Structure of PDB 8utn Chain N Binding Site BS01

Receptor Information
>8utn Chain N (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGASVKVAVRVRPFNSREMSRDSKCIIQMSGSTTTIVNPKQPKETPKSFS
FDYSYWSHTSPEDINYASQKQVYRDIGEEMLQHAFEGYNVCIFAYGQTGA
GKSYTMMGKQEKDQQGIIPQLCEDLFSRINDTTNDNMSYSVEVSYMEIYC
ERVRDLLNPKNKGNLRVREHPLLGPYVEDLSKLAVTSYNDIQDLMDSGNK
ARTVAATNMNETSSRSHAVFNIIFTQKRHDAETNITTEKVSKISLVDLAG
SERADSTGAKGTRLKEGANINKSLTTLGKVISALAEMDSGPNKNKKKKKT
DFIPYRDSVLTWLLRENLGGNSRTAMVAALSPADINYDETLSTLRYADRA
KQIRCNAVINEDPNNKLIRELKDEVTRLRDLLYAQGLG
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 chain8utn Chain N Residue 501 [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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PDB8utn Cryo-EM of human KIF1A reveals its mechanism of motility and the effect of its pathogenic variant P305L
Resolution3.1 Å
Binding residue
(original residue number in PDB)		P14 S58 T99 G100 G102 K103 S104 Y105 K110
Binding residue
(residue number reindexed from 1)		P13 S57 T98 G99 G101 K102 S103 Y104 K109
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8utn, PDBe:8utn, PDBj:8utn
PDBsum8utn
PubMed38956021
UniProtQ12756|KIF1A_HUMAN Kinesin-like protein KIF1A (Gene Name=KIF1A)

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