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 N-(3-Aminopropyl)-N-[(1r)-1-(3-Benzyl-7-Chloro-4-Oxo-4h-Chromen-2-Yl)-2-Methylpropyl]-4-Methylbenzamide Ligand Info
Canonical SMILES CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=C(C(=O)C3=C(O2)C=C(C=C3)Cl)CC4=CC=CC=C4)C(C)C
InChI 1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1
InChIKey PGXYIBJJCLWJST-MUUNZHRXSA-N
PubChem Compound ID 9936388
Drug Binding Sites of Target  Top
PDB ID: 4AS7      Eg5 complex 1
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [1]
PDB Sequence
GKNIQVVVRC
25
RPFNLAERKA
35
SAHSIVECDP
45
VRKEVSVRTG
55
GLADKSSRKT
65

YTFDMVFGAS
75
TKQIDVYRSV
85
VCPILDEVIM
95
GYNCTIFAYG
105
QTGTGKTFTM
115

EGERSPNEEY
125
TWEEDPLDGI
135
IPRTLHQIFE
145
KLTDNGTEFS
155
VKVSLLEIYN
165

EELFDLLNPS
175
SDVSERLQMF
185
DDPRNKRGVI
195
IKGLEEITVH
205
NKDEVYQILE
215

KGAAKRTTAA
225
TLMNAYSSRS
235
HSVFSVTIHM
245
KETTIDGEEL
255
VKIGKLNLVD
265

LAGSENIGRS
275
GAVDKRAREA
285
GNINQSLLTL
295
GRVITALVER
305
TPHVPYRESK
315

LTRILQDSLG
325
GRTRTSIIAT
335
ISPASLNLEE
345
TLSTLEYAHR
355
AKNILNKPE
Residue
Distance (Å)
THR112
3.723
MET115
4.406
GLU116
2.712
GLY117
3.599
GLU118
3.227
ARG119
3.470
TRP127
3.305
ASP130
3.610
ASP133
2.944
ILE136
3.384
PRO137
3.726
Residue
Distance (Å)
LEU140
4.942
LEU160
3.257
LEU171
4.263
VAL210
4.168
TYR211
3.432
LEU214
3.185
GLU215
3.756
GLY217
3.437
ALA218
3.592
ARG221
3.432
PDB ID: 4BXN      Eg5(WT) complex
Method X-ray diffraction Resolution 2.79 Å Mutation No [1]
PDB Sequence
GKNIQVVVRC
25
RPFNLAERKA
35
SAHSIVECDP
45
VRKEVSVRTG
55
ADKSSRKTYT
67

FDMVFGASTK
77
QIDVYRSVVC
87
PILDEVIMGY
97
NCTIFAYGQT
107
GTGKTFTMEG
117

ERSPNEEYTW
127
EEDPLAGIIP
137
RTLHQIFEKL
147
TDNGTEFSVK
157
VSLLEIYNEE
167

LFDLLNPSSD
177
VSERLQMFDD
187
PRNKRGVIIK
197
GLEEITVHNK
207
DEVYQILEKG
217

AAKRTTAATL
227
MNAYSSRSHS
237
VFSVTIHMKE
247
TTIDGEELVK
257
IGKLNLVDLA
267

GSENIGRSGA
277
VDKRAREAGN
287
INQSLLTLGR
297
VITALVERTP
307
HVPYRESKLT
317

RILQDSLGGR
327
TRTSIIATIS
337
PASLNLEETL
347
STLEYAHRAK
357
NILNKPE
Residue
Distance (Å)
THR112
3.992
PHE113
4.570
MET115
4.627
GLU116
2.178
GLY117
2.064
GLU118
1.952
ARG119
3.020
TRP127
3.933
ASP130
3.754
LEU132
4.127
ALA133
2.693
GLY134
4.155
Residue
Distance (Å)
ILE136
3.926
PRO137
2.849
TYR211
2.220
LEU214
2.364
GLU215
2.143
LYS216
2.763
GLY217
2.316
ALA218
1.348
ALA219
3.106
ARG221
2.121
PHE239
4.848
References  Top
REF 1 Mitotic kinesin Eg5 overcomes inhibition to the phase I/II clinical candidate SB743921 by an allosteric resistance mechanism. J Med Chem. 2013 Aug 22;56(16):6317-29.

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