Structure of PDB 6zpi Chain C Binding Site BS01

Receptor Information
>6zpi Chain C (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDAIKVFVRIRPPAEQNLSLSVLSSTSLRLHSNPEPKTFTFDHVADVDTT
QESVFATVAKSIVESCMSGYNGTIFAYGQTGSGKTFTMMGPSESFSHNLR
GVIPRSFEYLFSLIDREKEGKSFLSKCSFIEIYNEQIYDLLDSASAGLYL
REHIKKGVFVVGAVEQVVTSAAEAYQVLSGGWRNRRVASTSMNRESSRSH
AVFTITIESMEKVNIRTSLLNLVDLAGSERQKDTHAEGMRLKEAGNINRS
LSTLGQVITALVDVGNGKQRHVSYRDSKLTFLLRDSLGGNAKTAIIANVH
PGSRSFGETLSTLNFAQRAKLIKNKAVVNEDT
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 chain6zpi Chain C Residue 601 [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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PDB6zpi The mechanism of kinesin inhibition by kinesin-binding protein.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		R34 P35 T111 G112 G114 K115 T116 F117 N230 E232 S234 G268
Binding residue
(residue number reindexed from 1)		R11 P12 T80 G81 G83 K84 T85 F86 N193 E195 S197 G227
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003777 microtubule motor activity
GO:0005524 ATP binding
GO:0008017 microtubule binding
Biological Process
GO:0007018 microtubule-based movement

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6zpi, PDBe:6zpi, PDBj:6zpi
PDBsum6zpi
PubMed33252036
UniProtQ9NS87|KIF15_HUMAN Kinesin-like protein KIF15 (Gene Name=KIF15)

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