Structure of PDB 8uto Chain K Binding Site BS01

Receptor Information

>8uto 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
IRCNAVINEDPNNKLIRELKDEVTRLRDLLYAQGLG

Ligand information

Ligand ID

ANP

InChI

InChI=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

InChIKey

PVKSNHVPLWYQGJ-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(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 12.01	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0	c1nc(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

Formula

C10 H17 N6 O12 P3

Name

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

PDB chain

8uto Chain K Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8uto Cryo-EM of human KIF1A reveals its mechanism of motility and the effect of its pathogenic variant P305L
Resolution	3.2 Å
Binding residue (original residue number in PDB)	R13 P14 G100 A101 G102 K103 S104 Y105 N211 S215
Binding residue (residue number reindexed from 1)	R10 P11 G97 A98 G99 K100 S101 Y102 N208 S212
Annotation score	4

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:8uto, PDBe:8uto, PDBj:8uto
PDBsum	8uto
PubMed	38956021
UniProt	Q12756\|KIF1A_HUMAN Kinesin-like protein KIF1A (Gene Name=KIF1A)

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