Structure of PDB 6ifr Chain A Binding Site BS03

Receptor Information
>6ifr Chain A (length=694) Species: 767463 (Streptococcus thermophilus ND03) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKEKIDLFYGALLHNIGKVIQRATGERKKHALVGADWFDEIADNQVISDQ
IRYHMADHLAYITYIADNIASGYTNQADIFNVFGAQTDKRYFKPTVLNLK
SKPNFASATYEPFSKGDYAAIATRIKNELAEFEFNQVQIDSLLNLFEATL
SFVPSSTNTKEIADISLADHSRLTAAFALAIYDYLEDKGRHNYKEDLFTK
VSAFYEEEAFLLASFDLSGIQDFIYNIAAKQLKARSLYLDFMSEYIADSL
LDKLGLNRANMLYVGGGHAYFVLANTEKTVETLVQFEKDFNQFLLANFQT
RLYVAFGWGSFAAKDIMSELNSPESYRQVYQKASRMISKKKISRYDYQTL
MLLNRDICRGLYQFSKEIAHDHFIITENEGLPIGPNACLKGVAFEKLSQE
AFSRVYVKNDYKAGTVKATHVFVGDYQCDEIYNYAALSKNENGLGIKRLA
VVRLDVDDLGAAFMAGFSQQGNGQYSTLSRSATFSRSMSLFFKVYINQFA
SDKKLSIIYAGGDDVFAIGSWQDIIAFTVELRENFIKWTNGKLTLSAGIG
LFADKTPISLMAHQTGELEEAAKGNEKDSISLFSSDYTFKFDRFITNVYD
DKLEQIRYFFNHQDERGKNFIYKLIELLRNHDRMNMARLAYYLTRLEELT
RETDRDKFKTFKNLFYSWYTNKNDKDRKEAELALLLYIYEIRKD
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 chain6ifr Chain A Residue 802 [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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PDB6ifr Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Y300 D521 L523 S549 G576 D577 K637 K641
Binding residue
(residue number reindexed from 1)		Y263 D457 L459 S485 G512 D513 K573 K577
Annotation score4
External links