Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: ARRY-520 | Ligand Info | |||||
| Structure Description | Eg5-inhibitor complex | PDB:6HKY | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [1] |
| PDB Sequence |
GKNIQVVVRC
25 RPFNLAERKA35 SAHSIVECDP45 VRKEVSVRTG55 GLADKSSRKT65 YTFDMVFGAS 75 TKQIDVYRSV85 VCPILDEVIM95 GYNCTIFAYG105 QTGTGKTFTM115 EGERSPNEEY 125 TWEEDPLAGI135 IPRTLHQIFE145 KLTDNGTEFS155 VKVSLLEIYN165 EELFDLLNPS 175 SDVSERLQMF185 DDPRNKRGVI195 IKGLEEITVH205 NKDEVYQILE215 KGAAKRTTAA 225 TLMNAYSSRS235 HSVFSVTIHM245 KEELVKIGKL261 NLVDLAGSEN271 NINQSLLTLG 296 RVITALVERT306 PHVPYRESKL316 TRILQDSLGG326 RTRTSIIATI336 SPASLNLEET 346 LSTLEYAHRA356 KNILNKPE
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THR112
4.208
MET115
4.686
GLU116
3.080
GLY117
2.840
GLU118
2.923
ARG119
3.147
TRP127
4.199
ASP130
4.619
LEU132
4.836
ALA133
3.473
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: EMD-534085 | Ligand Info | |||||
| Structure Description | X-ray structure of mitotic kinesin-5 (KSP, KIF11, Eg5)in complex with the hexahydro-2H-pyrano[3,2-c]quinoline EMD 534085 | PDB:3L9H | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
GKNIQVVVRC
25 RPFNLAERKA35 SAHSIVECDP45 VRKEVSVRTG55 GLADKSSRKT65 YTFDMVFGAS 75 TKQIDVYRSV85 VCPILDEVIM95 GYNCTIFAYG105 QTGTGKTFTM115 EGERSPNEEY 125 TWEEDPLAGI135 IPRTLHQIFE145 KLTDNGTEFS155 VKVSLLEIYN165 EELFDLLNPS 175 SDVSERLQMF185 DDPRNKRGVI195 IKGLEEITVH205 NKDEVYQILE215 KGAAKRTTAA 225 TLMNAYSSRS235 HSVFSVTIHM245 KETTIDGEEL255 VKIGKLNLVD265 LAGSENINQS 291 LLTLGRVITA301 LVERTPHVPY311 RESKLTRILQ321 DSLGGRTRTS331 IIATISPASL 341 NLEETLSTLE351 YAHRAKNILN361 K
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GLU116
3.098
GLY117
4.110
GLU118
3.507
ARG119
3.518
PRO121
4.873
TRP127
3.542
ASP130
4.645
LEU132
4.713
ALA133
3.561
GLY134
4.916
ILE136
3.941
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| Ligand Name: MK-0731 | Ligand Info | |||||
| Structure Description | Crystal structure of KSP in complex with inhibitor 30 | PDB:3CJO | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [3] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K30 or .K302 or .K303 or :3K30;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Human kinesin Eg5 motor domain in complex with AMPPNP and Mg2+ | PDB:3HQD | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [4] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 ETTIDGEELV256 KIGKLNLVDL266 AGSENIGRSG 276 AVDKRAREAG286 NINQSLLTLG296 RVITALVERT306 PHVPYRESKL316 TRILQDSLGG 326 RTRTSIIATI336 SPASLNLEET346 LSTLEYAHRA356 KNILNKPEVN366 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:24 or .A:26 or .A:27 or .A:76 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:118 or .A:229 or .A:231 or .A:232 or .A:233 or .A:234 or .A:265 or .A:266 or .A:267 or .A:268 or .A:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG24
3.420
ARG26
3.635
PRO27
3.602
THR76
4.953
GLY105
4.349
GLN106
4.026
THR107
2.408
GLY108
2.578
THR109
3.539
GLY110
2.674
LYS111
2.400
THR112
2.927
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| Ligand Name: trimethylamine | Ligand Info | |||||
| Structure Description | Human Eg5 in complex with S-trityl-L-cysteine | PDB:3KEN | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENINQSLL 293 TLGRVITALV303 ERTPHVPYRE313 SKLTRILQDS323 LGGRTRTSII333 ATISPASLNL 343 EETLSTLEYA353 HRAKNILNKP363 EVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KEN or .KEN2 or .KEN3 or :3KEN;style chemicals stick;color identity;select .A:341; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-enastron | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with (S)-enastron | PDB:2X7C | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [6] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362 PE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KZ9 or .KZ92 or .KZ93 or :3KZ9;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:211 or .A:214 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-dimethylenastron | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with (S)-dimethylenastron | PDB:2X7D | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [6] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 ETTIDGEELV256 KIGKLNLVDL266 AGSENNINQS 291 LLTLGRVITA301 LVERTPHVPY311 RESKLTRILQ321 DSLGGRTRTS331 IIATISPASL 341 NLEETLSTLE351 YAHRAKNILN361 KPEVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EGB or .EGB2 or .EGB3 or :3EGB;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:211 or .A:214 or .A:215 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Monastrol | Ligand Info | |||||
| Structure Description | Human Eg5 motor domain bound to Mg-ADP and monastrol | PDB:1X88 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [7] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362 PE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAT or .NAT2 or .NAT3 or :3NAT;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:211 or .A:214 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Eg5 - New allosteric binding site | PDB:3ZCW | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [8] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGD59 KSSRKTYTFD69 MVFGASTKQI 79 DVYRSVVCPI89 LDEVIMGYNC99 TIFAYGQTGT109 GKTFTMEGER119 SPNEEYTWEE 129 DPLAGIIPRT139 LHQIFEKLTD149 NGTEFSVKVS159 LLEIYNEELF169 DLLNLQMFDD 187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL227 MNAYSSRSHS 237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL292 LTLGRVITAL 302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN342 LEETLSTLEY 352 AHRAKNILNK362 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:24 or .A:26 or .A:27 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:118 or .A:265 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinolinone | Ligand Info | |||||
| Structure Description | Human kinesin-5 motor domain in the GSK-1 state bound to microtubules (Conformation 1) | PDB:6TA3 | ||||
| Method | Electron microscopy | Resolution | 3.80 Å | Mutation | No | [9] |
| PDB Sequence |
KGKNIQVVVR
24 CRPFNLAERK34 ASAHSIVECD44 PVRKEVSVRT54 GGLADKSSRK64 TYTFDMVFGA 74 STKQIDVYRS84 VVCPILDEVI94 MGYNCTIFAY104 GQTGTGKTFT114 MEGGIIPRTL 140 HQIFEKLTDN150 GTEFSVKVSL160 LEIYNEELFD170 LLNPSSDVSE180 RLQMFDDPRN 190 KRGVIIKGLE200 EITVHNKDEV210 YQILEKGAAK220 RTTAATLMNA230 YSSRSHSVFS 240 VTIHMKETEL255 VKIGKLNLVD265 LAGSENIGRS275 GAVDKRAREA285 GNINQSLLTL 295 GRVITALVER305 TPHVPYRESK315 LTRILQDSLG325 GRTRTSIIAT335 ISPASLNLEE 345 TLSTLEYAHR355 AKNILNKPEV365 NQKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MZK or .MZK2 or .MZK3 or :3MZK;style chemicals stick;color identity;select .K:104 or .K:105 or .K:106 or .K:266 or .K:292 or .K:295 or .K:296 or .K:299 or .K:300 or .K:345 or .K:348 or .K:349 or .K:351 or .K:352 or .K:355; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3'-Fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide | Ligand Info | |||||
| Structure Description | Kinesin spindle protein Eg5 in complex with ATP-competitive inhibitor PVZB1194 | PDB:3WPN | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [10] |
| PDB Sequence |
KGKNIQVVVR
24 CRPFNLAERK34 ASAHSIVECD44 PVRKEVSVRT54 GGDKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TWEEDPLAGI135 IPRTLHQIFE 145 KLTDNGTEFS155 VKVSLLEIYN165 EELFDLLNPS175 SDVSERLQMF185 DDPRNKRGVI 195 IKGLEEITVH205 NKDEVYQILE215 KGAAKRTTAS232 SRSHSVFSVT242 IHMKETTIDG 252 EELVKIGKLN262 LVDLAGSINQ290 SLLTLGRVIT300 ALVERTPHVP310 YRESKLTRIL 320 QDSLGGRTRT330 SIIATISPAS340 LNLEETLSTL350 EYAHRAKNIL360 NKPEVNQKL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B4S or .B4S2 or .B4S3 or :3B4S;style chemicals stick;color identity;select .A:102 or .A:104 or .A:266 or .A:269 or .A:292 or .A:293 or .A:295 or .A:296 or .A:299 or .A:332 or .A:334 or .A:348 or .A:349 or .A:352 or .A:353 or .A:356; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(5S)-4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl]acetamide | Ligand Info | |||||
| Structure Description | Eg5-inhibitor complex | PDB:6G6Y | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGS61 SRKTYTFDMV71 FGASTKQIDV 81 YRSVVCPILD91 EVIMGYNCTI101 FAYGQTGTGK111 TFTMEGERSP121 NEEYTWEEDP 131 LAGIIPRTLH141 QIFEKLTDNG151 TEFSVKVSLL161 EIYNEELFDL171 LNPSERLQMF 185 DDPRNKRGVI195 IKGLEEITVH205 NKDEVYQILE215 KGAAKRTTAA225 TLMNAYSSRS 235 HSVFSVTIHM245 KETELVKIGK260 LNLVDLAGSE270 NNINQSLLTL295 GRVITALVER 305 TPHVPYRESK315 LTRILQDSLG325 GRTRTSIIAT335 ISPASLNLEE345 TLSTLEYAHR 355 AKNILNKPE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EOK or .EOK2 or .EOK3 or :3EOK;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N,N-Diethyl-2-[(2-Thienylcarbonyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of KSP in complex with ADP and thiophene containing inhibitor 15 | PDB:2PG2 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [12] |
| PDB Sequence |
GKNIQVVVRC
25 RPFNLAERKA35 SAHSIVECDP45 VRKEVSVRTG55 GLADKSSRKT65 YTFDMVFGAS 75 TKQIDVYRSV85 VCPILDEVIM95 GYNCTIFAYG105 QTGTGKTFTM115 EGERSPNEEY 125 TWEEDPLAGI135 IPRTLHQIFE145 KLTDNGTEFS155 VKVSLLEIYN165 EELFDLLNPS 175 SDVSERLQMF185 DDPRNKRGVI195 IKGLEEITVH205 NKDEVYQILE215 KGAAKRTTAA 225 TLMNAYSSRS235 HSVFSVTIHM245 KETTIDGEEL255 VKIGKLNLVD265 LAGSENINQS 291 LLTLGRVITA301 LVERTPHVPY311 RESKLTRILQ321 DSLGGRTRTS331 IIATISPASL 341 NLEETLSTLE351 YAHRAKNILN361 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K01 or .K012 or .K013 or :3K01;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione | Ligand Info | |||||
| Structure Description | The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol. | PDB:3K5E | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [13] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGD59 KSSRKTYTFD69 MVFGASTKQI 79 DVYRSVVCPI89 LDEVIMGYNC99 TIFAYGQTGT109 GKTFTMEGER119 SPNEEYTWEE 129 DPLAGIIPRT139 LHQIFEKLTD149 NGTEFSVKVS159 LLEIYNEELF169 DLLNPSSDVS 179 ERLQMFDDPR189 NKRGVIIKGL199 EEITVHNKDE209 VYQILEKGAA219 KRTTAATLMN 229 AYSSRSHSVF239 SVTIHMKETT249 IDGEELVKIG259 KLNLVDLAGS269 ENNINQSLLT 294 LGRVITALVE304 RTPHVPYRES314 KLTRILQDSL324 GGRTRTSIIA334 TISPASLNLE 344 ETLSTLEYAH354 RAKNILNKP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K5E or .K5E2 or .K5E3 or :3K5E;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:211 or .A:214 or .A:215 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: S-Trityl-L-cysteine | Ligand Info | |||||
| Structure Description | Intermediate and final states of human kinesin Eg5 in complex with S-trityl-L-cysteine | PDB:2WOG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 ETTIDGEELV256 KIGKLNLVDL266 AGSENNINQS 291 LLTLGRVITA301 LVERTPHVPY311 RESKLTRILQ321 DSLGGRTRTS331 IIATISPASL 341 NLEETLSTLE351 YAHRAKNILN361 KPE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZD or .ZZD2 or .ZZD3 or :3ZZD;style chemicals stick;color identity;select .A:112 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:136 or .A:137 or .A:211 or .A:214 or .A:215 or .A:218 or .A:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (4R)-4-(3-Hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1H)-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the mitotic kinesin eg5 (ksp) in complex with mg-adp and (r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide | PDB:2FME | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [15] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 SSRKTYTFDM70 VFGASTKQID 80 VYRSVVCPIL90 DEVIMGYNCT100 IFAYGQTGTG110 KTFTMEGERS120 PNEEYTWEED 130 PLAGIIPRTL140 HQIFEKLTDN150 GTEFSVKVSL160 LEIYNEELFD170 LLNPSSDVSE 180 RLQMFDDPRN190 KRGVIIKGLE200 EITVHNKDEV210 YQILEKGAAK220 RTTAATLMNA 230 YSSRSHSVFS240 VTIHMKVKIG259 KLNLVDLAGS269 ENIGRINQSL292 LTLGRVITAL 302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN342 LEETLSTLEY 352 AHRAKNILNK362 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3QC or .3QC2 or .3QC3 or :33QC;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5r)-N,N-Diethyl-5-Methyl-2-[(Thiophen-2-Ylcarbonyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of KSP in complex with ADP and thiophene containing inhibitor 33 | PDB:2UYI | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [12] |
| PDB Sequence |
GKNIQVVVRC
25 RPFNLAERKA35 SAHSIVECDP45 VRKEVSVRTG55 GLADKSSRKT65 YTFDMVFGAS 75 TKQIDVYRSV85 VCPILDEVIM95 GYNCTIFAYG105 QTGTGKTFTM115 EGERSPNEEY 125 TWEEDPLAGI135 IPRTLHQIFE145 KLTDNGTEFS155 VKVSLLEIYN165 EELFDLLNPS 175 SDVSERLQMF185 DDPRNKRGVI195 IKGLEEITVH205 NKDEVYQILE215 KGAAKRTTAA 225 TLMNAYSSRS235 HSVFSVTIHM245 KETTIDGEEL255 VKIGKLNLVD265 LAGSENINQS 291 LLTLGRVITA301 LVERTPHVPY311 RESKLTRILQ321 DSLGGRTRTS331 IIATISPASL 341 NLEETLSTLE351 YAHRAKNILN361 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K02 or .K022 or .K023 or :3K02;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:172 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU116
3.037
GLY117
3.895
GLU118
2.855
ARG119
3.390
TRP127
3.528
ASP130
3.653
LEU132
4.284
ALA133
3.589
GLY134
4.869
ILE136
3.874
|
|||||
| Ligand Name: N,N-Diethyl-5,5-Dimethyl-2-[(2-Thienylcarbonyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of KSP in complex with ADP and thiophene containing inhibitor 37 | PDB:2UYM | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [12] |
| PDB Sequence |
GKNIQVVVRC
25 RPFNLAERKA35 SAHSIVECDP45 VRKEVSVRTG55 GLADKSSRKT65 YTFDMVFGAS 75 TKQIDVYRSV85 VCPILDEVIM95 GYNCTIFAYG105 QTGTGKTFTM115 EGERSPNEEY 125 TWEEDPLAGI135 IPRTLHQIFE145 KLTDNGTEFS155 VKVSLLEIYN165 EELFDLLNPS 175 SDVSERLQMF185 DDPRNKRGVI195 IKGLEEITVH205 NKDEVYQILE215 KGAAKRTTAA 225 TLMNAYSSRS235 HSVFSVTIHM245 KETTIDGEEL255 VKIGKLNLVD265 LAGSENINQS 291 LLTLGRVITA301 LVERTPHVPY311 RESKLTRILQ321 DSLGGRTRTS331 IIATISPASL 341 NLEETLSTLE351 YAHRAKNILN361 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K03 or .K032 or .K033 or :3K03;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:162 or .A:172 or .A:211 or .A:213 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU116
3.580
GLY117
4.078
GLU118
2.904
ARG119
3.499
TRP127
3.490
ASP130
3.655
LEU132
4.376
ALA133
3.536
GLY134
4.848
ILE136
3.847
PRO137
3.414
|
|||||
| Ligand Name: (2r)-2-Amino-3-[(2r)-2-Methyl-1,1-Diphenyl-Butyl]sulfanyl-Propanoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with (R)-2-amino-3-((4-chlorophenyl)diphenylmethylthio)propanoic acid | PDB:2X2R | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [16] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 ETTIDGEELV256 KIGKLNLVDL266 AGSENQSLLT 294 LGRVITALVE304 RTPHVPYRES314 KLTRILQDSL324 GGRTRTSIIA334 TISPASLNLE 344 ETLSTLEYAH354 RAKNILNKPE364 V
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X2O or .X2O2 or .X2O3 or :3X2O;style chemicals stick;color identity;select .A:112 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:218 or .A:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-(3-Aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-F][1,2,4]triazin-2-YL)(cyclopropyl)methyl]-4-methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the mitotic kinesin eg5 in complex with mg-adp and n-(3-aminopropyl)-n-((3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl)-4-methylbenzamide | PDB:2GM1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [17] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LKSSRKTYTF68 DMVFGASTKQ 78 IDVYRSVVCP88 ILDEVIMGYN98 CTIFAYGQTG108 TGKTFTMEGE118 RSPNEEYTWE 128 EDPLAGIIPR138 TLHQIFEKLT148 DNGTEFSVKV158 SLLEIYNEEL168 FDLLNPSSDV 178 SERLQMFDDP188 RNKRGVIIKG198 LEEITVHNKD208 EVYQILEKGA218 AKRTTAATLM 228 NAYSSRSHSV238 FSVTIHMKEV256 KIGKLNLVDL266 AGSENIGRIN289 QSLLTLGRVI 299 TALVERTPHV309 PYRESKLTRI319 LQDSLGGRTR329 TSIIATISPA339 SLNLEETLST 349 LEYAHRAKNI359 LNKPEVNQ
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2AZ or .2AZ2 or .2AZ3 or :32AZ;style chemicals stick;color identity;select .A:112 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:140 or .A:160 or .A:210 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR112
3.789
MET115
4.738
GLU116
2.622
GLY117
3.454
GLU118
3.362
ARG119
3.765
TRP127
3.466
ASP130
3.750
ALA133
3.910
ILE136
3.311
PRO137
3.716
|
|||||
| Ligand Name: (4r)-5-[(S)-(3,4-Difluorophenyl)(Hydroxy)methyl]-4-(3-Hydroxyphenyl)-1,6-Dimethyl-3,4-Dihydropyrimidine-2(1h)-Thione | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with (R)-fluorastrol | PDB:2X7E | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [6] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 ETTIDGEELV256 KIGKLNLVDL266 AGSENNINQS 291 LLTLGRVITA301 LVERTPHVPY311 RESKLTRILQ321 DSLGGRTRTS331 IIATISPASL 341 NLEETLSTLE351 YAHRAKNILN361 KPE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X7E or .X7E2 or .X7E3 or :3X7E;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:172 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU116
3.116
GLY117
2.534
GLU118
2.577
ARG119
3.272
TRP127
3.914
ASP130
3.496
LEU132
4.166
ALA133
3.417
GLY134
4.993
ILE136
4.297
|
|||||
| Ligand Name: 3-[(1r)-2-Acetyl-6-Methyl-2,3,4,9-Tetrahydro-1h-Beta-Carbolin-1-Yl]phenol | Ligand Info | |||||
| Structure Description | Co-crystal structure of the human kinesin Eg5 with a novel tetrahydro-beta-carboline | PDB:3K3B | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [18] |
| PDB Sequence |
GKNIQVVVRC
25 RPFNLAERKA35 SAHSIVECDP45 VRKEVSVRTG55 GLADKSSRKT65 YTFDMVFGAS 75 TKQIDVYRSV85 VCPILDEVIM95 GYNCTIFAYG105 QTGTGKTFTM115 EGERSPNEEY 125 TWEEDPLAGI135 IPRTLHQIFE145 KLTDNGTEFS155 VKVSLLEIYN165 EELFDLLNPS 175 SDVSERLQMF185 DDPRNKRGVI195 IKGLEEITVH205 NKDEVYQILE215 KGAAKRTTAA 225 TLMNAYSSRS235 HSVFSVTIHM245 KETTIDGEEL255 VKIGKLNLVD265 LAGSEAGNIN 289 QSLLTLGRVI299 TALVERTPHV309 PYRESKLTRI319 LQDSLGGRTR329 TSIIATISPA 339 SLNLEETLST349 LEYAHRAKNI359 LNKPE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L31 or .L312 or .L313 or :3L31;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-(3-Aminopropyl)-N-[(1r)-1-(3-Benzyl-7-Chloro-4-Oxo-4h-Chromen-2-Yl)-2-Methylpropyl]-4-Methylbenzamide | Ligand Info | |||||
| Structure Description | Eg5 complex 1 | PDB:4AS7 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [19] |
| PDB Sequence |
GKNIQVVVRC
25 RPFNLAERKA35 SAHSIVECDP45 VRKEVSVRTG55 GLADKSSRKT65 YTFDMVFGAS 75 TKQIDVYRSV85 VCPILDEVIM95 GYNCTIFAYG105 QTGTGKTFTM115 EGERSPNEEY 125 TWEEDPLDGI135 IPRTLHQIFE145 KLTDNGTEFS155 VKVSLLEIYN165 EELFDLLNPS 175 SDVSERLQMF185 DDPRNKRGVI195 IKGLEEITVH205 NKDEVYQILE215 KGAAKRTTAA 225 TLMNAYSSRS235 HSVFSVTIHM245 KETTIDGEEL255 VKIGKLNLVD265 LAGSENIGRS 275 GAVDKRAREA285 GNINQSLLTL295 GRVITALVER305 TPHVPYRESK315 LTRILQDSLG 325 GRTRTSIIAT335 ISPASLNLEE345 TLSTLEYAHR355 AKNILNKPE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6LX or .6LX2 or .6LX3 or :36LX;style chemicals stick;color identity;select .A:112 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:140 or .A:160 or .A:171 or .A:210 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Ispinesib mesylate | Ligand Info | |||||
| Structure Description | Intermediate state of human kinesin Eg5 in complex with Ispinesib | PDB:4A5Y | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [20] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 ETEELVKIGK260 LNLVDLAGSE270 NRAREAGNIN 289 QSLLTLGRVI299 TALVERTPHV309 PYRESKLTRI319 LQDSLGGRTR329 TSIIATISPA 339 SLNLEETLST349 LEYAHRAKNI359 LNKP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G7X or .G7X2 or .G7X3 or :3G7X;style chemicals stick;color identity;select .A:112 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:140 or .A:160 or .A:171 or .A:210 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-[(5S)-1-Acetyl-3-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-YL]phenol | Ligand Info | |||||
| Structure Description | Crystal structure of KSP in complex with inhibitor 1 | PDB:1YRS | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [21] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L47 or .L472 or .L473 or :3L47;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:217 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5s)-5-(3-Aminopropyl)-3-(2,5-Difluorophenyl)-N-Ethyl-5-Phenyl-4,5-Dihydro-1h-Pyrazole-1-Carboxamide | Ligand Info | |||||
| Structure Description | crystal structure of KSP in complex with inhibitor 9h | PDB:2G1Q | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [22] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N9H or .N9H2 or .N9H3 or :3N9H;style chemicals stick;color identity;select .A:112 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:160 or .A:172 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-2-Amino-3-[(4-Chlorophenyl)-Diphenyl-Methyl]sulfanyl-Propanoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with (R)-2-amino-3-((S)-2-methyl-1,1-diphenylbutylthio)propanoic acid | PDB:2XAE | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [16] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 EEELVKIGKL261 NLVDLAGSEN271 NINQSLLTLG 296 RVITALVERT306 PHVPYRESKL316 TRILQDSLGG326 RTRTSIIATI336 SPASLNLEET 346 LSTLEYAHRA356 KNILNKPE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XA or .2XA2 or .2XA3 or :32XA;style chemicals stick;color identity;select .A:112 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-2-Amino-5-(3-Methylphenyl)-5,5-Diphenylpropanoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with 2-Amino-5-(3-methylphenyl)-5,5-diphenylpentanoic acid | PDB:4A50 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [23] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 ETTIDGEELV256 KIGKLNLVDL266 AGSENININQ 290 SLLTLGRVIT300 ALVERTPHVP310 YRESKLTRIL320 QDSLGGRTRT330 SIIATISPAS 340 LNLEETLSTL350 EYAHRAKNIL360 NKPEVN
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQ7 or .DQ72 or .DQ73 or :3DQ7;style chemicals stick;color identity;select .A:112 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-2-Amino-5-(3-Methylphenyl)-5,5-Diphenylpropanoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with 2-Amino-5-(3-methylphenyl)-5,5-diphenylpentanoic acid | PDB:4A50 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [23] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 ETTIDGEELV256 KIGKLNLVDL266 AGSENININQ 290 SLLTLGRVIT300 ALVERTPHVP310 YRESKLTRIL320 QDSLGGRTRT330 SIIATISPAS 340 LNLEETLSTL350 EYAHRAKNIL360 NKPEVN
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQ6 or .DQ62 or .DQ63 or :3DQ6;style chemicals stick;color identity;select .A:112 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:132 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-(3-{[(2-Aminoethyl)sulfanyl](Diphenyl)methyl}phenyl)ethanone | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with 1-(3-(((2-Aminoethyl)thio)diphenylmethyl)phenyl)ethanone hydrochloride | PDB:4A51 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [23] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKL255 VKIGKLNLVD265 LAGSENINQS291 LLTLGRVITA 301 LVERTPHVPY311 RESKLTRILQ321 DSLGGRTRTS331 IIATISPASL341 NLEETLSTLE 351 YAHRAKNILN361 KP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQ8 or .DQ82 or .DQ83 or :3DQ8;style chemicals stick;color identity;select .A:112 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-[(R)-2-Azanylethylsulfanyl-(3-Ethylphenyl)-Phenyl-Methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with 3-(((2-Aminoethyl)sulfanyl)(3-ethylphenyl) phenylmethyl)phenol | PDB:4BBG | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [24] |
| PDB Sequence |
KNIQVVVRCR
26 PFNLAERKAS36 AHSIVECDPV46 RKEVSVRTGG56 LADKSSRKTY66 TFDMVFGAST 76 KQIDVYRSVV86 CPILDEVIMG96 YNCTIFAYGQ106 TGTGKTFTME116 GERSPNEEYT 126 WEEDPLAGII136 PRTLHQIFEK146 LTDNGTEFSV156 KVSLLEIYNE166 ELFDLLNPSS 176 DVSERLQMFD186 DPRNKRGVII196 KGLEEITVHN206 KDEVYQILEK216 GAAKRTTAAT 226 LMNAYSSRSH236 SVFSVTIHMK246 ETTIDGEELV256 KIGKLNLVDL266 AGSENININQ 290 SLLTLGRVIT300 ALVERTPHVP310 YRESKLTRIL320 QDSLGGRTRT330 SIIATISPAS 340 LNLEETLSTL350 EYAHRAKNIL360 NKPEVN
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V02 or .V022 or .V023 or :3V02;style chemicals stick;color identity;select .A:112 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: S-4-Methoxyltrityl-L-cysteine | Ligand Info | |||||
| Structure Description | Eg5 motor domain in complex with STLC-type inhibitor PVEI0021 (P21 type) | PDB:5ZO8 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [25] |
| PDB Sequence |
MKNIQVVVRC
25 RPFNLAERKA35 SAHSIVECDP45 VRKEVSVRTS61 SRKTYTFDMV71 FGASTKQIDV 81 YRSVVCPILD91 EVIMGYNCTI101 FAYGQTGTGK111 TFTMEGERSP121 NEEYTWEEDP 131 LAGIIPRTLH141 QIFEKLTDNG151 TEFSVKVSLL161 EIYNEELFDL171 LNPSSDVSER 181 LQMFDDPRNK191 RGVIIKGLEE201 ITVHNKDEVY211 QILEKGAAKR221 TTAATLMNAY 231 SSRSHSVFSV241 TIHMKETTID251 GEELVKIGKL261 NLVDLAGSEN271 NINQSLLTLG 296 RVITALVERT306 PHVPYRESKL316 TRILQDSLGG326 RTRTSIIATI336 SPASLNLEET 346 LSTLEYAHRA356 KNILNKPEVN366 Q
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4C5 or .4C52 or .4C53 or :34C5;style chemicals stick;color identity;select .A:112 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2S)-4-(2,5-Difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-YL-2,5-dihydro-1H-pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | crystal structure of KSP in complex with inhibitor 13 | PDB:2FKY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [26] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N2T or .N2T2 or .N2T3 or :3N2T;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET115
4.783
GLU116
3.138
GLY117
4.073
GLU118
3.428
ARG119
3.511
TRP127
3.314
ASP130
4.529
LEU132
4.784
ALA133
3.443
GLY134
4.847
|
|||||
| Ligand Name: (1S)-1-Cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-YL]-2-oxoethanamine | Ligand Info | |||||
| Structure Description | crystal structure of KSP in complex with inhibitor 19 | PDB:2FL2 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [26] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N4T or .N4T2 or .N4T3 or :3N4T;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET115
4.680
GLU116
3.200
GLY117
3.505
GLU118
3.083
ARG119
3.591
TRP127
4.089
ASP130
4.918
LEU132
4.690
ALA133
3.442
GLY134
4.700
|
|||||
| Ligand Name: (2S)-4-(2,5-Difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | crystal structure of KSP in complex with inhibitor 6 | PDB:2FL6 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [26] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N5T or .N5T2 or .N5T3 or :3N5T;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:134 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET115
4.737
GLU116
3.403
GLY117
3.980
GLU118
3.054
ARG119
3.344
TRP127
3.656
ASP130
4.647
LEU132
4.749
ALA133
3.522
GLY134
4.892
|
|||||
| Ligand Name: 1-{(3r,3ar)-3-[3-(4-Acetylpiperazin-1-Yl)propyl]-8-Fluoro-3-Phenyl-3a,4-Dihydro-3h-Pyrazolo[5,1-C][1,4]benzoxazin-2-Yl}ethanone | Ligand Info | |||||
| Structure Description | Crystal Structure of KSP in complex with Inhibitor 1 | PDB:2Q2Y | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [27] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MKR or .MKR2 or .MKR3 or :3MKR;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:160 or .A:172 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid | Ligand Info | |||||
| Structure Description | Kinesin spindle protein Eg5 in complex with STLC-type inhibitor PVEI0138 | PDB:5ZO7 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [25] |
| PDB Sequence |
MKNIQVVVRC
25 RPFNLAERKA35 SAHSIVECDP45 VRKEVSVRTD59 KSSRKTYTFD69 MVFGASTKQI 79 DVYRSVVCPI89 LDEVIMGYNC99 TIFAYGQTGT109 GKTFTMEGER119 SPNEEYTWEE 129 DPLAGIIPRT139 LHQIFEKLTD149 NGTEFSVKVS159 LLEIYNEELF169 DLLNPSSDVS 179 ERLQMFDDPR189 NKRGVIIKGL199 EEITVHNKDE209 VYQILEKGAA219 KRTTAATLMN 229 AYSSRSHSVF239 SVTIHMKETT249 IDGEELVKIG259 KLNLVDLAGS269 ENNINQSLLT 294 LGRVITALVE304 RTPHVPYRES314 KLTRILQDSL324 GGRTRTSIIA334 TISPASLNLE 344 ETLSTLEYAH354 RAKNILNKPE364 VN
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5C5 or .5C52 or .5C53 or :35C5;style chemicals stick;color identity;select .A:112 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: [(4R)-4-(3-Hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-YL](phenyl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of human kinesin Eg5 in complex with (R)-mon97, a new monastrol-based inhibitor that binds as (R)-enantiomer | PDB:2IEH | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [28] |
| PDB Sequence |
KGKNIQVVVR
24 CRPFNLAERK34 ASAHSIVECD44 PVRKEVSVRT54 GGLADKSSRK64 TYTFDMVFGA 74 STKQIDVYRS84 VVCPILDEVI94 MGYNCTIFAY104 GQTGTGKTFT114 MEGERSPNEE 124 YTWEEDPLAG134 IIPRTLHQIF144 EKLTDNGTEF154 SVKVSLLEIY164 NEELFDLLNP 174 SSDVSERLQM184 FDDPRNKRGV194 IIKGLEEITV204 HNKDEVYQIL214 EKGAAKRTTA 224 ATLMNAYSSR234 SHSVFSVTIH244 MKETTIDGEE254 LVKIGKLNLV264 DLAGSENINQ 290 SLLTLGRVIT300 ALVERTPHVP310 YRESKLTRIL320 QDSLGGRTRT330 SIIATISPAS 340 LNLEETLSTL350 EYAHRAKNIL360 NKPE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MOY or .MOY2 or .MOY3 or :3MOY;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:132 or .A:133 or .A:136 or .A:137 or .A:160 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(4r)-4-[3-(4-Acetylpiperazin-1-Yl)propyl]-1-(2-Fluoro-5-Methylphenyl)-4-Phenyl-4,5-Dihydro-1h-Pyrazol-3-Yl]ethanone | Ligand Info | |||||
| Structure Description | Crystal Structure of KSP in Complex with Inhibitor 22 | PDB:2Q2Z | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [27] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGL57 ADKSSRKTYT67 FDMVFGASTK 77 QIDVYRSVVC87 PILDEVIMGY97 NCTIFAYGQT107 GTGKTFTMEG117 ERSPNEEYTW 127 EEDPLAGIIP137 RTLHQIFEKL147 TDNGTEFSVK157 VSLLEIYNEE167 LFDLLNPSSD 177 VSERLQMFDD187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL 227 MNAYSSRSHS237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL 292 LTLGRVITAL302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN 342 LEETLSTLEY352 AHRAKNILNK362
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MKK or .MKK2 or .MKK3 or :3MKK;style chemicals stick;color identity;select .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:127 or .A:130 or .A:133 or .A:136 or .A:137 or .A:160 or .A:172 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:221 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2e)-2-(3-Fluoranyl-4-Methoxy-Phenyl)imino-1-[[2-(Trifluoromethyl)phenyl]methyl]-3h-Benzimidazole-5-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Eg5 - New allosteric binding site | PDB:3ZCW | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [8] |
| PDB Sequence |
NIQVVVRCRP
27 FNLAERKASA37 HSIVECDPVR47 KEVSVRTGGD59 KSSRKTYTFD69 MVFGASTKQI 79 DVYRSVVCPI89 LDEVIMGYNC99 TIFAYGQTGT109 GKTFTMEGER119 SPNEEYTWEE 129 DPLAGIIPRT139 LHQIFEKLTD149 NGTEFSVKVS159 LLEIYNEELF169 DLLNLQMFDD 187 PRNKRGVIIK197 GLEEITVHNK207 DEVYQILEKG217 AAKRTTAATL227 MNAYSSRSHS 237 VFSVTIHMKE247 TTIDGEELVK257 IGKLNLVDLA267 GSENNINQSL292 LTLGRVITAL 302 VERTPHVPYR312 ESKLTRILQD322 SLGGRTRTSI332 IATISPASLN342 LEETLSTLEY 352 AHRAKNILNK362 P
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4A2 or .4A22 or .4A23 or :34A2;style chemicals stick;color identity;select .A:104 or .A:116 or .A:117 or .A:127 or .A:136 or .A:137 or .A:160 or .A:162 or .A:171 or .A:172 or .A:213 or .A:214 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:224 or .A:228 or .A:229 or .A:232 or .A:239 or .A:266 or .A:268 or .A:269 or .A:270 or .A:271 or .A:287 or .A:288 or .A:289 or .A:290 or .A:292 or .A:293 or .A:295 or .A:296 or .A:297 or .A:299 or .A:300 or .A:332 or .A:349 or .A:352 or .A:353 or .A:355 or .A:356; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR104
2.959
GLU116
3.277
GLY117
4.741
TRP127
4.447
ILE136
3.165
PRO137
3.752
LEU160
3.409
GLU162
4.346
LEU171
3.656
LEU172
3.802
ILE213
3.351
LEU214
3.357
LYS216
3.166
GLY217
3.205
ALA218
3.448
LYS220
2.975
ARG221
3.346
ALA224
3.816
MET228
3.627
ASN229
3.438
SER232
3.855
PHE239
3.585
LEU266
3.994
GLY268
4.198
SER269
3.164
GLU270
3.651
ASN271
4.235
ASN287
3.363
ILE288
3.579
ASN289
2.994
GLN290
4.939
LEU292
3.563
LEU293
3.322
LEU295
3.652
GLY296
3.349
ARG297
3.616
ILE299
3.408
THR300
2.866
ILE332
3.559
THR349
4.490
TYR352
3.207
ALA353
3.972
ARG355
3.571
ALA356
3.989
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in Eg5-Inhibitor Complexes. Mol Cancer Ther. 2019 Dec;18(12):2394-2406. | ||||
| REF 2 | The discovery and optimization of hexahydro-2H-pyrano[3,2-c]quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1491-5. | ||||
| REF 3 | Kinesin spindle protein (KSP) inhibitors. 9. Discovery of (2S)-4-(2,5-difluorophenyl)-n-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide (MK-0731) for the treatment of taxane-refractory cancer. J Med Chem. 2008 Jul 24;51(14):4239-52. | ||||
| REF 4 | ATP hydrolysis in Eg5 kinesin involves a catalytic two-water mechanism. J Biol Chem. 2010 Feb 19;285(8):5859-67. | ||||
| REF 5 | Allosteric drug discrimination is coupled to mechanochemical changes in the kinesin-5 motor core. J Biol Chem. 2010 Jun 11;285(24):18650-61. | ||||
| REF 6 | Structural basis for inhibition of Eg5 by dihydropyrimidines: stereoselectivity of antimitotic inhibitors enastron, dimethylenastron and fluorastrol. J Med Chem. 2010 Aug 12;53(15):5676-83. | ||||
| REF 7 | Structural Basis of Eg5 Inhibition by Monastrol | ||||
| REF 8 | Structural insights into a unique inhibitor binding pocket in kinesin spindle protein. J Am Chem Soc. 2013 Feb 13;135(6):2263-72. | ||||
| REF 9 | Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy. Structure. 2020 Apr 7;28(4):450-457.e5. | ||||
| REF 10 | Structural basis of new allosteric inhibition in Kinesin spindle protein Eg5. ACS Chem Biol. 2015 Apr 17;10(4):1128-36. | ||||
| REF 11 | Crystal structure of the Eg5 - K858 complex and implications for structure-based design of thiadiazole-containing inhibitors. Eur J Med Chem. 2018 Aug 5;156:641-651. | ||||
| REF 12 | Synthesis and SAR of thiophene containing kinesin spindle protein (KSP) inhibitors. Bioorg Med Chem Lett. 2007 Jul 1;17(13):3562-9. | ||||
| REF 13 | The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol. | ||||
| REF 14 | An allosteric transition trapped in an intermediate state of a new kinesin-inhibitor complex. Biochem J. 2009 Dec 14;425(1):55-60. | ||||
| REF 15 | Inhibitors of human mitotic kinesin Eg5: characterization of the 4-phenyl-tetrahydroisoquinoline lead series. Bioorg Med Chem Lett. 2006 Apr 15;16(8):2095-100. | ||||
| REF 16 | Structure-activity relationship and multidrug resistance study of new S-trityl-L-cysteine derivatives as inhibitors of Eg5. J Med Chem. 2011 Mar 24;54(6):1576-86. | ||||
| REF 17 | Synthesis and SAR of pyrrolotriazine-4-one based Eg5 inhibitors. Bioorg Med Chem Lett. 2006 Aug 1;16(15):3937-42. | ||||
| REF 18 | The discovery of tetrahydro-beta-carbolines as inhibitors of the kinesin Eg5. Bioorg Med Chem Lett. 2010 Jan 1;20(1):157-60. | ||||
| REF 19 | 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. | ||||
| REF 20 | Snapshots of ispinesib-induced conformational changes in the mitotic kinesin Eg5. J Biol Chem. 2013 Jun 21;288(25):18588-98. | ||||
| REF 21 | Kinesin spindle protein (KSP) inhibitors. Part 1: The discovery of 3,5-diaryl-4,5-dihydropyrazoles as potent and selective inhibitors of the mitotic kinesin KSP. Bioorg Med Chem Lett. 2005 Apr 15;15(8):2041-5. | ||||
| REF 22 | Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP. Bioorg Med Chem Lett. 2006 Jun 15;16(12):3175-9. | ||||
| REF 23 | Triphenylbutanamines: kinesin spindle protein inhibitors with in vivo antitumor activity. J Med Chem. 2012 Feb 23;55(4):1511-25. | ||||
| REF 24 | Optimized S-trityl-L-cysteine-based inhibitors of kinesin spindle protein with potent in vivo antitumor activity in lung cancer xenograft models. J Med Chem. 2013 Mar 14;56(5):1878-93. | ||||
| REF 25 | Structural and Thermodynamic Basis of the Enhanced Interaction between Kinesin Spindle Protein Eg5 and STLC-type Inhibitors. ACS Omega. 2018 Sep 28;3(9):12284-12294. | ||||
| REF 26 | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1775-9. | ||||
| REF 27 | Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP. Bioorg Med Chem Lett. 2007 Oct 15;17(20):5677-82. | ||||
| REF 28 | Structure of human Eg5 in complex with a new monastrol-based inhibitor bound in the R configuration. J Biol Chem. 2007 Mar 30;282(13):9740-9747. | ||||
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