Structure of PDB 8uty Chain K Binding Site BS02

Receptor Information
>8uty Chain K (length=386) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASVKVAVRVRPFNSREMSRDSKCIIQMSGSTTTIVNPKQPKETPKSFSFD
YSYWSHTSPEDINYASQKQVYRDIGEEMLQHAFEGYNVCIFAYGQTGAGK
SYTMMGKQEKDQQGIIPQLCEDLFSRINDTTNDNMSYSVEVSYMEIYCER
VRDLLNPKNKGNLRVREHPLLGPYVEDLSKLAVTSYNDIQDLMDSGNKAR
TVAATNMNETSSRSHAVFNIIFTQKRHDAETNITTEKVSKISLVDLAGSE
RADSTGAKGTRLKEGANINKSLTTLGKVISALAEMDSGPNKNKKKKKTDF
IPYRDSVLTWLLRENLGGNSRTAMVAALSPADINYDETLSTLRYADRAKQ
IRCNAVINEDLNNKLIRELKDEVTRLRDLLYAQGLG
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 chain8uty Chain K Residue 502 [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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PDB8uty Cryo-EM of human KIF1A reveals its mechanism of motility and the effect of its pathogenic variant P305L
Resolution3.3 Å
Binding residue
(original residue number in PDB)		P14 G102 K103 S104 Y105 N211 S214 S215
Binding residue
(residue number reindexed from 1)		P11 G99 K100 S101 Y102 N208 S211 S212
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8uty, PDBe:8uty, PDBj:8uty
PDBsum8uty
PubMed38956021
UniProtQ12756|KIF1A_HUMAN Kinesin-like protein KIF1A (Gene Name=KIF1A)

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