Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T28484 Target Info
Target Name Kinesin-like protein KIF11 (KIF11)
Synonyms Thyroid receptor interacting protein 5; TRIP5; Kinesin-related motor protein Eg5; Kinesin-like spindle protein HKSP; Kinesin-like protein 1; KIF11; Eg5
Target Type Clinical trial Target
Gene Name KIF11
Biochemical Class Kinesin-like protein family
UniProt ID
KIF11_HUMAN
Ligand General Information  Top
Ligand Name Ispinesib mesylate Ligand Info
Canonical SMILES CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C.CS(=O)(=O)O
InChI 1S/C30H33ClN4O2.CH4O3S/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22;1-5(2,3)4/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3;1H3,(H,2,3,4)/t27-;/m1./s1
InChIKey MRKSDPIHUJSKRA-HZPIKELBSA-N
PubChem Compound ID 6450816
Drug Binding Sites of Target  Top
PDB ID: 4AP0      The mitotic kinesin Eg5 in complex with Mg-ADP and ispinesib
Method X-ray diffraction Resolution 2.59 Å Mutation No [1]
PDB Sequence
KNIQVVVRCR
26
PFNLAERKAS
36
AHSIVECDPV
46
RKEVSVRTGG
56
LSRKTYTFDM
70

VFGASTKQID
80
VYRSVVCPIL
90
DEVIMGYNCT
100
IFAYGQTGTG
110
KTFTMEGERS
120

PNEEYTWEED
130
PLAGIIPRTL
140
HQIFEKLTDN
150
GTEFSVKVSL
160
LEIYNEELFD
170

LLNPSSDVSE
180
RLQMFDDPRN
190
KRGVIIKGLE
200
EITVHNKDEV
210
YQILEKGAAK
220

RTTAATLMNA
230
YSSRSHSVFS
240
VTIHMKEVKI
258
GKLNLVDLAG
268
SENIGRINQS
291

LLTLGRVITA
301
LVERTPHVPY
311
RESKLTRILQ
321
DSLGGRTRTS
331
IIATISPASL
341

NLEETLSTLE
351
YAHRAKNILN
361
KPEVN
Residue
Distance (Å)
MET115
4.390
GLU116
3.624
GLY117
3.583
GLU118
3.546
ARG119
3.253
TRP127
3.105
ASP130
3.797
ALA133
4.253
ILE136
3.487
PRO137
3.556
LEU140
4.925
Residue
Distance (Å)
LEU160
3.418
LEU171
3.840
VAL210
3.482
TYR211
3.475
LEU214
3.080
GLU215
3.843
GLY217
3.639
ALA218
3.836
ARG221
3.138
PHE239
4.949
PDB ID: 4A5Y      Intermediate state of human kinesin Eg5 in complex with Ispinesib
Method X-ray diffraction Resolution 2.45 Å Mutation No [2]
PDB Sequence
KNIQVVVRCR
26
PFNLAERKAS
36
AHSIVECDPV
46
RKEVSVRTGG
56
LADKSSRKTY
66

TFDMVFGAST
76
KQIDVYRSVV
86
CPILDEVIMG
96
YNCTIFAYGQ
106
TGTGKTFTME
116

GERSPNEEYT
126
WEEDPLAGII
136
PRTLHQIFEK
146
LTDNGTEFSV
156
KVSLLEIYNE
166

ELFDLLNPSS
176
DVSERLQMFD
186
DPRNKRGVII
196
KGLEEITVHN
206
KDEVYQILEK
216

GAAKRTTAAT
226
LMNAYSSRSH
236
SVFSVTIHMK
246
ETEELVKIGK
260
LNLVDLAGSE
270

NRAREAGNIN
289
QSLLTLGRVI
299
TALVERTPHV
309
PYRESKLTRI
319
LQDSLGGRTR
329

TSIIATISPA
339
SLNLEETLST
349
LEYAHRAKNI
359
LNKP
Residue
Distance (Å)
THR112
3.825
MET115
4.458
GLU116
2.881
GLY117
3.705
GLU118
3.363
ARG119
3.859
TRP127
3.458
ASP130
3.922
ALA133
3.947
ILE136
3.492
PRO137
3.558
Residue
Distance (Å)
LEU140
4.526
LEU160
3.133
LEU171
4.480
VAL210
4.204
TYR211
3.659
LEU214
3.346
GLU215
3.867
GLY217
3.664
ALA218
3.902
ARG221
3.549
References  Top
REF 1 The structure of the ternary Eg5-ADP-ispinesib complex. Acta Crystallogr D Biol Crystallogr. 2012 Oct;68(Pt 10):1311-9.
REF 2 Snapshots of ispinesib-induced conformational changes in the mitotic kinesin Eg5. J Biol Chem. 2013 Jun 21;288(25):18588-98.

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