Structure of PDB 3w2w Chain A Binding Site BS03

Receptor Information
>3w2w Chain A (length=618) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKDPTLLRIKIVPVQPFIANSRKQLDLWASSHLLSMLMYKALEVIVDKFG
PEHVIYPSLRDQPFFLKFYLGENIGDEILVANLPNKALAIVSGKEAEKIE
EEIKKRIRDFLLQLYREAVDWAVENGVVKVDRSEKDSMLKEAYLKIVREY
FTVSITWVSLSEKEDIYQVTENAGLSDEDVKKWLKFAEKKENSRVLERIA
IYPLLVKILDSLGERKVTEERFEKSEQLKGWKCHVCGENLAIFGDMYDHD
NLKSLWLDEEPLCPMCLIKRYYPVWIRSKTGQKIRFESVVDVALLYKNWR
KIFDEKYGKDLVSKAREVSEDFVKDNMLVDSDLYYSSTWESGDEEKVKEV
VDFLNAAYKEIGNPPKYYAILVMDGDDMGKVISGEVLYSTPQVHVAISQA
LANFSIREVRSVVKDEGLLIYAGGDDVLAILPVDKALEVAYKIRKEFGKS
FELLPGWKLSAGILIVHYKHPLYDALEKARDLLNNKAKNVPGKDTLAIGL
LKRSGSYYISLVGWELIRVFYNSELRKKLLEEGVGKRFIYHVLREVDTWP
KVGIDEMLKFEVIRHIRGRNKEETKELREKIYGEIKDLLEHVRGNNEVEK
VRGLFTFLKIITDAEVFP
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3w2w Chain A Residue 903 [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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PDB3w2w Crystal Structure of the Cmr2-Cmr3 Subcomplex in the CRISPR-Cas RNA Silencing Effector Complex.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y271 K301 D600 G601 D603 M604 G605 I608 H642 K739 K744
Binding residue
(residue number reindexed from 1)		Y56 K86 D374 G375 D377 M378 G379 I382 H394 K488 K493
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F264 I270
Catalytic site (residue number reindexed from 1) F49 I55
Enzyme Commision number ?
External links
PDB RCSB:3w2w, PDBe:3w2w, PDBj:3w2w
PDBsum3w2w
PubMed23583914
UniProtQ8U1S6|CMR2_PYRFU CRISPR system Cmr subunit Cmr2 (Gene Name=cmr2)

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