPELVGIDTKAVERKEPQPVYWVDGVLKIVL
MAVR
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 chain6o74 Chain A Residue 801 [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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PDB6o74 Second Messenger cA4Formation within the Composite Csm1 Palm Pocket of Type III-A CRISPR-Cas Csm Complex and Its Release Path.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		F290 H295 D521 V522 R524 L525 G526 F529 S542 D546 G587 D588 K648 R652
Binding residue
(residue number reindexed from 1)		F269 H274 D458 V459 R461 L462 G463 F466 S479 D483 G524 D525 K585 R589
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:6o74, PDBe:6o74, PDBj:6o74
PDBsum6o74
PubMed31326272
UniProtB6YWB8|CAS10_THEON CRISPR system single-strand-specific deoxyribonuclease Cas10/Csm1 (subtype III-A) (Gene Name=csm1)

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