Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T00749 | Target Info | |||
| Target Name | MEK kinase kinase 1 (MAP4K1) | ||||
| Synonyms | Mitogen-activated protein kinase kinase kinase kinase 1; MEKKK 1; MAPK/ERK kinase kinase kinase 1; Hematopoietic progenitor kinase; HPK1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MAP4K1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Sunitinib | Ligand Info | |||||
| Structure Description | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with sunitinib in the inactive state. | PDB:6NG0 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [1] |
| PDB Sequence |
PDIFNRDPRD
15 HYDLLQRLGG25 GEVFKARDKV38 SGDLVALKMV48 KMEPDDDVST58 LQKEILILKT 68 CRHANIVAYH78 GSYLWLQKLW88 ICMEFCGAGS98 LQDIYQVTGS108 LSELQISYVC 118 REVLQGLAYL128 HSQKKIHRDI138 KGANILINDA148 GEVRLADFGI158 SALARRLEFI 173 GTPYWMAPEV183 AAVALKGGYN193 ELCDIWSLGI203 TAIELAELQP213 PLFDVHPLRV 223 LFLMTKSGYQ233 PPRLKEKGKW243 SAAFHNFIKV253 TLTKSPKKRP263 SATKMLSHQL 273 VSQPGLNRGL283 ILDLLDKLKN293 PGKGPSIGD
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of diphosphorylated HPK1 kinase domain in complex with sunitinib in the active state. | PDB:6NFZ | ||||
| Method | X-ray diffraction | Resolution | 2.97 Å | Mutation | No | [1] |
| PDB Sequence |
DIFNRDPRDH
16 YDLLQRLGTY28 GEVFKARDKV38 SGDLVALKMV48 TLQKEILILK67 TCRHANIVAY 77 HGSYLWICME92 FCGAGSLQDI102 YQVTGSLSEL112 QISYVCREVL122 QGLAYLHSQK 132 KIHRDIKGAN142 ILINDAGEVR152 LADFGISAQI162 GALARRLFIG174 TPYWMAPEVA 184 AVALKGGYNE194 LCDIWSLGIT204 AIELAELQPP214 LFDVHPLRVL224 FLMTKSGYQP 234 PRLKEKGKWS244 AAFHNFIKVT254 LTKSPKKRPS264 ATKMLSHQLV274 SQPGLNRGLI 284 LDLLDKLK
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| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Crystal structure of diphosphorylated HPK1 kinase domain in complex with sunitinib in the active state. | PDB:6NFZ | ||||
| Method | X-ray diffraction | Resolution | 2.97 Å | Mutation | No | [1] |
| PDB Sequence |
DIFNRDPRDH
16 YDLLQRLGTY28 GEVFKARDKV38 SGDLVALKMV48 TLQKEILILK67 TCRHANIVAY 77 HGSYLWICME92 FCGAGSLQDI102 YQVTGSLSEL112 QISYVCREVL122 QGLAYLHSQK 132 KIHRDIKGAN142 ILINDAGEVR152 LADFGISAQI162 GALARRLFIG174 TPYWMAPEVA 184 AVALKGGYNE194 LCDIWSLGIT204 AIELAELQPP214 LFDVHPLRVL224 FLMTKSGYQP 234 PRLKEKGKWS244 AAFHNFIKVT254 LTKSPKKRPS264 ATKMLSHQLV274 SQPGLNRGLI 284 LDLLDKLK
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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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:161 or .A:162 or .A:163 or .A:164 or .A:166 or .A:167 or .A:168; 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 HPK1 in complex with ATP analogue (AMPPNP) | PDB:6CQD | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [2] |
| PDB Sequence |
DVVDPDIFNR
11 DPRDHYDLLQ21 RLGGGTYGEV31 FKARDKVSGD41 LVALKMVDDD55 VSTLQKEILI 65 LKTCRHANIV75 AYHGSYLWLQ85 KLWICMEFCG95 AGSLQDIYQV105 TGSLSELQIS 115 YVCREVLQGL125 AYLHSQKKIH135 RDIKGANILI145 NDAGEVRLAD155 FGISAQIGAE 165 LARRLEFIGT175 PYWMAPEVAA185 VALKGGYNEL195 CDIWSLGITA205 IELAELQPPL 215 FDVHPLRVLF225 LMTKSGYQPP235 RLKEKGKWSA245 AFHNFIKVTL255 TKSPKKRPSA 265 TKMLSHQLVS275 QPGLNRGLIL285 DLLDKLKNG
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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:23 or .A:24 or .A:25 or .A:26 or .A:27 or .A:29 or .A:31 or .A:44 or .A:46 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:97 or .A:98 or .A:101 or .A:137 or .A:141 or .A:142 or .A:144 or .A:155; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU23
3.405
GLY24
4.268
GLY25
3.750
GLY26
3.147
THR27
4.857
GLY29
3.850
VAL31
3.492
ALA44
3.423
LYS46
3.222
VAL75
3.976
MET91
3.469
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| Ligand Name: (S)-5-((4-((2-Hydroxy-1-phenylethyl)amino)-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl)amino)-3,3-dimethylisobenzofuran-1(3H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4-{[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}-5-(1,3,4-OXADIAZOL-2-YL)PYRIMIDIN-2-YL]AMINO}-3,3-DIMETHYL-2-BENZOFURAN-1(3H)-ONE | PDB:7KAC | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [3] |
| PDB Sequence |
DIFNRDPRDH
16 YDLLQRLGGG26 TYGEVFKARD36 KVSGDLVALK46 MVKMEPDDDV56 STLQKEILIL 66 KTCRHANIVA76 YHGSYLWLQK86 LWICMEFCGA96 GSLQDIYQVT106 GSLSELQISY 116 VCREVLQGLA126 YLHSQKKIHR136 DIKGANILIN146 DAGEVRLADF156 FIGTPYWMAP 181 EVAAVALKGG191 YNELCDIWSL201 GITAIELAEL211 QPPLFDVHPD221 RVLELMTKSG 231 YQPPRLKEKG241 KWSAAFHNFI251 KVTLTKSPKK261 RPSATKMLSH271 QLVSQPGLNR 281 GLILDLLDKL291 KNPGKGPSIG301 DIE
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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 .W9D or .W9D2 or .W9D3 or :3W9D;style chemicals stick;color identity;select .A:23 or .A:24 or .A:25 or .A:28 or .A:31 or .A:44 or .A:46 or .A:75 or .A:76 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:101 or .A:141 or .A:142 or .A:144 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU23
2.197
GLY24
2.375
GLY25
3.231
TYR28
2.533
VAL31
2.289
ALA44
2.785
LYS46
2.362
VAL75
2.225
ALA76
4.888
MET91
2.691
GLU92
1.971
PHE93
2.491
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| Ligand Name: 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745 | PDB:7SIU | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [4] |
| PDB Sequence |
NLYFQDPDIF
9 NRDPRDHYDL19 LQRLGGGTYG29 EVFKARDKVS39 GDLVALKMVK49 MEPDDDVSTL 59 QKEILILKTC69 RHANIVAYHG79 SYLWLQKLWI89 CMEFCGAGSL99 QDIYQVTGSL 109 SELQISYVCR119 EVLQGLAYLH129 SQKKIHRDIK139 GANILINDAG149 EVRLADFGIS 159 AQIGATLARR169 LSFIGTPYWM179 APEVAAVALK189 GGYNELCDIW199 SLGITAIELA 209 ELQPPLFDVH219 PLRVLFLMTK229 SGYQPPRLKE239 KGKWSAAFHN249 FIKVTLTASP 259 AARPSATKML269 SHQLVSQPGL279 NRGLILDLLD289 KLKNP
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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 .9ID or .9ID2 or .9ID3 or :39ID;style chemicals stick;color identity;select .A:23 or .A:28 or .A:31 or .A:44 or .A:46 or .A:66 or .A:74 or .A:75 or .A:76 or .A:77 or .A:89 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:101 or .A:144 or .A:154 or .A:155 or .A:156 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU23
3.381
TYR28
3.645
VAL31
3.832
ALA44
3.468
LYS46
2.747
LEU66
3.666
ILE74
4.884
VAL75
3.360
ALA76
4.956
TYR77
4.278
ILE89
4.547
MET91
3.508
GLU92
2.875
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| Ligand Name: N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine | Ligand Info | |||||
| Structure Description | Crystal structure of HPK1 in complex with GNE1858 | PDB:7R9N | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [5] |
| PDB Sequence |
VVDPDIFNRD
12 PRDHYDLLQR22 LGGGTYGEVF32 KARDKVSGDL42 VALKMVKMEP52 DDDVSTLQKE 62 ILILKTCRHA72 NIVAYHGSYL82 WLQKLWICME92 FCGAGSLQDI102 YQVTGSLSEL 112 QISYVCREVL122 QGLAYLHSQK132 KIHRDIKGAN142 ILINDAGEVR152 LADFGISAQI 162 GAELARRLEF172 IGTPYWMAPE182 VAAVALKGGY192 NELCDIWSLG202 ITAIELAELQ 212 PPLFDVHPLR222 VLFLMTKSGY232 QPPRLKEKGK242 WSAAFHNFIK252 VTLTKSPKKR 262 PSATKMLSHQ272 LVSQPGLNRG282 LILDLLDKLK292 N
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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 .F97 or .F972 or .F973 or :3F97;style chemicals stick;color identity;select .A:23 or .A:24 or .A:25 or .A:28 or .A:31 or .A:44 or .A:46 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:101 or .A:144 or .A:154 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of HPK1 in complex with compound 17 | PDB:7R9T | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
VVDPDIFNRD
12 PRDHYDLLQR22 LGGGTYGEVF32 KARDKVSGDL42 VALKMVKMEP52 DDDVSTLQKE 62 ILILKTCRHA72 NIVAYHGSYL82 WLQKLWICME92 FCGAGSLQDI102 YQVTGSLSEL 112 QISYVCREVL122 QGLAYLHSQK132 KIHRDIKGAN142 ILINDAGEVR152 LADFGISAQI 162 GAELARRLEF172 IGTPYWMAPE182 VAAVALKGGY192 NELCDIWSLG202 ITAIELAELQ 212 PPLFDVHPLR222 VLFLMTKSGY232 QPPRLKEKGK242 WSAAFHNFIK252 VTLTKSPKKR 262 PSATKMLSHQ272 LVSQPGLNRG282 LILDLLDKLK292 N
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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 .2TR or .2TR2 or .2TR3 or :32TR;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:28 or .A:31 or .A:44 or .A:46 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:101 or .A:144 or .A:154 or .A:155; 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-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridine]-5'-yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of HPK1 in complex with compound 14 | PDB:7R9P | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [5] |
| PDB Sequence |
DPDIFNRDPR
14 DHYDLLQRLG24 GGTYGEVFKA34 RDKVSGDLVA44 LKMVKMDDVS57 TLQKEILILK 67 TCRHANIVAY77 HGSYLWLQKL87 WICMEFCGAG97 SLQDIYQVTG107 SLSELQISYV 117 CREVLQGLAY127 LHSQKKIHRD137 IKGANILIND147 AGEVRLADFG157 ISAQIGAELA 167 RRLEFIGTPY177 WMAPEVAAVA187 LKGGYNELCD197 IWSLGITAIE207 LAELQPPLFD 217 VHPLRVLFLM227 TKSGYQPPRL237 KEKGKWSAAF247 HNFIKVTLTK257 SPKKRPSATK 267 MLSHQLVSQP277 GLNRGLILDL287 LDKLKNG
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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 .2WI or .2WI2 or .2WI3 or :32WI;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:28 or .A:31 or .A:44 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:101 or .A:144 or .A:154 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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| Ligand Name: 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of HPK1 in complex with compound 2 | PDB:7R9L | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [5] |
| PDB Sequence |
DIFNRDPRDH
16 YDLLQRLGGG26 TYGEVFKARD36 KVSGDLVALK46 MVKMEPDDDV56 STLQKEILIL 66 KTCRHANIVA76 YHGSYLWLQK86 LWICMEFCGA96 GSLQDIYQVT106 GSLSELQISY 116 VCREVLQGLA126 YLHSQKKIHR136 DIKGANILIN146 DAGEVRLADF156 GISAQIARRL 170 IGTPYWMAPE182 VAAVALKGGY192 NELCDIWSLG202 ITAIELAELQ212 PPLFDVHPLR 222 VLFLMTKSGY232 QPPRLKEKGK242 WSAAFHNFIK252 VTLTKSPKKR262 PSATKMLSHQ 272 LVSQPGLNRG282 LILDLLDKLK292 NG
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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 .2YE or .2YE2 or .2YE3 or :32YE;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:31 or .A:44 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:101 or .A:144; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Hpk1-IN-3 | Ligand Info | |||||
| Structure Description | HPK1 IN COMPLEX WITH COMPOUND 1 | PDB:7M0M | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [6] |
| PDB Sequence |
DVVDPDIFNR
11 DPRDHYDLLQ21 RLGGGTYGEV31 FKARDKVSGD41 LVALKMVKME51 PDDDVSTLQK 61 EILILKTCRH71 ANIVAYHGSY81 LWLQKLWICM91 EFCGAGSLQD101 IYQVTGSLSE 111 LQISYVCREV121 LQGLAYLHSQ131 KKIHRDIKGA141 NILINDAGEV151 RLADFGISAQ 161 IGAELARRLE171 FIGTPYWMAP181 EVAAVALKGG191 YNELCDIWSL201 GITAIELAEL 211 QPPLFDVHPL221 RVLFLMTKSG231 YQPPRLKEKG241 KWSAAFHNFI251 KVTLTKSPKK 261 RPSATKMLSH271 QLVSQPGLNR281 GLILDLLDKL291 KNP
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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 .YK1 or .YK12 or .YK13 or :3YK1;style chemicals stick;color identity;select .A:23 or .A:24 or .A:25 or .A:26 or .A:31 or .A:44 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:101 or .A:141 or .A:142 or .A:144 or .A:154 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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| Ligand Name: 4-(2-Bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide | Ligand Info | |||||
| Structure Description | HPK1 IN COMPLEX WITH COMPOUND 1 | PDB:7M0L | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [6] |
| PDB Sequence |
PDIFNRDPRD
15 HYDLLQRLGG25 GTYGEVFKAR35 DKVSGDLVAL45 KMVKMEPDDD55 VSTLQKEILI 65 LKTCRHANIV75 AYHGSYLWLQ85 KLWICMEFCG95 AGSLQDIYQV105 TGSLSELQIS 115 YVCREVLQGL125 AYLHSQKKIH135 RDIKGANILI145 NDAGEVRLAD155 FGISAQIGAE 165 LARRLEFIGT175 PYWMAPEVAA185 VALKGGYNEL195 CDIWSLGITA205 IELAELQPPL 215 FDVHPLRVLF225 LMTKSGYQPP235 RLKEKGKWSA245 AFHNFIKVTL255 TKSPKKRPSA 265 TKMLSHQLVS275 QPGLNRGLIL285 DLLDKLKNP
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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 .YK4 or .YK42 or .YK43 or :3YK4;style chemicals stick;color identity;select .A:23 or .A:24 or .A:25 or .A:28 or .A:31 or .A:44 or .A:46 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:101 or .A:144 or .A:154 or .A:156; 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-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine | Ligand Info | |||||
| Structure Description | HPK1 IN COMPLEX WITH COMPOUND 18 | PDB:7L25 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [7] |
| PDB Sequence |
DIFNRDPRDH
16 YDLLQRLGGG26 TYGEVFKARD36 KVSGDLVALK46 MVKMEPDDDV56 STLQKEILIL 66 KTCRHANIVA76 YHGSYLWLQK86 LWICMEFCGA96 GSLQDIYQVT106 GSLSELQISY 116 VCREVLQGLA126 YLHSQKKIHR136 DIKGANILIN146 DAGEVRLADF156 GISAQIGATL 166 ARRLAFIGTP176 YWMAPEVAAV186 ALKGCYNELC196 DIWSLGITAI206 ELAELQPPLF 216 DVHPLRVLFL226 MTKSGYQPPR236 LKEKGKWSAA246 FHNFIKVTLT256 KSPKKRPSAT 266 KMLSHQLVSQ276 PGLNRGLILD286 LLDKLKNP
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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 .XHS or .XHS2 or .XHS3 or :3XHS;style chemicals stick;color identity;select .A:23 or .A:28 or .A:31 or .A:44 or .A:46 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:97 or .A:98 or .A:101 or .A:141 or .A:142 or .A:144 or .A:154; 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-Anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide | Ligand Info | |||||
| Structure Description | HPK1 IN COMPLEX WITH COMPOUND 1 | PDB:7M0K | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [6] |
| PDB Sequence |
PDIFNRDPRD
15 HYDLLQRLGG25 GTYGEVFKAR35 DKVSGDLVAL45 KMVKMEPDDD55 VSTLQKEILI 65 LKTCRHANIV75 AYHGSYLWLQ85 KLWICMEFCG95 AGSLQDIYQV105 TGSLSELQIS 115 YVCREVLQGL125 AYLHSQKKIH135 RDIKGANILI145 NDAGEVRLAD155 FGISAQIGAE 165 LARRLEFIGT175 PYWMAPEVAA185 VALKGGYNEL195 CDIWSLGITA205 IELAELQPPL 215 FDVHPLRVLF225 LMTKSGYQPP235 RLKEKGKWSA245 AFHNFIKVTL255 TKSPKKRPSA 265 TKMLSHQLVS275 QPGLNRGLIL285 DLLDKLKNP
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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 .YK7 or .YK72 or .YK73 or :3YK7;style chemicals stick;color identity;select .A:23 or .A:24 or .A:25 or .A:28 or .A:31 or .A:44 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:101 or .A:144 or .A:154 or .A:156; 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-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine | Ligand Info | |||||
| Structure Description | HPK1 IN COMPLEX WITH COMPOUND 11 | PDB:7L24 | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | Yes | [7] |
| PDB Sequence |
DIFNRDPRDH
16 YDLLQRLGGG26 TYGEVFKARD36 KVSGDLVALK46 MVKMEPDDDV56 STLQKEILIL 66 KTCRHANIVA76 YHGSYLWLQK86 LWICMEFCGA96 GSLQDIYQVT106 GSLSELQISY 116 VCREVLQGLA126 YLHSQKKIHR136 DIKGANILIN146 DAGEVRLADF156 GISAQIGATL 166 ARRLAPYWMA180 PEVAAVALKG190 CYNELCDIWS200 LGITAIELAE210 LQPPLFDVHP 220 LRVLFLMTKS230 GYQPPRLKEK240 GKWSAAFHNF250 IKVTLTKSPK260 KRPSATKMLS 270 HQLVSQPGLN280 RGLILDLLDK290 LKN
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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 .XHV or .XHV2 or .XHV3 or :3XHV;style chemicals stick;color identity;select .A:23 or .A:31 or .A:44 or .A:46 or .A:75 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:101 or .A:141 or .A:142 or .A:144 or .A:154 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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| Ligand Name: 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile | Ligand Info | |||||
| Structure Description | HPK1 IN COMPLEX WITH COMPOUND 38 | PDB:7L26 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [7] |
| PDB Sequence |
IFNRDPRDHY
17 DLLQRLGGEV31 FKARDKVSGD41 LVALKMVKME51 PDDDVSTLQK61 EILILKTCRH 71 ANIVAYHGSY81 LWLQKLWICM91 EFCGAGSLQD101 IYQVTGSLSE111 LQISYVCREV 121 LQGLAYLHSQ131 KKIHRDIKGA141 NILINDAGEV151 RLADFAQIGA164 TLARRLAFIG 174 TPYWMAPEVA184 AVALKGCYNE194 LCDIWSLGIT204 AIELAELQPP214 LFDVHPLRVL 224 FLMTKSGYQP234 PRLKEKGKWS244 AAFHNFIKVT254 LTKSPKKRPS264 ATKMLSHQLV 274 SQPGLNRGLI284 LDLLDKLKNP294
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation. J Biol Chem. 2019 Jun 7;294(23):9029-9036. | ||||
| REF 2 | Hematopoietic Progenitor Kinase-1 Structure in a Domain-Swapped Dimer. Structure. 2019 Jan 2;27(1):125-133.e4. | ||||
| REF 3 | Using yeast surface display to engineer a soluble and crystallizable construct of hematopoietic progenitor kinase 1 (HPK1). Acta Crystallogr F Struct Biol Commun. 2021 Jan 1;77(Pt 1):22-28. | ||||
| REF 4 | The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy. ACS Chem Biol. 2022 Mar 18;17(3):556-566. | ||||
| REF 5 | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). ACS Med Chem Lett. 2021 Dec 8;13(1):84-91. | ||||
| REF 6 | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds. ACS Med Chem Lett. 2021 Mar 19;12(4):653-661. | ||||
| REF 7 | Identification of Potent Reverse Indazole Inhibitors for HPK1. ACS Med Chem Lett. 2021 Mar 1;12(3):459-466. | ||||
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