Structure of PDB 7nba Chain K Binding Site BS01

Receptor Information
>7nba Chain K (length=331) Species: 5843 (Plasmodium falciparum NF54) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSCVNIKVIVRCRPLNEKEKNDINNEEVVRINNNEVILTINRNNEIYEKK
YSFDYACDKDVDQKTLFNNYIYQIVDEVLQGFNCTLFCYGQTGTGKTYTM
EGKTGLIFRVTKRIFDILNKRKEEKIMYDFNIKISYLEIYNEELCDLLSS
TMKLRIYEDGLNVDKLEEKSINSFEEIYYIICSAIKKRRTAETAYNKKSS
RSHSIFTITLIIKDINESITKIGKLNLVDLAGSENALKSSSLKIRQQESC
NINQSLLTLGRVINSLIENSSYIPYRDSKLTRLLQDSLGGKTKTFIVATI
SPSSLCIDETLSTLDYVFRAKNIKNRPEINI
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 chain7nba Chain K Residue 700 [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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PDB7nba Cryo-EM structure of a microtubule-bound parasite kinesin motor and implications for its mechanism and inhibition.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		R29 T108 G109 G111 T113 Y114 K264 S265 S266
Binding residue
(residue number reindexed from 1)		R13 T92 G93 G95 T97 Y98 K198 S199 S200
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:7nba, PDBe:7nba, PDBj:7nba
PDBsum7nba
PubMed34375637
UniProtO77382

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