Structure of PDB 6vpo Chain C Binding Site BS01

Receptor Information
>6vpo Chain C (length=330) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNIQVYVRVRPLNSRERCIRSAEVVDVVGPREVVTRHTLDSKLTKKFTFD
RSFGPESKQCDVYSVVVSPLIEEVLNGYNCTVFAYGQTGTGKTHTMVGNE
TWEDDSDIGIIPRALSHLFDELRMMEVEYTMRISYLELYNEELCDLLSTD
DTTKIRIFDDSTKKGSVIIQGLEEIPVHSKDDVYKLLEKGKERRKTATTL
MNAQSSRSHTVFSIVVHIREDMLKIGKLNLVDLAGSENVSKAGNEGIRVR
ETVNINQSLLTLGRVITALVDRAPHVPYRESKLTRLLQESLGGRTKTSII
ATISPGHKDIEETLSTLEYAHRAKNIQNKP
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 chain6vpo Chain C Residue 501 [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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PDB6vpo The kinesin-5 tail domain directly modulates the mechanochemical cycle of the motor domain for anti-parallel microtubule sliding.
Resolution4.4 Å
Binding residue
(original residue number in PDB)		R25 P28 G106 T107 G108 K109 T110 H111 N225 Q227 S228 S229
Binding residue
(residue number reindexed from 1)		R8 P11 G89 T90 G91 K92 T93 H94 N202 Q204 S205 S206
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:6vpo, PDBe:6vpo, PDBj:6vpo
PDBsum6vpo
PubMed31958056
UniProtP46863|KL61_DROME Kinesin-like protein Klp61F (Gene Name=Klp61F)

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