Structure of PDB 3ung Chain C Binding Site BS04

Receptor Information
>3ung Chain C (length=548) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVKDPTLLRIKIVPVQPFIANSRKQLDLWASSHLLSMLMYKALEVIVDKF
GPEHVIYPSLRDQPFFLKFYLGENIGDEILVANLPNKALAIVSGKEAEKI
EEEIKKRIRDFLLQLYREAVDWAVENGVVKVDRSEKDSMLKEAYLKIVRE
YFTVSITWVSLAIYPLLVKILDSLGERKVTEEGWKCHVCGENLAIFGDMY
DHDNLKSLWLDEEPLCPMCLIKRYYPVWIRSKTGQKIRFESVVDVALLYK
NWRKIFDEKYGKDLVSKAREVSEDFVKDNMLVDSDLYYSSTWESGLDEEK
VKEVVDFLNAAYKEIGNPPKYYAILVMDGDDMGTPQVHVAISQALANFSI
REVRSVVKDEGLLIYAGGDDVLAILPVDKALEVAYKIRKEFGKSWKLSAG
ILIVHYKHPLYDALEKARDLLNNKAKNVPGKDTLAIGLLKRSGSYYISLV
GWELIRVFYNSELRKKLLGKRFIYHVLREVDTWPKVGIDEMLKFEVIRHI
KEETKELREKIYGEIKDLLEHVRGNNEVEKVRGLFTFLKIITDAEVFP
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 chain3ung Chain C Residue 904 [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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PDB3ung Structure of the Cmr2 Subunit of the CRISPR-Cas RNA Silencing Complex.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		V229 I233 S246 Y669 D674
Binding residue
(residue number reindexed from 1)		V15 I19 S32 Y365 D370
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3ung, PDBe:3ung, PDBj:3ung
PDBsum3ung
PubMed22405013
UniProtQ8U1S6|CMR2_PYRFU CRISPR system Cmr subunit Cmr2 (Gene Name=cmr2)

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