Structure of PDB 6tug Chain A Binding Site BS02

Receptor Information
>6tug Chain A (length=408) Species: 888064 (Enterococcus italicus DSM 15952) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMKILFSPIGNTDPWRNDRDGAMLHIVRHYQPDRVVLFFTESIWQGNQH
FSGQQAFDWVKIIQSINENCQIEIKCDTIEVENDFDAYKDLFHQYLVEEK
RKYPNAEIFLNVTSGTPQMETTLCLEYVTYPDKMRCIQVSTPLTKYAQAD
CQEVDLEIVNEEESQQPSRCHKIAILSFREAIVRNQIKSLLDNYDYEAAL
QLVASQKSFRNGKEIRKKLKELIDDIKMHRVFSYLIKQYPRNEKLQKALL
HTILLEMRHQRGDIAETLIRVKSIAEYIVEQYIQKNYPYLIIYKEDKPYF
NVSYSQELTESYLALMDSGFPAYRDFLQLLEASNEMTNEMNKVNEINNLR
NKVAHNLDSLNLDRDKNGRKITNAVTAVRTMLLAVFPEVQENDFHYLKQF
NQSIKELL
Ligand information
Ligand IDAF2
InChIInChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1
InChIKeyWMEBOUQKZKATDW-QYYRPYCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(F)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N
FormulaC10 H13 F N5 O6 P
Name2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)
ChEMBLCHEMBL1230853
DrugBank
ZINCZINC000031414003
PDB chain6tug Chain A Residue 502 [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]
PDB6tug Activation and self-inactivation mechanisms of the cyclic oligoadenylate-dependent CRISPR ribonuclease Csm6.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		E80 N81 T114 P115
Binding residue
(residue number reindexed from 1)		E82 N83 T116 P117
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0004519 endonuclease activity
Biological Process
GO:0051607 defense response to virus

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6tug, PDBe:6tug, PDBj:6tug
PDBsum6tug
PubMed32221291
UniProtE6LHV2|CSM6_ENTI1 CRISPR system endoribonuclease Csm6 (Gene Name=csm6)

[Back to BioLiP]