Structure of PDB 9asi Chain A Binding Site BS05

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 805 [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)		Y304 H309 D520 V521 D522 N523 L524 F528 S546 D576 K636 K649
Binding residue
(residue number reindexed from 1)		Y298 H303 D514 V515 D516 N517 L518 F522 S540 D570 K630 K643
Annotation score4
External links