Structure of PDB 9asi Chain A Binding Site BS03

Receptor Information
>9asi Chain A (length=751) Species: 1360 (Lactococcus lactis subsp. lactis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKINLVCGSLLADIGKIIYRGTSERAKHSKLGGDFIKSFEQFRNTELTD
CIRYHHAQEITSVKSNKEKNSLFYITYIADNISSGMDRRKDLEEGAEGFN
WDKKVALGSVFNVLNEKEKGRQNYSYPFVAEPLNFPTATQNQYTTSYYDG
LITDMKTILQRLKPDKEHINSLLQMMESLWSYVPSSTDKNQLVDISLYDH
SRTTAAIASAIYDYFQAENITDYQKELFDYNATEFYDKNAFLMMNFDMSG
VQNFIYNISGSKALKSLRARSFYLDMLLEYISDNLLEKLELSRANILYVG
GGHAYLLLANTNKTKAILSDFEHDLKTWFLDKFKIDLYVAMAYTEVSAND
LMNHNGHYRDIYRRLSQKTSAKKANRYTAEEILNLNHQGTENARECRECK
RSDLLIEEDDICEICDSLQKVSRDLTRENIFVIANEGVLDMPFGKKMSAL
SYSQADKLKKSNAEVQIYAKNISEIGQNLMTRIDMGDYTYRSDFHEMLEE
VEVGINRLGVLRADVDNLGQAFINGIPDDYLSISRTATFSRAMSRFFKNY
LNQLLAEKSYKINVIYAGGDDLFMIGAWQDILDFSIVLKQKFADFTQNKL
SISAGIGMFREKYPVARMASLTGDLEDAAKDYKPDERAVQATKNAVTLFD
ATNVFSWDTLENDIFVKLDAITKNFEKLDETGKAFIYRLIDLLRGVNENQ
QINIARLAYTLSRMEEKIGKTFAQELYNWANADRKTLIMALEIYILKTRE
R
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 chain9asi 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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PDB9asi Molecular basis for cA6 synthesis by a type III-A CRISPR-Cas enzyme and its conversion to cA4 production.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		S255 G256 V257 Q258 I261 S277 G307 G308 K379 Y572 D577
Binding residue
(residue number reindexed from 1)		S249 G250 V251 Q252 I255 S271 G301 G302 K373 Y566 D571
Annotation score4
External links