Structure of PDB 6ifk Chain A Binding Site BS03

Receptor Information
>6ifk Chain A (length=734) Species: 767463 (Streptococcus thermophilus ND03) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKEKIDLFYGALLHNIGKVIQRATGERKKHALVGADWFDEIADNQVISDQ
IRYHMANYQSDKLDHLAYITYIADNIASGVDRTYTNQADIFNVFGAQTDK
RYFKPTVLNLKSKPNFASATYEPFSKGDYAAIATRIKNELAEFEFNQVQI
DSLLNLFEATLSFVPSSTNTKEIADISLADHSRLTAAFALAIYDYLEDKG
RHNYKEDLFTKVSAFYEEEAFLLASFDLSGIQDFIYNINIATNGAAKQLK
ARSLYLDFMSEYIADSLLDKLGLNRANMLYVGGGHAYFVLANTEKTVETL
VQFEKDFNQFLLANFQTRLYVAFGWGSFAAKDIMNSPESYRQVYQKASRM
ISKKKISRYDYQTLMLLNRGGKSSERECEICHSVENLVSYHDQKVCDICR
GLYQFSKEIAHDHFIITENEGLPIGPNACLKGVAFEKLSQEAFSRVYVKN
DYKAGTVKATHVFVGDYQCDEIYNYAALSKNENGLGIKRLAVVRLDVDDL
GAAFMAGFSQQGNGQYSTLSRSATFSRSMSLFFKVYINQFASDKKLSIIY
AGGDDVFAIGSWQDIIAFTVELRENFIKWTNGKLTLSAGIGLFADKTPIS
LMAHQTGELEEAAKGNEKDSISLFSSDYTFKFDRFITNVYDDKLEQIRYF
FNHQDERGKNFIYKLIELLRNHDRMNMARLAYYLTRLEELTRETDRDKFK
TFKNLFYSWYTNKNDKDRKEAELALLLYIYEIRK
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6ifk 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6ifk Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y300 H305 D519 V520 D521 D522 L523 F527 S549 G576 K637 K641
Binding residue
(residue number reindexed from 1)		Y280 H285 D496 V497 D498 D499 L500 F504 S526 G553 K614 K618
Annotation score4
External links