Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T96892 | Target Info | |||
| Target Name | Maternal embryonic leucine zipper kinase (MELK) | ||||
| Synonyms | Protein kinase PK38; Protein kinase Eg3 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MELK | ||||
| Biochemical Class | Protein kinase superfamily. CAMK Ser/Thr protein kinase family | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Intedanib | Ligand Info | |||||
| Structure Description | Crystal structure of MELK in complex with an inhibitor | PDB:5MAF | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
PKDYDELLKY
10 YELHETIGTG20 GFAKVKLACH30 ILTGEMVAIK40 IMDKNTLDLP52 RIKTEIEALK 62 NLRHQHICQL72 YHVLETANKI82 FMVLEYCPGG92 ELFDYIISQD102 RLSEEETRVV 112 FRQIVSAVAY122 VHSQGYAHRD132 LKPENLLFDE142 YHKLKLIDFG152 LCAKSLAYAA 176 PELIQGKLGS188 EADVWSMGIL198 LYVLMCGFLP208 FDDDNVMALY218 KKIMRGKYDV 228 PKWLSPSSIL238 LLQQMLQVDP248 KKRISMKNLL258 NHPWIMQDYN268 YPVEWQSKNP 278 FIHLDDDCVT288 ELSVHHRNNR298 QTMEDLISLW308 QYDHLTATYL318 LLLAKKARGK 328 PVRLR
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GLU15
3.473
ILE17
3.206
GLY18
3.506
THR19
4.368
VAL25
3.682
LEU27
4.238
ALA38
3.409
LYS40
2.645
GLU57
3.561
LEU61
3.913
CYS70
3.772
LEU86
3.468
|
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| Ligand Name: VS-6063 | Ligand Info | |||||
| Structure Description | Crystal structure of MELK in complex with an inhibitor | PDB:5MAH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
KDYDELLKYY
11 ELHETIGTGG21 FAKVKLACHI31 LTGEMVAIKI41 MDKNTLGSDL51 PRIKTEIEAL 61 KNLRHQHICQ71 LYHVLETANK81 IFMVLEYCPG91 GELFDYIISQ101 DRLSEEETRV 111 VFRQIVSAVA121 YVHSQGYAHR131 DLKPENLLFD141 EYHKLKLIDF151 GLCAKSLAYA 175 APELIQGKLG187 SEADVWSMGI197 LLYVLMCGFL207 PFDDDNVMAL217 YKKIMRGKYD 227 VPKWLSPSSI237 LLLQQMLQVD247 PKKRISMKNL257 LNHPWIMQDY267 NYPVEWQSKN 277 PFIHLDDDCV287 TELSVHHRNN297 RQTMEDLISL307 WQYDHLTATY317 LLLLAKKARG 327 KPVRLR
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ILE17
3.604
GLY18
4.119
THR19
3.660
GLY20
3.541
ALA23
3.692
VAL25
3.322
ALA38
3.509
LYS40
3.361
CYS70
3.325
LEU86
3.279
GLU87
3.220
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| Ligand Name: BI-847325 | Ligand Info | |||||
| Structure Description | Crystal structure of MELK in complex with an inhibitor | PDB:5MAI | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
PKDYDELLKY
10 YELHETIGTG20 GFAKVKLACH30 ILTGEMVAIK40 IMDKNTLGSD50 LPRIKTEIEA 60 LKNLRHQHIC70 QLYHVLETAN80 KIFMVLEYCP90 GGELFDYIIS100 QDRLSEEETR 110 VVFRQIVSAV120 AYVHSQGYAH130 RDLKPENLLF140 DEYHKLKLID150 FSLAYAAPEL 179 IQGKSYLGSE189 ADVWSMGILL199 YVLMCGFLPF209 DDDNVMALYK219 KIMRGKYDVP 229 KWLSPSSILL239 LQQMLQVDPK249 KRISMKNLLN259 HPWIMQDYNY269 PVEWQSKNPH 281 LDDDCVTELS291 VHHRNNRQTM301 EDLISLWQYD311 HLTATYLLLL321 AKKARGKPVR 331 LR
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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 .5U5 or .5U52 or .5U53 or :35U5;style chemicals stick;color identity;select .A:15 or .A:17 or .A:18 or .A:25 or .A:27 or .A:38 or .A:40 or .A:61 or .A:64 or .A:69 or .A:70 or .A:71 or .A:72 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:139 or .A:148 or .A:149 or .A:150 or .A:151; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU15
3.896
ILE17
3.435
GLY18
4.573
VAL25
3.803
LEU27
4.636
ALA38
3.755
LYS40
3.943
LEU61
3.974
LEU64
4.457
ILE69
4.038
CYS70
3.181
GLN71
4.575
LEU72
4.186
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| Ligand Name: PF-3758309 | Ligand Info | |||||
| Structure Description | Crystal structure of MELK in complex with an inhibitor | PDB:5MAG | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| PDB Sequence |
DYDELLKYYE
12 LHETIGTGGA23 KVKLACHILT33 GEMVAIKIMD43 KNTLDLPRIK55 TEIEALKNLR 65 HQHICQLYHV75 LETANKIFMV85 LEYCPGGELF95 DYIISQDRLS105 EEETRVVFRQ 115 IVSAVAYVHS125 QGYAHRDLKP135 ENLLFDEYHK145 LKLIDFGLCA155 KSLAYAAPEL 179 IQGKLGSEAD191 VWSMGILLYV201 LMCGFLPFDD211 DNVMALYKKI221 MRGKYDVPKW 231 LSPSSILLLQ241 QMLQVDPKKR251 ISMKNLLNHP261 WIMQDYNYPV271 EWQSKNPFIH 281 LDDDCVTELS291 VHHRNNRQTM301 EDLISLWQYD311 HLTATYLLLL321 AKKARGKPVR 331 LRLS
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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 .7KC or .7KC2 or .7KC3 or :37KC;style chemicals stick;color identity;select .A:17 or .A:18 or .A:19 or .A:20 or .A:23 or .A:24 or .A:25 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:136 or .A:137 or .A:139 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE17
3.194
GLY18
3.652
THR19
3.566
GLY20
3.625
ALA23
3.483
LYS24
4.237
VAL25
3.641
ALA38
3.377
LYS40
3.340
CYS70
3.649
LEU86
3.847
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| Ligand Name: K252a | Ligand Info | |||||
| Structure Description | Crystal structure of MELK in complex with an inhibitor | PDB:5M5A | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
KDYDELLKYY
11 ELHETIGTGG21 FAKVKLACHI31 LTGEMVAIKI41 MDKNTLGSDL51 PRIKTEIEAL 61 KNLRHQHICQ71 LYHVLETANK81 IFMVLEYCPG91 GELFDYIISQ101 DRLSEEETRV 111 VFRQIVSAVA121 YVHSQGYAHR131 DLKPENLLFD141 EYHKLKLIDF151 GLCASLAYAA 176 PELIQGKLGS188 EADVWSMGIL198 LYVLMCGFLP208 FDDDNVMALY218 KKIMRGKYDV 228 PKWLSPSSIL238 LLQQMLQVDP248 KKRISMKNLL258 NHPWIMQDYN268 YPVEWQSKNP 278 FIHLDDDCVT288 ELSVHHRNNR298 QTMEDLISLW308 QYDHLTATYL318 LLLAKKARGK 328 PVRLR
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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 .KSA or .KSA2 or .KSA3 or :3KSA;style chemicals stick;color identity;select .A:17 or .A:18 or .A:19 or .A:20 or .A:25 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:92 or .A:93 or .A:136 or .A:137 or .A:139 or .A:149 or .A:150; 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 | Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with AMP-PNP | PDB:4BL1 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
KDYDELLKYY
11 ELHETIGTGG21 FAKVKLACHI31 LTGEMVAIKI41 MDKNTLLPRI54 KTEIEALKNL 64 RHQHICQLYH74 VLETANKIFM84 VLEYCPGGEL94 FDYIISQDRL104 SEEETRVVFR 114 QIVSAVAYVH124 SQGYAHRDLK134 PENLLFDEYH144 KLKLIDFGLC154 AKSLAYAAPE 178 LIQGKGSEAD191 VWSMGILLYV201 LMCGFLPFDD211 DNVMALYKKI221 MRGKYDVPKW 231 LSPSSILLLQ241 QMLQVDPKKR251 ISMKNLLNHP261 WIMQDYNYPV271 EWQSKNPFIH 281 LDDDCVTELS291 VHHRNNRQTM301 EDLISLWQYD311 HLTATYLLLL321 AKKARGKPVR 331 LR
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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:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:25 or .A:38 or .A:40 or .A:42 or .A:53 or .A:57 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:93 or .A:132 or .A:134 or .A:136 or .A:137 or .A:139 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE17
3.957
GLY18
3.100
THR19
4.108
GLY20
3.169
GLY21
3.006
PHE22
2.823
ALA23
3.193
VAL25
3.578
ALA38
3.647
LYS40
2.656
MET42
4.846
ARG53
3.496
GLU57
4.221
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| Ligand Name: Dorsomorphin | Ligand Info | |||||
| Structure Description | Crystal structure of Maternal Embryonic Leucine Zipper Kinase (MELK) in complex with dorsomorphin (Compound C) | PDB:6GVX | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [3] |
| PDB Sequence |
PLGSMKDYDE
6 LLKYYELHET16 IGTFAKVKLA28 CHILTGEMVA38 IKIMDKNTDL51 PRIKTEIEAL 61 KNLRHQHICQ71 LYHVLETANK81 IFMVLEYCPG91 GELFDYIISQ101 DRLSEEETRV 111 VFRQIVSAVA121 YVHSQGYAHR131 DLKPENLLFD141 EYHKLKLIDF151 GLCAKPKGNK 161 CGSLAYAAPE178 LIQGKGSEAD191 VWSMGILLYV201 LMCGFLPFDD211 DNVMALYKKI 221 MRGKYDVPKW231 LSPSSILLLQ241 QMLQVDPKKR251 ISMKNLLNHP261 WIMQDYNYPV 271 EWQSKNPFIH281 LDDDCVTELR298 QTMEDLISLW308 QYDHLTATYL318 LLLAKKARGK 328 PVRLR
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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 .TAK or .TAK2 or .TAK3 or :3TAK;style chemicals stick;color identity;select .A:17 or .A:18 or .A:19 or .A:25 or .A:38 or .A:40 or .A:57 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:139 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Bromo-N-(2,3,4,5-Tetrahydro-1h-3-Benzazepin-7-Yl)benzamide | Ligand Info | |||||
| Structure Description | Structure of MELK in complex with inhibitors | PDB:4D2W | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | Yes | [4] |
| PDB Sequence |
MKDYDELLKY
10 YELHETIGTG20 GFAKVKLACH30 ILTGEMVAIK40 IMDKNTDLPR53 IKTEIEALKN 63 LRHQHICQLY73 HVLETANKIF83 MVLEYCPGGE93 LFDYIISQDR103 LSEEETRVVF 113 RQIVSAVAYV123 HSQGYAHRDL133 KPENLLFDEY143 HKLKLIDFGL153 CACGALAYAA 176 PELIQGKGSE189 ADVWSMGILL199 YVLMCGFLPF209 DDDTAAALVA219 KIMRGKYDVP 229 KWLSPSSILL239 LQQMLQVDPK249 KRISMKNLLN259 HPWIMQDYNY269 PVEWQSKNPF 279 IHLDDDCVTE289 LSVHHRNNRQ299 TMEDLISLWQ309 YDHLTATYLL319 LLAKKARGKP 329 VRLR
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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 .NF5 or .NF52 or .NF53 or :3NF5;style chemicals stick;color identity;select .A:17 or .A:25 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:139 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(4-{[3-(Isoquinolin-7-Yl)prop-2-Yn-1-Yl]oxy}-2-Methoxybenzyl)piperazinediium | Ligand Info | |||||
| Structure Description | Structure of MELK in complex with inhibitors | PDB:4UMT | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [5] |
| PDB Sequence |
DYDELLKYYE
12 LHETIGTGGF22 AKVKLACHIL32 TGEMVAIKIM42 DKNTLGSDLP52 RIKTEIEALK 62 NLRHQHICQL72 YHVLETANKI82 FMVLEYCPGG92 ELFDYIISQD102 RLSEEETRVV 112 FRQIVSAVAY122 VHSQGYAHRD132 LKPENLLFDE142 YHKLKLIDFG152 LCGSLAYAAP 177 ELIQGKSYLG187 SEADVWSMGI197 LLYVLMCGFL207 PFDDDTAAAL217 VAKIMRGKYD 227 VPKWLSPSSI237 LLLQQMLQVD247 PKKRISMKNL257 LNHPWIMQDY267 NYPVEWQSKN 277 PFIHLDDDCV287 TELSVHHRNN297 RQTMEDLISL307 WQYDHLTATY317 LLLLAKKARG 327 KPVRLR
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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 .47W or .47W2 or .47W3 or :347W;style chemicals stick;color identity;select .A:17 or .A:25 or .A:38 or .A:40 or .A:57 or .A:58 or .A:60 or .A:61 or .A:64 or .A:69 or .A:70 or .A:84 or .A:86 or .A:87 or .A:88 or .A:89 or .A:123 or .A:128 or .A:129 or .A:130 or .A:131 or .A:139 or .A:148 or .A:149 or .A:150 or .A:151; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE17
3.672
VAL25
3.656
ALA38
3.576
LYS40
4.162
GLU57
1.963
ILE58
4.184
ALA60
3.077
LEU61
3.257
LEU64
3.615
ILE69
2.921
CYS70
3.162
MET84
3.327
LEU86
3.550
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| Ligand Name: (2-Ethoxy-4-{[3-(Isoquinolin-7-Yl)prop-2-Yn-1-Yl]oxy}phenyl)methanaminium | Ligand Info | |||||
| Structure Description | Structure of MELK in complex with inhibitors | PDB:4UMU | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | Yes | [5] |
| PDB Sequence |
DYDELLKYYE
12 LHETIGTGGF22 AKVKLACHIL32 TGEMVAIKIM42 DKNTLGSDLP52 RIKTEIEALK 62 NLRHQHICQL72 YHVLETANKI82 FMVLEYCPGG92 ELFDYIISQD102 RLSEEETRVV 112 FRQIVSAVAY122 VHSQGYAHRD132 LKPENLLFDE142 YHKLKLIDFG152 LCGSLAYAAP 177 ELIQGKSYLG187 SEADVWSMGI197 LLYVLMCGFL207 PFDDDTAAAL217 VAKIMRGKYD 227 VPKWLSPSSI237 LLLQQMLQVD247 PKKRISMKNL257 LNHPWIMQDY267 NYPVEWQSKN 277 PFIHLDDDCV287 TELSVHHRNN297 RQTMEDLISL307 WQYDHLTATY317 LLLLAKKARG 327 KPVRLR
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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 .0V0 or .0V02 or .0V03 or :30V0;style chemicals stick;color identity;select .A:17 or .A:18 or .A:25 or .A:38 or .A:40 or .A:57 or .A:58 or .A:60 or .A:61 or .A:64 or .A:69 or .A:70 or .A:84 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:123 or .A:130 or .A:139 or .A:148 or .A:149 or .A:150 or .A:151; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE17
3.775
GLY18
4.679
VAL25
3.558
ALA38
3.627
LYS40
4.043
GLU57
1.992
ILE58
3.993
ALA60
4.220
LEU61
3.479
LEU64
2.846
ILE69
3.017
CYS70
3.247
MET84
3.492
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| Ligand Name: 3-(Isoquinolin-7-Yl)prop-2-Yn-1-Ol | Ligand Info | |||||
| Structure Description | Structure of MELK in complex with inhibitors | PDB:4UMP | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [4] |
| PDB Sequence |
MKDYDELLKY
10 YELHETIGTG20 GFAKVKLACH30 ILTGEMVAIK40 IMDKNTDLPR53 IKTEIEALKN 63 LRHQHICQLY73 HVLETANKIF83 MVLEYCPGGE93 LFDYIISQDR103 LSEEETRVVF 113 RQIVSAVAYV123 HSQGYAHRDL133 KPENLLFDEY143 HKLKLIDFGL153 CAGALAYAAP 177 ELIQGKGSEA190 DVWSMGILLY200 VLMCGFLPFD210 DDTAAALVAK220 IMRGKYDVPK 230 WLSPSSILLL240 QQMLQVDPKK250 RISMKNLLNH260 PWIMQDYNYP270 VEWQSKNPFI 280 HLDDDCVTEL290 SVHHRNNRQT300 MEDLISLWQY310 DHLTATYLLL320 LAKKARGKPV 330 RLR
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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 .5QM or .5QM2 or .5QM3 or :35QM;style chemicals stick;color identity;select .A:17 or .A:19 or .A:20 or .A:25 or .A:38 or .A:40 or .A:57 or .A:61 or .A:70 or .A:84 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:139 or .A:148 or .A:149 or .A:150 or .A:151; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-{[2-Methoxy-4-(1h-Pyrazol-4-Yl)benzoyl]amino}-2,3,4,5-Tetrahydro-1h-3-Benzazepinium | Ligand Info | |||||
| Structure Description | Structure of MELK in complex with inhibitors | PDB:4D2V | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [4] |
| PDB Sequence |
HMKDYDELLK
9 YYELHETIGT19 GGFAKVKLAC29 HILTGEMVAI39 KIMDKNTDLP52 RIKTEIEALK 62 NLRHQHICQL72 YHVLETANKI82 FMVLEYCPGG92 ELFDYIISQD102 RLSEEETRVV 112 FRQIVSAVAY122 VHSQGYAHRD132 LKPENLLFDE142 YHKLKLIDFG152 LCGALAYAAP 177 ELIQGKGSEA190 DVWSMGILLY200 VLMCGFLPFD210 DDTAAALVAK220 IMRGKYDVPK 230 WLSPSSILLL240 QQMLQVDPKK250 RISMKNLLNH260 PWIMQDYNYP270 VEWQSKNPFI 280 HLDDDCVTEL290 SVHHRNNRQT300 MEDLISLWQY310 DHLTATYLLL320 LAKKARGKPV 330 RLR
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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 .45R or .45R2 or .45R3 or :345R;style chemicals stick;color identity;select .A:15 or .A:17 or .A:25 or .A:27 or .A:38 or .A:40 or .A:57 or .A:61 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:139 or .A:149 or .A:150; 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: 7-({4-[(3-Hydroxy-5-Methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-Tetrahydroisoquinolinium | Ligand Info | |||||
| Structure Description | Structure of MELK in complex with inhibitors | PDB:4D2P | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [4] |
| PDB Sequence |
MKDYDELLKY
10 YELHETIGTG20 GFAKVKLACH30 ILTGEMVAIK40 IMDKNTDLPR53 IKTEIEALKN 63 LRHQHICQLY73 HVLETANKIF83 MVLEYCPGGE93 LFDYIISQDR103 LSEEETRVVF 113 RQIVSAVAYV123 HSQGYAHRDL133 KPENLLFDEY143 HKLKLIDFGL153 CAGALAYAAP 177 ELIQGKGSEA190 DVWSMGILLY200 VLMCGFLPFD210 DDTAAALVAK220 IMRGKYDVPK 230 WLSPSSILLL240 QQMLQVDPKK250 RISMKNLLNH260 PWIMQDYNYP270 VEWQSKNPFI 280 HLDDDCVTEL290 SVHHRNNRQT300 MEDLISLWQY310 DHLTATYLLL320 LAKKARGKPV 330 RLR
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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 .6Z7 or .6Z72 or .6Z73 or :36Z7;style chemicals stick;color identity;select .A:15 or .A:17 or .A:25 or .A:27 or .A:38 or .A:40 or .A:57 or .A:61 or .A:69 or .A:70 or .A:71 or .A:84 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:139 or .A:148 or .A:149 or .A:150 or .A:151; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU15
3.611
ILE17
3.777
VAL25
4.344
LEU27
2.986
ALA38
3.143
LYS40
3.290
GLU57
2.217
LEU61
2.900
ILE69
4.262
CYS70
2.468
GLN71
4.599
MET84
4.653
|
|||||
| Ligand Name: 3-{5-[(3-Hydroxy-5-Methoxyphenyl)amino]-2-(Phenylcarbamoyl)phenoxy}propan-1-Aminium | Ligand Info | |||||
| Structure Description | Structure of MELK in complex with inhibitors | PDB:4UMQ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [4] |
| PDB Sequence |
DELLKYYELH
14 ETIGTGGFAK24 VKLACHILTG34 EMVAIKIMDK44 NTLGSDLPRI54 KTEIEALKNL 64 RHQHICQLYH74 VLETANKIFM84 VLEYCPGGEL94 FDYIISQDRL104 SEEETRVVFR 114 QIVSAVAYVH124 SQGYAHRDLK134 PENLLFDEYH144 KLKLIDFGLC169 GSLAYAAPEL 179 IQGKSYLGSE189 ADVWSMGILL199 YVLMCGFLPF209 DDDTAAALVA219 KIMRGKYDVP 229 KWLSPSSILL239 LQQMLQVDPK249 KRISMKNLLN259 HPWIMQDYNY269 PVEWQSKNPF 279 IHLDDDCVTE289 LSVHHRNNRQ299 TMEDLISLWQ309 YDHLTATYLL319 LLAKKARGKP 329 VRLR
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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 .B5S or .B5S2 or .B5S3 or :3B5S;style chemicals stick;color identity;select .A:17 or .A:18 or .A:19 or .A:25 or .A:27 or .A:38 or .A:40 or .A:57 or .A:61 or .A:69 or .A:70 or .A:71 or .A:84 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:93 or .A:136 or .A:139 or .A:148 or .A:149 or .A:150 or .A:151; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE17
3.053
GLY18
3.466
THR19
4.897
VAL25
3.722
LEU27
3.875
ALA38
3.277
LYS40
2.439
GLU57
2.137
LEU61
2.801
ILE69
4.462
CYS70
2.943
GLN71
4.955
MET84
3.770
|
|||||
| Ligand Name: 3-[2-(Phenylcarbamoyl)-5-(1h-Pyrazol-4-Yl)phenoxy]propan-1-Aminium | Ligand Info | |||||
| Structure Description | Structure of MELK in complex with inhibitors | PDB:4D2T | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [4] |
| PDB Sequence |
MKDYDELLKY
10 YELHETIGTG20 GFAKVKLACH30 ILTGEMVAIK40 IMDKNTDLPR53 IKTEIEALKN 63 LRHQHICQLY73 HVLETANKIF83 MVLEYCPGGE93 LFDYIISQDR103 LSEEETRVVF 113 RQIVSAVAYV123 HSQGYAHRDL133 KPENLLFDEY143 HKLKLIDFGL153 CACCGALAYA 175 APELIQGKSG187 SEADVWSMGI197 LLYVLMCGFL207 PFDDDTAAAL217 VAKIMRGKYD 227 VPKWLSPSSI237 LLLQQMLQVD247 PKKRISMKNL257 LNHPWIMQDY267 NYPVEWQSKN 277 PFIHLDDDCV287 TELSVHHRNN297 RQTMEDLISL307 WQYDHLTATY317 LLLLAKKARG 327 KPVRLR
|
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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 .3I7 or .3I72 or .3I73 or :33I7;style chemicals stick;color identity;select .A:17 or .A:23 or .A:24 or .A:25 or .A:27 or .A:37 or .A:38 or .A:40 or .A:57 or .A:61 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:139 or .A:148 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE17
3.740
ALA23
2.694
LYS24
4.887
VAL25
2.661
LEU27
2.893
VAL37
4.981
ALA38
3.262
LYS40
2.575
GLU57
2.854
LEU61
4.944
CYS70
2.731
|
|||||
| Ligand Name: 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide | Ligand Info | |||||
| Structure Description | Structure of MELK in complex with inhibitors | PDB:4UMR | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [4] |
| PDB Sequence |
ELLKYYELHE
15 TIGTGGFAKV25 KLACHILTGE35 MVAIKIMDKN45 TLGSDLPRIK55 TEIEALKNLR 65 HQHICQLYHV75 LETANKIFMV85 LEYCPGGELF95 DYIISQDRLS105 EEETRVVFRQ 115 IVSAVAYVHS125 QGYAHRDLKP135 ENLLFDEYHK145 LKLIDFGLCG170 SLAYAAPELI 180 QGKSYLGSEA190 DVWSMGILLY200 VLMCGFLPFD210 DDTAAALVAK220 IMRGKYDVPK 230 WLSPSSILLL240 QQMLQVDPKK250 RISMKNLLNH260 PWIMQDYNYP270 VEWQSKNPFI 280 HLDDDCVTEL290 SVHHRNNRQT300 MEDLISLWQY310 DHLTATYLLL320 LAKKARGKPV 330 RLR
|
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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 .QBB or .QBB2 or .QBB3 or :3QBB;style chemicals stick;color identity;select .A:17 or .A:25 or .A:27 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:139 or .A:149 or .A:150; 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'-{[(4-Bromo-1-Methyl-1h-Pyrrol-2-Yl)carbonyl]amino}-N-[(1s)-1-Phenyl-2-(Pyrrolidin-1-Yl)ethyl]-1',4'-Dihydro-5'h-Spiro[cyclopropane-1,6'-Pyrrolo[3,4-C]pyrazole]-5'-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with pyrrolopyrazole inhibitor | PDB:4BKY | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [6] |
| PDB Sequence |
DYDELLKYYE
12 LHETIGTGGF22 AKVKLACHIL32 TGEMVAIKIM42 DKNTLDLPRI54 KTEIEALKNL 64 RHQHICQLYH74 VLETANKIFM84 VLEYCPGGEL94 FDYIISQDRL104 SEEETRVVFR 114 QIVSAVAYVH124 SQGYAHRDLK134 PENLLFDEYH144 KLKLIDFGLC154 ASLAYAAPEL 179 IQGKGSEADV192 WSMGILLYVL202 MCGFLPFDDD212 NVMALYKKIM222 RGKYDVPKWL 232 SPSSILLLQQ242 MLQVDPKKRI252 SMKNLLNHPW262 IMQDYNYPVE272 WQSKNPFIHL 282 DDDCVTELSV292 HHRNNRQTME302 DLISLWQYDH312 LTATYLLLLA322 KKARGKPVRL 332 R
|
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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 .82B or .82B2 or .82B3 or :382B;style chemicals stick;color identity;select .A:17 or .A:18 or .A:19 or .A:20 or .A:23 or .A:24 or .A:25 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:134 or .A:136 or .A:137 or .A:139 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE17
3.786
GLY18
3.598
THR19
3.516
GLY20
3.554
ALA23
3.491
LYS24
4.195
VAL25
3.582
ALA38
3.424
LYS40
3.976
CYS70
3.777
LEU86
3.692
GLU87
2.788
|
|||||
| Ligand Name: N-(3-Aminopropyl)-8-[(3-Fluorophenyl)amino]-2,4,5,7-Tetrahydropyrazolo[3,4-E]indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with a benzodipyrazole inhibitor | PDB:4BKZ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
| PDB Sequence |
KDYDELLKYY
11 ELHETIGTGA23 KVKLACHILT33 GEMVAIKIMD43 KNTLLPRIKT56 EIEALKNLRH 66 QHICQLYHVL76 ETANKIFMVL86 EYCPGGELFD96 YIISQDRLSE106 EETRVVFRQI 116 VSAVAYVHSQ126 GYAHRDLKPE136 NLLFDEYHKL146 KLIDFGLCAS171 LAYAAPELIQ 181 GGSEADVWSM195 GILLYVLMCG205 FLPFDDDNVM215 ALYKKIMRGK225 YDVPKWLSPS 235 SILLLQQMLQ245 VDPKKRISMK255 NLLNHPWIMQ265 DYNYPVEWQS275 KNPFIHLDDD 285 CVTELSVHHR295 NNRQTMEDLI305 SLWQYDHLTA315 TYLLLLAKKA325 RGKPVRLRL |
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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 .1WS or .1WS2 or .1WS3 or :31WS;style chemicals stick;color identity;select .A:17 or .A:25 or .A:27 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:132 or .A:134 or .A:136 or .A:137 or .A:139 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one | Ligand Info | |||||
| Structure Description | Structure of Maternal Embryonic Leucine Zipper Kinase | PDB:5TX3 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [7] |
| PDB Sequence |
SGSMKDYDEL
7 LKYYELHETI17 GTAKVKLACH30 ILTGEMVAIK40 IMDKNIKTEI58 EALKNLRHQH 68 ICQLYHVLET78 ANKIFMVLEY88 CPGGELFDYI98 ISQDRLSEEE108 TRVVFRQIVS 118 AVAYVHSQGY128 AHRDLKPENL138 LFDEYHKLKL148 IDFGLGSLAY174 AAPELIQGKG 187 SEADVWSMGI197 LLYVLMCGFL207 PFDDDNVMAL217 YKKIMRGKYD227 VPKWLSPSSI 237 LLLQQMLQVD247 PKKRISMKNL257 LNHPWIMQDY267 NYPVEWQSKN277 PFIHLDDDCV 287 TELSVHHRNN297 RQTMEDLISL307 WQYDHLTATY317 LLLLAKKARG327 KPVRLR |
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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 .7MY or .7MY2 or .7MY3 or :37MY;style chemicals stick;color identity;select .A:17 or .A:18 or .A:25 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:136 or .A:139 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one | Ligand Info | |||||
| Structure Description | Structure of Maternal Embryonic Leucine Zipper Kinase | PDB:5TWL | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [7] |
| PDB Sequence |
GSKDYDELLK
9 YYELHETIGT19 GGFAKVKLAC29 HILTGEMVAI39 KIMDKNTLGS49 DLPRIKTEIE 59 ALKNLRHQHI69 CQLYHVLETA79 NKIFMVLEYC89 PGGELFDYII99 SQDRLSEEET 109 RVVFRQIVSA119 VAYVHSQGYA129 HRDLKPENLL139 FDEYHKLKLI149 DFGLCGSLAY 174 AAPELIQGKS184 YLGSEADVWS194 MGILLYVLMC204 GFLPFDDDNV214 MALYKKIMRG 224 KYDVPKWLSP234 SSILLLQQML244 QVDPKKRISM254 KNLLNHPWIM264 QDYNYPVEWQ 274 SKNPFIHLDD284 DCVTELSVHH294 RNNRQTMEDL304 ISLWQYDHLT314 ATYLLLLAKK 324 ARGKPVRLR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H91 or .H912 or .H913 or :3H91;style chemicals stick;color identity;select .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:25 or .A:38 or .A:40 or .A:57 or .A:61 or .A:70 or .A:84 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:93 or .A:134 or .A:136 or .A:137 or .A:139 or .A:149 or .A:150 or .A:151; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE17
3.001
GLY18
3.200
THR19
4.904
GLY20
3.970
GLY21
4.510
VAL25
4.242
ALA38
3.484
LYS40
2.987
GLU57
2.346
LEU61
3.770
CYS70
3.715
MET84
4.961
LEU86
3.528
|
|||||
| Ligand Name: 2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide | Ligand Info | |||||
| Structure Description | Structure of Maternal Embryonic Leucine Zipper Kinase | PDB:5TWY | ||||
| Method | X-ray diffraction | Resolution | 2.91 Å | Mutation | No | [7] |
| PDB Sequence |
GSKDYDELLK
9 YYELHETIGT19 GGFAKVKLAC29 HILTGEMVAI39 KIMDKNTDLP52 RIKTEIEALK 62 NLRHQHICQL72 YHVLETANKI82 FMVLEYCPGG92 ELFDYIISQD102 RLSEEETRVV 112 FRQIVSAVAY122 VHSQGYAHRD132 LKPENLLFDE142 YHKLKLIDFG152 LCGSLAYAAP 177 ELIQGKGSEA190 DVWSMGILLY200 VLMCGFLPFD210 DDNVMALYKK220 IMRGKYDVPK 230 WLSPSSILLL240 QQMLQVDPKK250 RISMKNLLNH260 PWIMQDYNYP270 VEWQSKNPFI 280 HLDDDCVTEL290 SVHHRNNRQT300 MEDLISLWQY310 DHLTATYLLL320 LAKKARGKPV 330 RLR
|
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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 .7LY or .7LY2 or .7LY3 or :37LY;style chemicals stick;color identity;select .A:17 or .A:18 or .A:25 or .A:27 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:139 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one | Ligand Info | |||||
| Structure Description | Structure of Maternal embryonic leucine zipper kinase bound to LDSM276 | PDB:6VXR | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [8] |
| PDB Sequence |
MKDYDELLKY
10 YELHETIAKV25 KLACHILTGE35 MVAIKIMDKN45 TLGSDLPRIK55 TEIEALKNLR 65 HQHICQLYHV75 LETANKIFMV85 LEYCPGGELF95 DYIISQDRLS105 EEETRVVFRQ 115 IVSAVAYVHS125 QGYAHRDLKP135 ENLLFDEYHK145 LKLIDCGSLA173 YAAPELIQGK 183 SYLGSEADVW193 SMGILLYVLM203 CGFLPFDDDN213 VMALYKKIMR223 GKYDVPKWLS 233 PSSILLLQQM243 LQVDPKKRIS253 MKNLLNHPWI263 MQDYNYPVEW273 QSKNPFIHLD 283 DDCVTELSVH293 HRNNRQTMED303 LISLWQYDHL313 TATYLLLLAK323 KARGKPVRL |
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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 .F7D or .F7D2 or .F7D3 or :3F7D;style chemicals stick;color identity;select .A:17 or .A:25 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:139 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{2-[(3-Methoxyphenyl)amino]-4-[(Piperidin-4-Yl)methoxy]pyrimidin-5-Yl}-N-[2-Oxo-2-(Phenylamino)ethyl]benzamide | Ligand Info | |||||
| Structure Description | MELK in complex with NVS-MELK5 | PDB:5K00 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [9] |
| PDB Sequence |
MDYDELLKYY
11 ELHETIGTGA23 KVKLACHILT33 GEMVAIKIMD43 KNTLGSDLPR53 IKTEIEALKN 63 LRHQHICQLY73 HVLETANKIF83 MVLEYCPGGE93 LFDYIISQDR103 LSEEETRVVF 113 RQIVSAVAYV123 HSQGYAHRDL133 KPENLLFDEY143 HKLKLIDFGL153 CAKPSLAYAA 176 PELIQGKSYL186 GSEADVWSMG196 ILLYVLMCGF206 LPFDDDNVMA216 LYKKIMRGKY 226 DVPKWLSPSS236 ILLLQQMLQV246 DPKKRISMKN256 LLNHPWIMQD266 YNYPVEWQSK 276 NPFIHLDDDC286 VTELSVHHRN296 NRQTMEDLIS306 LWQYDHLTAT316 YLLLLAKKAR 326 G
|
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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 .6PV or .6PV2 or .6PV3 or :36PV;style chemicals stick;color identity;select .A:17 or .A:18 or .A:19 or .A:25 or .A:38 or .A:40 or .A:57 or .A:61 or .A:64 or .A:69 or .A:70 or .A:84 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:123 or .A:130 or .A:136 or .A:139 or .A:148 or .A:149 or .A:150 or .A:151 or .A:155; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE17
3.806
GLY18
4.275
THR19
4.992
VAL25
3.806
ALA38
3.626
LYS40
2.704
GLU57
4.010
LEU61
3.604
LEU64
3.631
ILE69
3.796
CYS70
3.474
MET84
4.445
LEU86
3.618
GLU87
3.374
|
|||||
| Ligand Name: 1-Methyl-4-[4-(4-{3-[(Piperidin-4-Yl)methoxy]pyridin-4-Yl}-1h-Pyrazol-1-Yl)phenyl]piperazine | Ligand Info | |||||
| Structure Description | MELK in complex with NVS-MELK8A | PDB:5IH9 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [10] |
| PDB Sequence |
MDYDELLKYY
11 ELHETIGTGG21 FAKVKLACHI31 LTGEMVAIKI41 MDKNTLPRIK55 TEIEALKNLR 65 HQHICQLYHV75 LETANKIFMV85 LEYCPGGELF95 DYIISQDRLS105 EEETRVVFRQ 115 IVSAVAYVHS125 QGYAHRDLKP135 ENLLFDEYHK145 LKLIDFGLCA155 KSLAYAAPEL 179 IQGKSYLGSE189 ADVWSMGILL199 YVLMCGFLPF209 DDDNVMALYK219 KIMRGKYDVP 229 KWLSPSSILL239 LQQMLQVDPK249 KRISMKNLLN259 HPWIMQDYNY269 PVEWQSKNPF 279 IHLDDDCVTE289 LSVHHRNNRQ299 TMEDLISLWQ309 YDHLTATYLL319 LLAKKARG |
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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 .6BF or .6BF2 or .6BF3 or :36BF;style chemicals stick;color identity;select .A:15 or .A:17 or .A:18 or .A:19 or .A:25 or .A:27 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:93 or .A:139 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(Pyridin-2-Yl)methyl]-4-[4-(Pyridin-4-Yl)-1h-Pyrazol-1-Yl]benzamide | Ligand Info | |||||
| Structure Description | MELK in complex with NVS-MELK1 | PDB:5IH8 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [10] |
| PDB Sequence |
MDYDELLKYY
11 ELHETIGTAK24 VKLACHILTG34 EMVAIKIMDK44 NTDLPRIKTE57 IEALKNLRHQ 67 HICQLYHVLE77 TANKIFMVLE87 YCPGGELFDY97 IISQDRLSEE107 ETRVVFRQIV 117 SAVAYVHSQG127 YAHRDLKPEN137 LLFDEYHKLK147 LIDFGLCAKS171 LAYAAPELIQ 181 GKSYLGSEAD191 VWSMGILLYV201 LMCGFLPFDD211 DNVMALYKKI221 MRGKYDVPKW 231 LSPSSILLLQ241 QMLQVDPKKR251 ISMKNLLNHP261 WIMQDYNYPV271 EWQSKNPFIH 281 LDDDCVTELS291 VHHRNNRQTM301 EDLISLWQYD311 HLTATYLLLL321 AKKARG |
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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 .6BJ or .6BJ2 or .6BJ3 or :36BJ;style chemicals stick;color identity;select .A:15 or .A:17 or .A:25 or .A:27 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:139 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Methyl-4-(4-{4-[3-(2-Methylpropoxy)pyridin-4-Yl]-1h-Pyrazol-1-Yl}phenyl)piperazine | Ligand Info | |||||
| Structure Description | MELK in complex with NVS-MELK8F | PDB:5IHA | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [10] |
| PDB Sequence |
MDYDELLKYY
11 ELHETIGAKV25 KLACHILTGE35 MVAIKIMDKN45 TLRIKTEIEA60 LKNLRHQHIC 70 QLYHVLETAN80 KIFMVLEYCP90 GGELFDYIIS100 QDRLSEEETR110 VVFRQIVSAV 120 AYVHSQGYAH130 RDLKPENLLF140 DEYHKLKLID150 FGLCAKSLAY174 AAPELIQGKS 184 YLGSEADVWS194 MGILLYVLMC204 GFLPFDDDNV214 MALYKKIMRG224 KYDVPKWLSP 234 SSILLLQQML244 QVDPKKRISM254 KNLLNHPWIM264 QDYNYPVEWQ274 SKNPFIHLDD 284 DCVTELSVHH294 RNNRQTMEDL304 ISLWQYDHLT314 ATYLLLLAKK324 ARG |
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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 .6BE or .6BE2 or .6BE3 or :36BE;style chemicals stick;color identity;select .A:15 or .A:17 or .A:18 or .A:25 or .A:27 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:93 or .A:139 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[1-(2-Fluorophenyl)-1h-Pyrazol-4-Yl]-3-[(Piperidin-4-Yl)methoxy]pyridine | Ligand Info | |||||
| Structure Description | MELK in complex with NVS-MELK12B | PDB:5IHC | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [10] |
| PDB Sequence |
MDYDELLKYY
11 ELHETIGTAK24 VKLACHILTG34 EMVAIKIMDK44 NTLGSDLPRI54 KTEIEALKNL 64 RHQHICQLYH74 VLETANKIFM84 VLEYCPGGEL94 FDYIISQDRL104 SEEETRVVFR 114 QIVSAVAYVH124 SQGYAHRDLK134 PENLLFDEYH144 KLKLIDFGSL172 AYAAPELIQG 182 KSYLGSEADV192 WSMGILLYVL202 MCGFLPFDDD212 NVMALYKKIM222 RGKYDVPKWL 232 SPSSILLLQQ242 MLQVDPKKRI252 SMKNLLNHPW262 IMQDYNYPVE272 WQSKNPFIHL 282 DDDCVTELSV292 HHRNNRQTME302 DLISLWQYDH312 LTATYLLLLA322 KKARG |
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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 .6BB or .6BB2 or .6BB3 or :36BB;style chemicals stick;color identity;select .A:17 or .A:18 or .A:25 or .A:27 or .A:38 or .A:40 or .A:70 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:139 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1H)-one | Ligand Info | |||||
| Structure Description | Structure of Maternal Embryonic Leucine Zipper Kinase | PDB:5TVT | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [11] |
| PDB Sequence |
GSKDYDELLK
9 YYELHETIGT19 GGFAKVKLAC29 HILTGEMVAI39 KIMDKNTLGS49 DLPRIKTEIE 59 ALKNLRHQHI69 CQLYHVLETA79 NKIFMVLEYC89 PGGELFDYII99 SQDRLSEEET 109 RVVFRQIVSA119 VAYVHSQGYA129 HRDLKPENLL139 FDEYHKLKLI149 DFGLCAKGSL 172 AYAAPELIQG182 KSYLGSEADV192 WSMGILLYVL202 MCGFLPFDDD212 NVMALYKKIM 222 RGKYDVPKWL232 SPSSILLLQQ242 MLQVDPKKRI252 SMKNLLNHPW262 IMQDYNYPVE 272 WQSKNPFIHL282 DDDCVTELSV292 HHRNNRQTME302 DLISLWQYDH312 LTATYLLLLA 322 KKARGKPVRL332 R
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Click to Show 3D Structure of This Binding Site
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ILE17
3.561
GLY18
3.900
THR19
3.983
GLY20
3.952
GLY21
4.976
VAL25
3.811
ALA38
3.484
LYS40
3.012
GLU57
2.857
LEU61
3.648
CYS70
3.769
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The target landscape of clinical kinase drugs. Science. 2017 Dec 1;358(6367):eaan4368. | ||||
| REF 2 | Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase | ||||
| REF 3 | Crystal structure of Maternal Embryonic Leucine Zipper Kinase (MELK) in complex with dorsomorphin (Compound C). Arch Biochem Biophys. 2019 Aug 15;671:1-7. | ||||
| REF 4 | Fragment-based discovery of type I inhibitors of maternal embryonic leucine zipper kinase. ACS Med Chem Lett. 2014 May 23;6(1):25-30. | ||||
| REF 5 | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase. ACS Med Chem Lett. 2014 May 23;6(1):31-6. | ||||
| REF 6 | Structural insight into maternal embryonic leucine zipper kinase (MELK) conformation and inhibition toward structure-based drug design. Biochemistry. 2013 Sep 17;52(37):6380-7. | ||||
| REF 7 | MELK is not necessary for the proliferation of basal-like breast cancer cells. Elife. 2017 Sep 19;6:e26693. | ||||
| REF 8 | Structure of Maternal embryonic leucine zipper kinase bound to LDSM276 | ||||
| REF 9 | Addition and "Subtraction": Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors. J Med Chem. 2017 Mar 9;60(5):2155-2161. | ||||
| REF 10 | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight. J Med Chem. 2016 May 26;59(10):4711-23. | ||||
| REF 11 | Structure of Maternal Embryonic Leucine Zipper Kinase | ||||
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