Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T71367 | Target Info | |||
| Target Name | MEK kinase kinase 4 (MAP4K4) | ||||
| Synonyms | Nckinteracting kinase; Nck-interacting kinase; Mitogenactivated protein kinase kinase kinase kinase 4; Mitogen-activated protein kinase kinase kinase kinase 4; MEKKK 4; MAPK/ERK kinase kinase kinase 4; KIAA0687; HPK/GCKlike kinase HGK; HPK/GCK-like kinase HGK; HGK | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | MAP4K4 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Mitogen-activated protein kinase kinase kinase kinase 4 (MAP4K4) Bound to AMPPNP | PDB:4U40 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
SLRDPAGIFE
26 LVEVVGNGTY36 GQVYKGRHVK46 TGQLAAIKVM56 DVTEDEEEEI66 KLEINMLKKY 76 SHHRNIATYY86 GAFIKKSPPG96 HDDQLWLVME106 FCGAGSITDL116 VKNTKGNTLK 126 EDWIAYISRE136 ILRGLAHLHI146 HHVIHRDIKG156 QNVLLTENAE166 VKLVDFGVSA 176 QLDRTVGRRN186 TFIGTPYWMA196 PEVIACDENP206 DATYDYRSDL216 WSCGITAIEM 226 AEGAPPLCDM236 HPMRALFLIP246 RNPPPRLKSK256 KWSKKFFSFI266 EGCLVKNYMQ 276 RPSTEQLLKH286 PFIRDQPNER296 QVRIQLKDHI306 DRTRK
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VAL31
4.280
GLY32
3.623
ASN33
3.560
GLY34
4.502
THR35
3.069
TYR36
4.697
VAL39
3.491
ALA52
3.153
LYS54
2.735
ALA83
4.748
MET105
3.464
GLU106
2.900
|
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| Ligand Name: 6-(3-Chlorophenyl)quinazolin-4-Amine | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE | PDB:4OBO | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
SSLRDPAGIF
25 ELVEVVGNGT35 YGQVYKGRHV45 KTGQLAAIKV55 MDVTEIKLEI70 NMLKKYSHHR 80 NIATYYGAFI90 KKSDDQLWLV104 MEFCGAGSIT114 DLVKNTKGNT124 LKEDWIAYIS 134 REILRGLAHL144 HIHHVIHRDI154 KGQNVLLTEN164 AEVKLVDFGR185 NTFIGTPYWM 195 APEVIACDEN205 PDATYDYRSD215 LWSCGITAIE225 MAEGAPPLCD235 MHPMRALFLI 245 PRNPPPRLKS255 KKWSKKFFSF265 IEGCLVKNYM275 QRPSTEQLLK285 HPFIRDQPNE 295 RQVRIQLKDH305 IDRTR
|
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| Ligand Name: N-(Pyridin-3-Yl)pyrrolo[2,1-F][1,2,4]triazin-4-Amine | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor (compound 6) | PDB:4U43 | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [3] |
| PDB Sequence |
DLSSLRDPAG
23 IFELVEVVGN33 GTYGQVYKGR43 HVKTGQLAAI53 KVMDVTEDEE63 EEIKLEINML 73 KKYSHHRNIA83 TYYGAFIKKS93 PPGHDDQLWL103 VMEFCGAGSI113 TDLVKNTKGN 123 TLKEDWIAYI133 SREILRGLAH143 LHIHHVIHRD153 IKGQNVLLTE163 NAEVKLVDFG 173 VNTFIGTPYW194 MAPEVIACDE204 NPDATYDYRS214 DLWSCGITAI224 EMAEGAPPLC 234 DMHPMRALFL244 IPRNPPPRLK254 SKKWSKKFFS264 FIEGCLVKNY274 MQRPSTEQLL 284 KHPFIRDQPN294 ERQVRIQLKD304 HIDRTRK
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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 .3D8 or .3D82 or .3D83 or :33D8;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:112 or .A:157 or .A:158 or .A:160 or .A:170 or .A:171; 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-(4-Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)acetamide | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE | PDB:4OBQ | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [2] |
| PDB Sequence |
SSLRDPAGIF
25 ELVEVVGNGT35 YGQVYKGRHV45 KTGQLAAIKV55 MDVEINMLKK75 YSHHRNIATY 85 YGAFIKKSPP95 GHDDQLWLVM105 EFCGAGSITD115 LVKNTKGNTL125 KEDWIAYISR 135 EILRGLAHLH145 IHHVIHRDIK155 GQNVLLTENA165 EVKLVDFGVN186 TFIGTPYWMA 196 PEVIACDENP206 DATYDYRSDL216 WSCGITAIEM226 AEGAPPLCDM236 HPMRALFLIP 246 RNPPPRLKSK256 KWSKKFFSFI266 EGCLVKNYMQ276 RPSTEQLLKH286 PFIRDQPNER 296 QVRIQLKDHI306 DRTRK
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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 .2QT or .2QT2 or .2QT3 or :32QT;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:54 or .A:83 or .A:105 or .A:106 or .A:107 or .A:108 or .A:158 or .A:160 or .A:170 or .A:171 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6-[(3s)-3-(4-Methyl-1h-Pyrazol-3-Yl)piperidin-1-Yl]pyrido[3,2-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | MAP4K4 Bound to inhibitor compound 1 | PDB:4U41 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [4] |
| PDB Sequence |
SSLRDPAGIF
25 ELVEVVGNGT35 YGQVYKGRHV45 KTGQLAAIKV55 MDVTEIKLEI70 NMLKKYSHHR 80 NIATYYGAFI90 KKSDDQLWLV104 MEFCGAGSIT114 DLVKNTKGNT124 LKEDWIAYIS 134 REILRGLAHL144 HIHHVIHRDI154 KGQNVLLTEN164 AEVKLVDFGR185 NTFIGTPYWM 195 APEVIACDEN205 PDATYDYRSD215 LWSCGITAIE225 MAEGAPPLCD235 MHPMRALFLI 245 PRNPPPRLKS255 KKWSKKFFSF265 IEGCLVKNYM275 QRPSTEQLLK285 HPFIRDQPNE 295 RQVRIQLKDH305 IDRTR
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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 .3C8 or .3C82 or .3C83 or :33C8;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:53 or .A:54 or .A:73 or .A:83 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:158 or .A:160 or .A:170 or .A:171; 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-(2-Fluoropyridin-4-Yl)pyrido[3,2-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE | PDB:4OBP | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [2] |
| PDB Sequence |
IDLSSLRDPA
22 GIFELVEVVG32 NGTYGQVYKG42 RHVKTGQLAA52 IKVMDVTEDE62 EEEIKLEINM 72 LKKYSHHRNI82 ATYYGAFIKK92 SDDQLWLVME106 FCGAGSITDL116 VKNTKGNTLK 126 EDWIAYISRE136 ILRGLAHLHI146 HHVIHRDIKG156 QNVLLTENAE166 VKLVDFGVSA 176 NTFIGTPYWM195 APEVIACDEN205 PDATYDYRSD215 LWSCGITAIE225 MAEGAPPLCD 235 MHPMRALFLI245 PRNPPPRLKS255 KKWSKKFFSF265 IEGCLVKNYM275 QRPSTEQLLK 285 HPFIRDQPNE295 RQVRIQLKDH305 IDRTR
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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 .2QU or .2QU2 or .2QU3 or :32QU;style chemicals stick;color identity;select .A:31 or .A:36 or .A:39 or .A:52 or .A:54 or .A:69 or .A:73 or .A:83 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:158 or .A:160 or .A:170 or .A:171 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-yl)but-1-yn-1-yl)-6,7-dihydro-5H-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide) | PDB:5W5Q | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [5] |
| PDB Sequence |
SLRDPAGIFE
26 LVEVVGNGTY36 GQVYKGRHVK46 TGQLAAIKVM56 DVTEDEEEEI66 KLEINMLKKY 76 SHHRNIATYY86 GAFIKKSDDQ100 LWLVMEFCGA110 GSITDLVKNT120 KGNTLKEDWI 130 AYISREILRG140 LAHLHIHHVI150 HRDIKGQNVL160 LTENAEVKLV170 DFGVSAQLDR 180 TVGRRNTFIG190 TPYWMAPEVI200 ACDENPDATY210 DYRSDLWSCG220 ITAIEMAEGA 230 PPLCDMHPMR240 ALFLIPRNPP250 PRLKSKKWSK260 KFFSFIEGCL270 VKNYMQRPST 280 EQLLKHPFIR290 DQPNERQVRI300 QLKDHIDRTR310 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 .9X4 or .9X42 or .9X43 or :39X4;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:73 or .A:77 or .A:83 or .A:84 or .A:85 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:157 or .A:158 or .A:160 or .A:169 or .A:170 or .A:171 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL31
3.628
GLY32
3.840
ASN33
3.560
GLY34
3.963
VAL39
3.650
ALA52
3.081
LYS54
3.834
LEU73
3.486
SER77
3.791
ALA83
3.329
THR84
4.191
TYR85
3.822
LEU103
3.645
|
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| Ligand Name: 6-Phenyl-N-(Pyridin-4-Yl)pyrrolo[2,1-F][1,2,4]triazin-4-Amine | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor (compound 16) | PDB:4U44 | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [3] |
| PDB Sequence |
DIDLSSLRDP
21 AGIFELVEVV31 GNGTYGQVYK41 GRHVKTGQLA51 AIKVMDVTED61 EEEEIKLEIN 71 MLKKYSHHRN81 IATYYGAFIK91 KSHDDQLWLV104 MEFCGAGSIT114 DLVKNTKGNT 124 LKEDWIAYIS134 REILRGLAHL144 HIHHVIHRDI154 KGQNVLLTEN164 AEVKLVDFGV 174 SATFIGTPYW194 MAPEVIACDE204 NPDATYDYRS214 DLWSCGITAI224 EMAEGAPPLC 234 DMHPMRALFL244 IPRNPPPRLK254 SKKWSKKFFS264 FIEGCLVKNY274 MQRPSTEQLL 284 KHPFIRDQPN294 ERQVRIQLKD304 HIDRTR
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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 .3D9 or .3D92 or .3D93 or :33D9;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:69 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:115 or .A:158 or .A:160 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6-(1h-Pyrazol-4-Yl)-N-(Pyridin-4-Yl)pyrrolo[2,1-F][1,2,4]triazin-4-Amine | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor (compound 25) | PDB:4U45 | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [3] |
| PDB Sequence |
DIDLSSLRDP
21 AGIFELVEVV31 GNGTYGQVYK41 GRHVKTGQLA51 AIKVMDVTED61 EEEEIKLEIN 71 MLKKYSHHRN81 IATYYGAFIK91 KSPPDDQLWL103 VMEFCGAGSI113 TDLVKNTKGN 123 TLKEDWIAYI133 SREILRGLAH143 LHIHHVIHRD153 IKGQNVLLTE163 NAEVKLVDFG 173 VSANTFIGTP192 YWMAPEVIAC202 DENPDATYDY212 RSDLWSCGIT222 AIEMAEGAPP 232 LCDMHPMRAL242 FLIPRNPPPR252 LKSKKWSKKF262 FSFIEGCLVK272 NYMQRPSTEQ 282 LLKHPFIRDQ292 PNERQVRIQL302 KDHIDRTRK
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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 .3DC or .3DC2 or .3DC3 or :33DC;style chemicals stick;color identity;select .A:31 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:69 or .A:83 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:115 or .A:158 or .A:160 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL31
3.377
ASN33
4.289
GLY34
3.987
VAL39
3.501
ALA52
3.271
LYS54
3.672
GLU69
4.195
ALA83
4.999
MET105
3.619
GLU106
3.390
PHE107
3.697
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| Ligand Name: 8-Amino-N-[1-(Cyclopropylcarbonyl)azetidin-3-Yl]-2-(3-Fluorophenyl)-1,7-Naphthyridine-5-Carboxamide | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor GNE-495 | PDB:4ZK5 | ||||
| Method | X-ray diffraction | Resolution | 2.89 Å | Mutation | No | [6] |
| PDB Sequence |
SLRDPAGIFE
26 LVEVVGNGTY36 GQVYKGRHVK46 TGQLAAIKVM56 DVTEDEEEEI66 KLEINMLKKY 76 SHHRNIATYY86 GAFIKKSPPG96 HDDQLWLVME106 FCGAGSITDL116 VKNTKGNTLK 126 EDWIAYISRE136 ILRGLAHLHI146 HHVIHRDIKG156 QNVLLTENAE166 VKLVDFGVSA 176 NTFIGTPYWM195 APEVIACDEN205 PDATYDYRSD215 LWSCGITAIE225 MAEGAPPLCD 235 MHPMRALFLI245 PRNPPPRLKS255 KKWSKKFFSF265 IEGCLVKNYM275 QRPSTEQLLK 285 HPFIRDQPNE295 RQVRIQLKDH305 IDRTRK
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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 .4P4 or .4P42 or .4P43 or :34P4;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:36 or .A:39 or .A:41 or .A:50 or .A:52 or .A:54 or .A:73 or .A:83 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:158 or .A:160 or .A:163 or .A:170 or .A:171 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU29
4.955
VAL31
3.383
GLY32
4.626
TYR36
3.413
VAL39
3.742
LYS41
3.465
LEU50
4.443
ALA52
3.276
LYS54
3.406
LEU73
4.754
ALA83
4.283
MET105
3.323
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| Ligand Name: 3-Hexanoyl-4-Hydroxy-5-(4-Hydroxyphenyl)pyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with a pyridin-2(1H)-one derivative | PDB:4RVT | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [7] |
| PDB Sequence |
DLSSLRDPAG
23 IFELVEVVGN33 GTYGQVYKGR43 HVKTGQLAAI53 KVMDVTEEIK67 LEINMLKKYS 77 HHRNIATYYG87 AFIKKSPPGH97 DDQLWLVMEF107 CGAGSITDLV117 KNTKGNTLKE 127 DWIAYISREI137 LRGLAHLHIH147 HVIHRDIKGQ157 NVLLTENAEV167 KLVDFGVNTF 188 IGTPYWMAPE198 VIACDENPDA208 TYDYRSDLWS218 CGITAIEMAE228 GAPPLCDMHP 238 MRALFLIPRN248 PPPRLKSKKW258 SKKFFSFIEG268 CLVKNYMQRP278 STEQLLKHPF 288 IRDQPNERQV298 RIQLKDHIDR308 T
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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 .3XM or .3XM2 or .3XM3 or :33XM;style chemicals stick;color identity;select .A:31 or .A:32 or .A:36 or .A:39 or .A:52 or .A:54 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:160 or .A:170 or .A:171; 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-{4-[6-Amino-5-(4-Chlorophenyl)pyridin-3-Yl]phenyl}cyclopentane-1-Carboxylic Acid | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor | PDB:5J95 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [8] |
| PDB Sequence |
DLSSLRDPAG
23 IFELVEVVGN33 GTYGQVYKGR43 HVKTGQLAAI53 KVMDVTEDEE63 EEIKLEINML 73 KKYSHHRNIA83 TYYGAFIKKS93 PPGHDDQLWL103 VMEFCGAGSI113 TDLVKNTKGN 123 TLKEDWIAYI133 SREILRGLAH143 LHIHHVIHRD153 IKGQNVLLTE163 NAEVKLVDFG 173 NTFIGTPYWM195 APEVIACDEN205 PDATYDYRSD215 LWSCGITAIE225 MAEGAPPLCD 235 MHPMRALFLI245 PRNPPPRLKS255 KKWSKKFFSF265 IEGCLVKNYM275 QRPSTEQLLK 285 HPFIRDQPNE295 RQVRIQLKDH305 IDRT
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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 .6HH or .6HH2 or .6HH3 or :36HH;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:36 or .A:39 or .A:52 or .A:54 or .A:83 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:115 or .A:160 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
4.999
VAL31
3.483
GLY32
2.845
ASN33
4.910
TYR36
3.422
VAL39
3.482
ALA52
3.377
LYS54
4.487
ALA83
4.380
MET105
3.559
GLU106
2.931
|
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| Ligand Name: 4-{6-Amino-5-[4-(Methylsulfonyl)phenyl]pyridin-3-Yl}phenol | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with an inhibitor | PDB:5DI1 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [9] |
| PDB Sequence |
IDLSSLRDPA
22 GIFELVEVVG32 NGTYGQVYKG42 RHVKTGQLAA52 IKVMDVTEDE62 EEEIKLEINM 72 LKKYSHHRNI82 ATYYGAFIKK92 SPPGHDDQLW102 LVMEFCGAGS112 ITDLVKNTKG 122 NTLKEDWIAY132 ISREILRGLA142 HLHIHHVIHR152 DIKGQNVLLT162 ENAEVKLVDF 172 GNTFIGTPYW194 MAPEVIACDE204 NPDATYDYRS214 DLWSCGITAI224 EMAEGAPPLC 234 DMHPMRALFL244 IPRNPPPRLK254 SKKWSKKFFS264 FIEGCLVKNY274 MQRPSTEQLL 284 KHPFIRDQPN294 ERQVRIQLKD304 HIDRT
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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 .5DF or .5DF2 or .5DF3 or :35DF;style chemicals stick;color identity;select .A:31 or .A:32 or .A:36 or .A:39 or .A:52 or .A:54 or .A:73 or .A:83 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:112 or .A:115 or .A:157 or .A:158 or .A:160 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL31
3.167
GLY32
4.100
TYR36
2.785
VAL39
3.321
ALA52
2.812
LYS54
3.128
LEU73
4.988
ALA83
3.860
MET105
2.921
GLU106
1.958
PHE107
2.901
|
|||||
| Ligand Name: 4-[5-(4-Chlorophenyl)-1,3-Oxazol-2-Yl]benzamide | Ligand Info | |||||
| Structure Description | MAP4K4 in complex with inhibitor | PDB:4ZP5 | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [10] |
| PDB Sequence |
DLSSLRDPAG
23 IFELVEVVGN33 GTYGQVYKGR43 HVKTGQLAAI53 KVMDVTEDEE63 EEIKLEINML 73 KKYSHHRNIA83 TYYGAFIKKS93 PPGHDDQLWL103 VMEFCGAGSI113 TDLVKNTKGN 123 TLKEDWIAYI133 SREILRGLAH143 LHIHHVIHRD153 IKGQNVLLTE163 NAEVKLVDFG 173 NTFIGTPYWM195 APEVIACDEN205 PDATYDYRSD215 LWSCGITAIE225 MAEGAPPLCD 235 MHPMRALFLI245 PRNPPPRLKS255 KKWSKKFFSF265 IEGCLVKNYM275 QRPSTEQLLK 285 HPFIRDQPNE295 RQVRIQLKDH305 IDRT
|
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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 .4QG or .4QG2 or .4QG3 or :34QG;style chemicals stick;color identity;select .A:31 or .A:32 or .A:36 or .A:39 or .A:52 or .A:54 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:112 or .A:115 or .A:160 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures | ||||
| REF 2 | Discovery of selective 4-Amino-pyridopyrimidine inhibitors of MAP4K4 using fragment-based lead identification and optimization. J Med Chem. 2014 Apr 24;57(8):3484-93. | ||||
| REF 3 | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors. Bioorg Med Chem Lett. 2014 Sep 15;24(18):4546-4552. | ||||
| REF 4 | Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures | ||||
| REF 5 | Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1). ACS Med Chem Lett. 2019 Jul 24;10(9):1260-1265. | ||||
| REF 6 | Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis. ACS Med Chem Lett. 2015 Jun 29;6(8):913-8. | ||||
| REF 7 | Neuritogenic militarinone-inspired 4-hydroxypyridones target the stress pathway kinase MAP4K4. Angew Chem Int Ed Engl. 2015 Oct 12;54(42):12398-403. | ||||
| REF 8 | MAP4K4 in complex with inhibitor | ||||
| REF 9 | Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment. ACS Med Chem Lett. 2015 Oct 6;6(11):1128-33. | ||||
| REF 10 | Structure of MAP4K4 complex | ||||
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