Structure of PDB 6tug Chain B Binding Site BS03

Receptor Information
>6tug Chain B (length=415) Species: 888064 (Enterococcus italicus DSM 15952) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMKILFSPIGNTDPWRNDRDGAMLHIVRHYQPDRVVLFFTESIWQGNQHF
SGQQAFDWVKIIQSINENCQIEIKCDTIEVENDFDAYKDLFHQYLVEEKR
KYPNAEIFLNVTSGTPQMETTLCLEYVTYPDKMRCIQVSTPLKYAQADCQ
EVDLEIVNEEESQQPSRCHKIAILSFREAIVRNQIKSLLDNYDYEAALQL
VASQKSFRNGKEIRKKLKELIDDIKMHRVFSYLIKQYPRNEKLQKALLHT
ILLEMRHQRGDIAETLIRVKSIAEYIVEQYIQKNYPYLIIYKEDKPYFNV
SYSQELTESYLALMDMTVDSLDRILGFPAYRDFLQLLEASNEMTNEMNKV
NEINNLRNKVAHNLDSLNLDRDKNGRKITNAVTAVRTMLLAVFPEVQEND
FHYLKQFNQSIKELL
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 B Residue 503 [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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PDB6tug Activation and self-inactivation mechanisms of the cyclic oligoadenylate-dependent CRISPR ribonuclease Csm6.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		T11 T111 V137 T139 P140 R173
Binding residue
(residue number reindexed from 1)		T12 T112 V138 T140 P141 R167
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

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

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