Structure of PDB 6bbn Chain E Binding Site BS01

Receptor Information
>6bbn Chain E (length=378) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNCVKEVEKLQEKREKRRLQQQELREKRAQDVDATNPNYEIMCMIRDFRG
SLDYRPLPIDEHRICVCVRKRPLNKKETQMKDLDVITIPSKDVVMVHEPK
QKVDLTRYLENQTFRFDYAFDDSAPNEMVYRFTARPLVETIFERGMATCF
AYGQTGSGKTHTMGGDSKGIYALAARDVFLMLKKPNYKKLELQVYATFFE
IYSGKVFDLLNRKTKLRVLEDGKQQVQVVGLQEREVKCVEDVLKLIDIGN
SCRTSAHSSRSHAVFQIILRRKGKLHGKFSLIDLAGNERGADTSSADRQT
RLEGAEINKSLLALKECIRALGRNKPHTPFRASKLTQVLRDSFIGENSRT
CMIATISPGMASCENTLNTLRYANRVKE
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 chain6bbn Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6bbn Ternary complex of Kif2A-bound tandem tubulin heterodimers represents a kinesin-13-mediated microtubule depolymerization reaction intermediate.
Resolution3.514 Å
Binding residue
(original residue number in PDB)		R229 T315 G316 G318 K319 T320 H321 S432 S433 G460
Binding residue
(residue number reindexed from 1)		R69 T155 G156 G158 K159 T160 H161 S258 S259 G286
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:6bbn, PDBe:6bbn, PDBj:6bbn
PDBsum6bbn
PubMed29980677
UniProtO00139|KIF2A_HUMAN Kinesin-like protein KIF2A (Gene Name=KIF2A)

[Back to BioLiP]