Structure of PDB 6ifk Chain A Binding Site BS04

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 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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PDB6ifk Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D247 I251 Q252 I255 S273 G303 K378 Y573
Binding residue
(residue number reindexed from 1)		D227 I231 Q232 I235 S253 G283 K355 Y550
Annotation score4
External links