Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T87166 | Target Info | |||
| Target Name | Glucokinase (GCK) | ||||
| Synonyms | Hexokinase type IV; Hexokinase D; HK4; HK IV | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | GCK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: PF-04937319 | Ligand Info | |||||
| Structure Description | Glucokinase in complex with activator and glucose | PDB:3S41 | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [1] |
| PDB Sequence |
ENLYFQGMKK
13 EKVEQILAEF23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR 63 STPEGSEVGD73 FLSLDLGGTN83 FRVMLVKVGS100 VKTKHQMYSI110 PEDAMTGTAE 120 MLFDYISECI130 SDFLDKHQMK140 HKKLPLGFTF150 SFPVRHEDID160 KGILLNWTKG 170 FKASGAEGNN180 VVGLLRDAIK190 RRGDFEMDVV200 AMVNDTVATM210 ISCYYEDHQC 220 EVGMIVGTGC230 NACYMEEMQN240 VELVEGDEGR250 MCVNTEWGAF260 GDSGELDEFL 270 LEYDRLVDES280 SANPGQQLYE290 KLIGGKYMGE300 LVRLVLLRLV310 DENLLFHGEA 320 SEQLRTRGAF330 ETRFVSQVES340 DTGDRKQIYN350 ILSTLGLRPS360 TTDCDIVRRA 370 CESVSTRAAH380 MCSAGLAGVI390 NRMRESRSED400 VMRITVGVDG410 SVYKLHPSFK 420 ERFHASVRRL430 TPSCEITFIE440 SEEGSGRGAA450 LVSAVACK
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PF-04991532 | Ligand Info | |||||
| Structure Description | Glucokinase in complex with glucose and activator | PDB:3VF6 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [2] |
| PDB Sequence |
HHENLYFQGM
11 KKEKVEQILA21 EFQLQEEDLK31 KVMRRMQKEM41 DRGLRLETHE51 EASVKMLPTY 61 VRSTPEGSEV71 GDFLSLDLGG81 TNFRVMLVKV91 GESVKTKHQM107 YSIPEDAMTG 117 TAEMLFDYIS127 ECISDFLDKH137 QMKHKKLPLG147 FTFSFPVRHE157 DIDKGILLNW 167 TKGFKASGAE177 GNNVVGLLRD187 AIKRRGDFEM197 DVVAMVNDTV207 ATMISCYYED 217 HQCEVGMIVG227 TGCNACYMEE237 MQNVELVEGD247 EGRMCVNTEW257 GAFGDSGELD 267 EFLLEYDRLV277 DESSANPGQQ287 LYEKLIGGKY297 MGELVRLVLL307 RLVDENLLFH 317 GEASEQLRTR327 GAFETRFVSQ337 VESDTGDRKQ347 IYNILSTLGL357 RPSTTDCDIV 367 RRACESVSTR377 AAHMCSAGLA387 GVINRMRESR397 SEDVMRITVG407 VDGSVYKLHP 417 SFKERFHASV427 RRLTPSCEIT437 FIESEEGSGR447 GAALVSAVAC457 K |
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| Ligand Name: Piragliatin | Ligand Info | |||||
| Structure Description | Human Glucokinase in complex with a nanomolar activator. | PDB:4NO7 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
NLYFQGMKKE
14 KVEQILAEFQ24 LQEEDLKKVM34 RRMQKEMDRG44 LRLETHEEAS54 VKMLPTYVRS 64 TPEGSEVGDF74 LSLDLGGTNF84 RVMLVKVSVK102 TKHQMYSIPE112 DAMTGTAEML 122 FDYISECISD132 FLDKHQMKHK142 KLPLGFTFSF152 PVRHEDIDKG162 ILLNWTKGFK 172 ASGAEGNNVV182 GLLRDAIKRR192 GDFEMDVVAM202 VNDTVATMIS212 CYYEDHQCEV 222 GMIVGTGCNA232 CYMEEMQNVE242 LVEGDEGRMC252 VNTEWGAFGD262 SGELDEFLLE 272 YDRLVDESSA282 NPGQQLYEKL292 IGGKYMGELV302 RLVLLRLVDE312 NLLFHGEASE 322 QLRTRGAFET332 RFVSQVESDT342 GDRKQIYNIL352 STLGLRPSTT362 DCDIVRRACE 372 SVSTRAAHMC382 SAGLAGVINR392 MRESRSEDVM402 RITVGVDGSV412 YKLHPSFKER 422 FHASVRRLTP432 SCEITFIESE442 EGSGRGAALV452 SAVACK
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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 .2N8 or .2N82 or .2N83 or :32N8;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR61
3.212
VAL62
3.564
ARG63
2.893
SER64
4.097
THR65
3.548
PRO66
4.394
GLU67
3.618
GLY68
3.238
SER69
4.257
ILE159
3.746
MET210
3.607
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Catalytic complex of Human Glucokinase | PDB:3FGU | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [3] |
| PDB Sequence |
NLYFQGMKKE
14 KVEQILAEFQ24 LQEEDLKKVM34 RRMQKEMDRG44 LRLETHEEAS54 VKMLPTYVRS 64 TPSEVGDFLS76 LDLGGTNFRV86 MLVKVGEGQW99 SVKTKHQMYS109 IPEDAMTGTA 119 EMLFDYISEC129 ISDFLDKHQM139 KKLPLGFTFS151 FPVRHEDIDK161 GILLNWTKGF 171 KASGAEGNNV181 VGLLRDAIKR191 RGDFEMDVVA201 MVNDTVATMI211 SCYYEDHQCE 221 VGMIVGTGCN231 ACYMEEMQNV241 ELVEGDEGRM251 CVNTEWGAFG261 DSGELDEFLL 271 EYDRLVDESS281 ANPGQQLYEK291 LIGGKYMGEL301 VRLVLLRLVD311 ENLLFHGEAS 321 EQLRTRGAFE331 TRFVSQVESD341 TGDRKQIYNI351 LSTLGLRPST361 TDCDIVRRAC 371 ESVSTRAAHM381 CSAGLAGVIN391 RMRESRSEDV401 MRITVGVDGS411 VYKLHPSFKE 421 RFHASVRRLT431 PSCEITFIES441 EEGSGRGAAL451 VSAVACK
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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:80 or .A:81 or .A:85 or .A:151 or .A:169 or .A:205 or .A:225 or .A:227 or .A:228 or .A:229 or .A:230 or .A:295 or .A:296 or .A:332 or .A:333 or .A:336 or .A:410 or .A:411 or .A:412 or .A:415 or .A:416; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY80
3.981
GLY81
4.078
ARG85
4.482
SER151
4.465
LYS169
3.024
ASP205
3.475
ILE225
2.421
GLY227
3.649
THR228
2.767
GLY229
2.270
CYS230
4.787
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Beta-D-Glucose | Ligand Info | |||||
| Structure Description | Catalytic complex of Human Glucokinase | PDB:3FGU | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [3] |
| PDB Sequence |
NLYFQGMKKE
14 KVEQILAEFQ24 LQEEDLKKVM34 RRMQKEMDRG44 LRLETHEEAS54 VKMLPTYVRS 64 TPSEVGDFLS76 LDLGGTNFRV86 MLVKVGEGQW99 SVKTKHQMYS109 IPEDAMTGTA 119 EMLFDYISEC129 ISDFLDKHQM139 KKLPLGFTFS151 FPVRHEDIDK161 GILLNWTKGF 171 KASGAEGNNV181 VGLLRDAIKR191 RGDFEMDVVA201 MVNDTVATMI211 SCYYEDHQCE 221 VGMIVGTGCN231 ACYMEEMQNV241 ELVEGDEGRM251 CVNTEWGAFG261 DSGELDEFLL 271 EYDRLVDESS281 ANPGQQLYEK291 LIGGKYMGEL301 VRLVLLRLVD311 ENLLFHGEAS 321 EQLRTRGAFE331 TRFVSQVESD341 TGDRKQIYNI351 LSTLGLRPST361 TDCDIVRRAC 371 ESVSTRAAHM381 CSAGLAGVIN391 RMRESRSEDV401 MRITVGVDGS411 VYKLHPSFKE 421 RFHASVRRLT431 PSCEITFIES441 EEGSGRGAAL451 VSAVACK
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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 .BGC or .BGC2 or .BGC3 or :3BGC;style chemicals stick;color identity;select .A:151 or .A:152 or .A:153 or .A:168 or .A:169 or .A:204 or .A:205 or .A:206 or .A:225 or .A:229 or .A:230 or .A:231 or .A:254 or .A:256 or .A:287 or .A:290; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | The structure of human glucokinase E339K mutation | PDB:3QIC | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
YFQGMKKEKV
16 EQILAEFQLQ26 EEDLKKVMRR36 MQKEMDRGLR46 LETHEEASVK56 MLPTYVRSTP 66 EGSEVGDFLS76 LDLGGTNFRV86 MLVKVGEGEE96 GQWSVKTKHQ106 MYSIPEDAMT 116 GTAEMLFDYI126 SECISDFLDK136 HQMKHKKLPL146 GFTFSFPVRH156 EDIDKGILLN 166 WTKGFKASGA176 EGNNVVGLLR186 DAIKRRGDFE196 MDVVAMVNDT206 VATMISCYYE 216 DHQCEVGMIV226 GTGCNACYME236 EMQNVELVEG246 DEGRMCVNTE256 WGAFGDSGEL 266 DEFLLEYDRL276 VDESSANPGQ286 QLYEKLIGGK296 YMGELVRLVL306 LRLVDENLLF 316 HGEASEQLRT326 RGAFETRFVS336 QVKSDTGDRK346 QIYNILSTLG356 LRPSTTDCDI 366 VRRACESVST376 RAAHMCSAGL386 AGVINRMRES396 RSEDVMRITV406 GVDGVYKLHP 417 SFKERFHASV427 RRLTPSCEIT437 FIESEEGSGR447 GAALVSAVAC457 KK |
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:81 or .A:82 or .A:226 or .A:227 or .A:228 or .A:229 or .A:409 or .A:410 or .A:412 or .A:413 or .A:414 or .A:415 or .A:416; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND DIETHYL ({2-[3-(4-METHANESULFONYLPHENO XY)-5-{[(2S)-1-METHOXYPROPAN-2-YL]OXY}BENZAMIDO]-1,3-THIAZ OL-4-YL}METHYL)PHOSPHONATE | PDB:7T78 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
LTLVEQILAE
22 FQLQEEDLKK32 VMRRMQKEMD42 RGLRLETHEE52 ASVKMLPTYV62 RSTPEGSEVG 72 DFLSLDLGGT82 NFRVMLVKVG92 QWSVKTKHQM107 YSIPEDAMTG117 TAEMLFDYIS 127 ECISDFLDKH137 QMKHKKLPLG147 FTFSFPVRHE157 DIDKGILLNW167 TKGFKASGAE 177 GNNVVGLLRD187 AIKRRGDFEM197 DVVAMVNDTV207 ATMISCYYED217 HQCEVGMIVG 227 TGCNACYMEE237 MQNVELVEGD247 EGRMCVNTEW257 GAFGDSGELD267 EFLLEYDRLV 277 DESSANPGQQ287 LYEKLIGGKY297 MGELVRLVLL307 RLVDENLLFH317 GEASEQLRTR 327 GAFETRFVSQ337 VESDTGDRKQ347 IYNILSTLGL357 RPSTTDCDIV367 RRACESVSTR 377 AAHMCSAGLA387 GVINRMRESR397 SVMRITVGVD409 GSVYKLHPSF419 KERFHASVRR 429 LTPSCEITFI439 ESEEGSGRGA449 ALVSAVACKK459 A
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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 .G2T or .G2T2 or .G2T3 or :3G2T;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:91 or .A:99 or .A:101 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:220 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456 or .A:459; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR61
3.084
VAL62
3.571
ARG63
2.953
SER64
3.482
THR65
3.189
PRO66
4.900
GLU67
3.902
GLY68
3.134
SER69
3.113
VAL91
4.188
TRP99
3.634
VAL101
4.798
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| Ligand Name: diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND AKA DIETHYL {[3-(3-{[5-(AZETIDINE-1-CARBON YL)PYRAZIN-2-YL]OXY}-5-(PROPAN-2-YLOXY)BENZAMIDO)-1H- PYRAZOL-1-YL]METHYL}PHOSPHONATE | PDB:7T79 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGNFR85 VMLVKVGEQW99 SVKTKHQMYS109 IPEDAMTGTA119 EMLFDYISEC 129 ISDFLDKHQM139 KHKKLPLGFT149 FSFPVRHEDI159 DKGILLNWTK169 GFKASGAEGN 179 NVVGLLRDAI189 KRRGDFEMDV199 VAMVNDTVAT209 MISCYYEDHQ219 CEVGMIVGTG 229 CNACYMEEMQ239 NVELVEGDEG249 RMCVNTEWGA259 FGDSGELDEF269 LLEYDRLVDE 279 SSANPGQQLY289 EKLIGGKYMG299 ELVRLVLLRL309 VDENLLFHGE319 ASEQLRTRGA 329 FETRFVSQVE339 SDTGDRKQIY349 NILSTLGLRP359 STTDCDIVRR369 ACESVSTRAA 379 HMCSAGLAGV389 INRMRESRSE399 DVMRITVGVD409 GSVYKLHPSF419 KERFHASVRR 429 LTPSCEITFI439 ESEEGSGRGA449 ALVSAVACKK459 ACMLG
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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 .G1S or .G1S2 or .G1S3 or :3G1S;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:91 or .A:99 or .A:100 or .A:101 or .A:158 or .A:159 or .A:210 or .A:211 or .A:212 or .A:214 or .A:215 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:454 or .A:455 or .A:456 or .A:457 or .A:459 or .A:460; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR61
2.283
VAL62
3.216
ARG63
1.990
SER64
2.645
THR65
2.756
PRO66
3.419
GLU67
4.563
GLY68
3.120
SER69
2.788
GLU70
4.398
VAL91
2.707
TRP99
2.713
SER100
4.657
VAL101
2.951
ASP158
4.645
ILE159
3.507
MET210
3.054
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| Ligand Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol | Ligand Info | |||||
| Structure Description | Human pancreatic glucokinase in complex with glucose and activator showing a mobile flap | PDB:3F9M | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
ENLYFQGMKK
13 EKVEQILAEF23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR 63 STPEGSEVGD73 FLSLDLGGTN83 FRVMLVKVGE93 QWSVKTKHQM107 YSIPEDAMTG 117 TAEMLFDYIS127 ECISDFLDKH137 QMKHKKLPLG147 FTFSFPVRHE157 DIDKGILLNW 167 TKGFKASGAE177 GNNVVGLLRD187 AIKRRGDFEM197 DVVAMVNDTV207 ATMISCYYED 217 HQCEVGMIVG227 TGCNACYMEE237 MQNVELVEGD247 EGRMCVNTEW257 GAFGDSGELD 267 EFLLEYDRLV277 DESSANPGQQ287 LYEKLIGGKY297 MGELVRLVLL307 RLVDENLLFH 317 GEASEQLRTR327 GAFETRFVSQ337 VESDTGDRKQ347 IYNILSTLGL357 RPSTTDCDIV 367 RRACESVSTR377 AAHMCSAGLA387 GVINRMRESR397 SEDVMRITVG407 VDGSVYKLHP 417 SFKERFHASV427 RRLTPSCEIT437 FIESEEGSGR447 GAALVSAVAC457 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 .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .A:80 or .A:151 or .A:152 or .A:153 or .A:168 or .A:169 or .A:204 or .A:205 or .A:206 or .A:225 or .A:229 or .A:230 or .A:231 or .A:254 or .A:256 or .A:258 or .A:287 or .A:290; 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: 2-Amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-YL)sulfanyl]-N-(1,3-thiazol-2-YL)benzamide | Ligand Info | |||||
| Structure Description | Human pancreatic glucokinase in complex with glucose and activator showing a mobile flap | PDB:3F9M | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
ENLYFQGMKK
13 EKVEQILAEF23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR 63 STPEGSEVGD73 FLSLDLGGTN83 FRVMLVKVGE93 QWSVKTKHQM107 YSIPEDAMTG 117 TAEMLFDYIS127 ECISDFLDKH137 QMKHKKLPLG147 FTFSFPVRHE157 DIDKGILLNW 167 TKGFKASGAE177 GNNVVGLLRD187 AIKRRGDFEM197 DVVAMVNDTV207 ATMISCYYED 217 HQCEVGMIVG227 TGCNACYMEE237 MQNVELVEGD247 EGRMCVNTEW257 GAFGDSGELD 267 EFLLEYDRLV277 DESSANPGQQ287 LYEKLIGGKY297 MGELVRLVLL307 RLVDENLLFH 317 GEASEQLRTR327 GAFETRFVSQ337 VESDTGDRKQ347 IYNILSTLGL357 RPSTTDCDIV 367 RRACESVSTR377 AAHMCSAGLA387 GVINRMRESR397 SEDVMRITVG407 VDGSVYKLHP 417 SFKERFHASV427 RRLTPSCEIT437 FIESEEGSGR447 GAALVSAVAC457 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 .MRK or .MRK2 or .MRK3 or :3MRK;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456; 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)-3-Cyclopentyl-N-(5-Methylpyridin-2-Yl)-2-[2-Oxo-4-(Trifluoromethyl)pyridin-1(2h)-Yl]propanamide | Ligand Info | |||||
| Structure Description | Glucokinase in complex with an activator and glucose | PDB:3VEV | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
ENLYFQGMKK
13 EKVEQILAEF23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR 63 STPEGSEVGD73 FLSLDLGGTN83 FRVMLVKVGE93 WSVKTKHQMY108 SIPEDAMTGT 118 AEMLFDYISE128 CISDFLDKHQ138 MKHKKLPLGF148 TFSFPVRHED158 IDKGILLNWT 168 KGFKASGAEG178 NNVVGLLRDA188 IKRRGDFEMD198 VVAMVNDTVA208 TMISCYYEDH 218 QCEVGMIVGT228 GCNACYMEEM238 QNVELVEGDE248 GRMCVNTEWG258 AFGDSGELDE 268 FLLEYDRLVD278 ESSANPGQQL288 YEKLIGGKYM298 GELVRLVLLR308 LVDENLLFHG 318 EASEQLRTRG328 AFETRFVSQV338 ESDTGDRKQI348 YNILSTLGLR358 PSTTDCDIVR 368 RACESVSTRA378 AHMCSAGLAG388 VINRMRESRS398 EDVMRITVGV408 DGSVYKLHPS 418 FKERFHASVR428 RLTPSCEITF438 IESEEGSGRG448 AALVSAVACK458 |
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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 .0H4 or .0H42 or .0H43 or :30H4;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:453 or .A:455 or .A:456; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s)-3-Cyclohexyl-2-(6-Fluoro-4-Oxoquinazolin-3(4h)-Yl)-N-(1,3-Thiazol-2-Yl)propanamide | Ligand Info | |||||
| Structure Description | Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide | PDB:4ISE | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [6] |
| PDB Sequence |
KPMPLTLVEQ
18 ILAEFQLQEE28 DLKKVMRRMQ38 KEMDRGLRLE48 THEEASVKML58 PTYVRSTPEG 68 SEVGDFLSLD78 LGGTNFRVML88 VKVGEGQWSV101 KTKHQMYSIP111 EDAMTGTAEM 121 LFDYISECIS131 DFLDKHQMKH141 KKLPLGFTFS151 FPNNVVGLLR186 DAIKRRGDFE 196 MDVVAMVNDT206 VATMISCYYE216 DHQCEVGMIV226 GTGCNACYME236 EMQNVELVEG 246 DEGRMCVNTE256 WGAFGDSGEL266 DEFLLEYDRL276 VDESSANPGQ286 QLYEKLIGGK 296 YMGELVRLVL306 LRLVDENLLF316 HGEASEQLRT326 RGAFETRFVS336 QVESDTGDRK 346 QIYNILSTLG356 LRPSTTDCDI366 VRRACESVST376 RAAHMCSAGL386 AGVINRMRES 396 RSVMRITVGV408 DGSVYKLHPS418 FKERFHASVR428 RLTPSCEITF438 IESEEGSGRG 448 AALVSAVACK458 KACMLGQ
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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 .1FW or .1FW2 or .1FW3 or :31FW;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:97 or .A:98 or .A:99 or .A:210 or .A:211 or .A:214 or .A:220 or .A:221 or .A:235 or .A:451 or .A:455 or .A:458 or .A:459 or .A:462; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR61
3.294
VAL62
3.640
ARG63
2.800
SER64
3.267
THR65
3.687
PRO66
3.795
GLU67
3.955
GLY97
4.358
GLN98
3.064
TRP99
3.287
MET210
3.807
|
|||||
| Ligand Name: 1-(4-(5-(3-(2-Methylpyridin-3-yloxy)-5-(pyridin-2-ylthio)pyridin-2-ylamino)-1,2,4-thiadiazol-3-yl)piperidin-1-yl)ethanone | Ligand Info | |||||
| Structure Description | Crystal structure of Glucokinase in complex with compound 72 | PDB:6E0I | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [7] |
| PDB Sequence |
MLDDRARMEA
10 AKKEKVEQIL20 AEFQLQEEDL30 KKVMRRMQKE40 MDRGLRLETH50 EEASVKMLPT 60 YVRSTPSEVG72 DFLSLDLGGT82 NFRVMLVKVG92 VKTKHQMYSI110 PEDAMTGTAE 120 MLFDYISECI130 SDFLDKHQMK140 HKKLPLGFTF150 SFPVRHEDID160 KGILLNWTKG 170 FKASGAEGNN180 VVGLLRDAIK190 RRGDFEMDVV200 AMVNDTVATM210 ISCYYEDHQC 220 EVGMIVGTGC230 NACYMEEMQN240 VELVEGDEGR250 MCVNTEWGAF260 GDSGELDEFL 270 LEYDRLVDES280 SANPGQQLYE290 KLIGGKYMGE300 LVRLVLLRLV310 DENLLFHGEA 320 SEQLRTRGAF330 ETRFVSQVES340 DTGDRKQIYN350 ILSTLGLRPS360 TTDCDIVRRA 370 CESVSTRAAH380 MCSAGLAGVI390 NRMRESRSED400 VMRITVGVDG410 SVYKLHPSFK 420 ERFHASVRRL430 TPSCEITFIE440 SEEGSGRGAA450 LVSAVACK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HKG or .HKG2 or .HKG3 or :3HKG;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:158 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:218 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-3-Cyclohexyl-2-[4-(Cyclopentylsulfonyl)-2-Oxopyridin-1(2h)-Yl]-N-(1,3-Thiazol-2-Yl)propanamide | Ligand Info | |||||
| Structure Description | Human glucokinase in complex with novel pyrazole activator. | PDB:5V4X | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [8] |
| PDB Sequence |
KPMPLTLVEQ
18 ILAEFQLQEE28 DLKKVMRRMQ38 KEMDRGLRLE48 THEEASVKML58 PTYVRSTPEG 68 SEVGDFLSLD78 LGGTNFRVML88 VKVGEWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFNNV181 VGLLRDAIKR191 RGDFEMDVVA 201 MVNDTVATMI211 SCYYEDHQCE221 VGMIVGTGCN231 ACYMEEMQNV241 ELVEGDEGRM 251 CVNTEWGAFG261 DSGELDEFLL271 EYDRLVDESS281 ANPGQQLYEK291 LIGGKYMGEL 301 VRLVLLRLVD311 ENLLFHGEAS321 EQLRTRGAFE331 TRFVSQVESD341 TGDRKQIYNI 351 LSTLGLRPST361 TDCDIVRRAC371 ESVSTRAAHM381 CSAGLAGVIN391 RMRESRVMRI 404 TVGVDGSVYK414 LHPSFKERFH424 ASVRRLTPSC434 EITFIESEEG444 SGRGAALVSA 454 VACKKACMLG464
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8WJ or .8WJ2 or .8WJ3 or :38WJ;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:99 or .A:210 or .A:211 or .A:214 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:455 or .A:458 or .A:459 or .A:462; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR61
3.290
VAL62
3.551
ARG63
2.738
SER64
2.838
THR65
3.313
PRO66
3.317
GLU67
3.650
GLY68
4.736
TRP99
2.963
MET210
3.779
ILE211
3.930
|
|||||
| Ligand Name: (2s)-3-Cyclohexyl-2-(6-Fluoro-2,4-Dioxo-1,4-Dihydroquinazolin-3(2h)-Yl)-N-(1,3-Thiazol-2-Yl)propanamide | Ligand Info | |||||
| Structure Description | Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide | PDB:4ISF | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [6] |
| PDB Sequence |
KPMPLTLVEQ
18 ILAEFQLQEE28 DLKKVMRRMQ38 KEMDRGLRLE48 THEEASVKML58 PTYVRSTPSE 70 VGDFLSLDLG80 GTNFRVMLVK90 VGEQWSVKTK104 HQMYSIPEDA114 MTGTAEMLFD 124 YISECISDFL134 DKHQMKHKKL144 PLGFTFSFPV154 RHNVVGLLRD187 AIKRRGDFEM 197 DVVAMVNDTV207 ATMISCYYED217 HQCEVGMIVG227 TGCNACYMEE237 MQNVELVEGD 247 EGRMCVNTEW257 GAFGDSGELD267 EFLLEYDRLV277 DESSANPGQQ287 LYEKLIGGKY 297 MGELVRLVLL307 RLVDENLLFH317 GEASEQLRTR327 GAFETRFVSQ337 VESDTGDRKQ 347 IYNILSTLGL357 RPSTTDCDIV367 RRACESVSTR377 AAHMCSAGLA387 GVINRMRESR 397 SEDVMRITVG407 VDGSVYKLHP417 SFKERFHASV427 RRLTPSCEIT437 FIESEEGSGR 447 GAALVSAVAC457 KKACMLGQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1FX or .1FX2 or .1FX3 or :31FX;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:98 or .A:99 or .A:210 or .A:211 or .A:214 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:455 or .A:458 or .A:459 or .A:462; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-2-[4-(Cyclopropylsulfonyl)-1h-Indazol-1-Yl]-N-(5-Fluoro-1,3-Thiazol-2-Yl)-3-(Oxan-4-Yl)propanamide | Ligand Info | |||||
| Structure Description | Human glucokinase in complex with novel indazole activator. | PDB:5V4W | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [8] |
| PDB Sequence |
LPQPNSQVEQ
18 ILAEFQLQEE28 DLKKVMRRMQ38 KEMDRGLRLE48 THEEASVKML58 PTYVRSTPEG 68 SEVGDFLSLD78 LGGTNFRVML88 VKVGEWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFNVV182 GLLRDAIKRR192 GDFEMDVVAM 202 VNDTVATMIS212 CYYEDHQCEV222 GMIVGTGCNA232 CYMEEMQNVE242 LVEGDEGRMC 252 VNTEWGAFGD262 SGELDEFLLE272 YDRLVDESSA282 NPGQQLYEKL292 IGGKYMGELV 302 RLVLLRLVDE312 NLLFHGEASE322 QLRTRGAFET332 RFVSQVESDT342 GDRKQIYNIL 352 STLGLRPSTT362 DCDIVRRACE372 SVSTRAAHMC382 SAGLAGVINR392 MRESRVMRIT 405 VGVDGSVYKL415 HPSFKERFHA425 SVRRLTPSCE435 ITFIESEEGS445 GRGAALVSAV 455 ACKKACMLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8WM or .8WM2 or .8WM3 or :38WM;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:99 or .A:210 or .A:211 or .A:214 or .A:218 or .A:220 or .A:235 or .A:451 or .A:455 or .A:458 or .A:459 or .A:462; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-3-Cyclohexyl-2-[4-(Methylsulfonyl)-2-Oxopiperazin-1-Yl]-N-(1,3-Thiazol-2-Yl)propanamide | Ligand Info | |||||
| Structure Description | Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide | PDB:4ISG | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [6] |
| PDB Sequence |
KPMPLTLVEQ
18 ILAEFQLQEE28 DLKKVMRRMQ38 KEMDRGLRLE48 THEEASVKML58 PTYVRSTPEG 68 SEVGDFLSLD78 LGGTNFRVML88 VKVGEQWSVK102 TKHQMYSIPE112 DAMTGTAEML 122 FDYISECISD132 FLDKHQMKHK142 KLPLGFTFNV181 VGLLRDAIKR191 RGDFEMDVVA 201 MVNDTVATMI211 SCYYEDHQCE221 VGMIVGTGCN231 ACYMEEMQNV241 ELVEGDEGRM 251 CVNTEWGAFG261 DSGELDEFLL271 EYDRLVDESS281 ANPGQQLYEK291 LIGGKYMGEL 301 VRLVLLRLVD311 ENLLFHGEAS321 EQLRTRGAFE331 TRFVSQVESD341 TGDRKQIYNI 351 LSTLGLRPST361 TDCDIVRRAC371 ESVSTRAAHM381 CSAGLAGVIN391 RMRESRMRIT 405 VGVDGSVYKL415 HPSFKERFHA425 SVRRLTPSCE435 ITFIESESGR447 GAALVSAVAC 457 KKACMLGQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1FY or .1FY2 or .1FY3 or :31FY;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:98 or .A:99 or .A:210 or .A:211 or .A:214 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:455 or .A:458 or .A:459 or .A:462; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR61
3.350
VAL62
3.515
ARG63
2.644
SER64
2.742
THR65
3.698
PRO66
3.521
GLU67
3.749
GLN98
3.221
TRP99
3.358
MET210
3.956
ILE211
4.005
|
|||||
| Ligand Name: (2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(2-thiazolyl)propanamide | Ligand Info | |||||
| Structure Description | Insights into Glucokinase Activation Mechanism: Observation of Multiple Distinct Protein Conformations | PDB:4DCH | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [2] |
| PDB Sequence |
EAAKKEKVEQ
18 ILAEFQLQEE28 DLKKVMRRMQ38 KEMDRGLRLE48 THEEASVKML58 PTYVRSTPEG 68 SEVGDFLSLD78 LGGTNFRVML88 VKVGEGGQWS100 VKTKHQMYSI110 PEDAMTGTAE 120 MLFDYISECI130 SDFLDKHQMK140 HKKLPLGFTF150 SFPNNVVGLL185 RDAIKRRGDF 195 EMDVVAMVND205 TVATMISCYY215 EDHQCEVGMI225 VGTGCNACYM235 EEMQNVELVE 245 GDEGRMCVNT255 EWGAFGDSGE265 LDEFLLEYDR275 LVDESSANPG285 QQLYEKLIGG 295 KYMGELVRLV305 LLRLVDENLL315 FHGEASEQLR325 TRGAFETRFV335 SQVESDTGDR 345 KQIYNILSTL355 GLRPSTTDCD365 IVRRACESVS375 TRAAHMCSAG385 LAGVINRMRE 395 SRSEDVMRIT405 VGVDGSVYKL415 HPSFKERFHA425 SVRRLTPSCE435 ITFIESEEGS 445 GRGAALVSAV455 ACKKACMLGQ465 LEHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4DC or .4DC2 or .4DC3 or :34DC;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:98 or .A:99 or .A:210 or .A:211 or .A:214 or .A:235 or .A:451 or .A:455 or .A:458 or .A:459; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-{3-[(1-Methyl-1h-Imidazol-2-Yl)sulfanyl]phenyl}pyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of glucokinase-activator complex | PDB:4L3Q | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [9] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .926 or .9262 or .9263 or :3926;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:218 or .A:220 or .A:221 or .A:235 or .A:250 or .A:451 or .A:452 or .A:455 or .A:456; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-2-{[1-(3-Chloropyridin-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Yl]oxy}-N-(5-Methylpyridin-2-Yl)-3-(Propan-2-Yloxy)propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Human Glucokinase in complex with a small molecule activator. | PDB:4IXC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [10] |
| PDB Sequence |
NSQVEQILAE
22 FQLQAADLKK32 VMRRMQKEMD42 RGLRLETHAA52 ASVKMLPTYV62 RSTPEGSEVG 72 DFLSLDLGGT82 NFRVMLVKVG92 EGQWSVKTKH105 QMYSIPEDAM115 TGTAEMLFDY 125 ISECISDFLD135 KHQMKHKKLP145 LGFTFSFPVR155 HEDIDKGILL165 NWTKGFKASG 175 AEGNNVVGLL185 RDAIKRRGDF195 EMDVVAMVND205 TVATMISCYY215 EDHQCEVGMI 225 VGTGCNACYM235 EEMQNVELVE245 GDEGRMCVNT255 EWGAFGDSGE265 LDEFLLEYDR 275 LVDESSANPG285 QQLYEKLIGG295 KYMGELVRLV305 LLRLVDENLL315 FHGEASEQLR 325 TRGAFETRFV335 SQVESDGDRK346 QIYNILSTLG356 LRPSTTDCDI366 VRRACESVST 376 RAAHMCSAGL386 AGVINRMRES396 RSEDVMRITV406 GVDGSVYKLH416 PSFKERFHAS 426 VRRLTPSCEI436 TFIESEEGSG446 RGAALVSAVA456 CKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1JD or .1JD2 or .1JD3 or :31JD;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:91 or .A:99 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456 or .A:459; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR61
3.279
VAL62
3.577
ARG63
2.788
SER64
4.341
THR65
3.223
PRO66
3.582
GLU67
3.680
GLY68
3.043
SER69
3.470
VAL91
4.443
TRP99
3.340
ILE159
3.700
|
|||||
| Ligand Name: (2s)-2-{[1-(2-Chlorophenyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Yl]oxy}-N-(5-Chloropyridin-2-Yl)-3-(2-Hydroxyethoxy)propanamide | Ligand Info | |||||
| Structure Description | Crystals structure of Human Glucokinase in complex with small molecule activator | PDB:4IWV | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [11] |
| PDB Sequence |
SSNSQVEQIL
20 AEFQLQAADL30 KKVMRRMQKE40 MDRGLRLETH50 AAASVKMLPT60 YVRSTPEGSE 70 VGDFLSLDLG80 GTNFRVMLVK90 VGEQWSVKTK104 HQMYSIPEDA114 MTGTAEMLFD 124 YISECISDFL134 DKHQMKHKKL144 PLGFTFSFPV154 RHEDIDKGIL164 LNWTKGFKAS 174 GAEGNNVVGL184 LRDAIKRRGD194 FEMDVVAMVN204 DTVATMISCY214 YEDHQCEVGM 224 IVGTGCNACY234 MEEMQNVELV244 EGDEGRMCVN254 TEWGAFGDSG264 ELDEFLLEYD 274 RLVDESSANP284 GQQLYEKLIG294 GKYMGELVRL304 VLLRLVDENL314 LFHGEASEQL 324 RTRGAFETRF334 VSQVESGDRK346 QIYNILSTLG356 LRPSTTDCDI366 VRRACESVST 376 RAAHMCSAGL386 AGVINRMRES396 RSEDVMRITV406 GVDGSVYKLH416 PSFKERFHAS 426 VRRLTPSCEI436 TFIESEEGSG446 RGAALVSAVA456 CKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1J9 or .1J92 or .1J93 or :31J9;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:91 or .A:99 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456 or .A:459; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR61
3.407
VAL62
3.664
ARG63
2.705
SER64
4.073
THR65
3.371
PRO66
3.527
GLU67
3.542
GLY68
3.118
SER69
3.305
VAL91
4.240
TRP99
3.564
ILE159
3.618
|
|||||
| Ligand Name: 1-{3-[(2-Ethylpyridin-3-Yl)oxy]-5-(Pyridin-2-Ylsulfanyl)pyridin-2-Yl}-3-Methylurea | Ligand Info | |||||
| Structure Description | Discovery of 2-Pyridyl Ureas as Glucokinase Activators | PDB:4RCH | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [12] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3LZ or .3LZ2 or .3LZ3 or :33LZ;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:66 or .A:96 or .A:97 or .A:98 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:218 or .A:220 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human glucokinase in complex with a synthetic activator | PDB:3IMX | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
GPGSMVEQIL
20 AEFQLQEEDL30 KKVMRRMQKE40 MDRGLRLETH50 EEASVKMLPT60 YVRSTPEGSE 70 VGDFLSLDLG80 GTNFRVMLVK90 VGEQWSVKTK104 HQMYSIPEDA114 MTGTAEMLFD 124 YISECISDFL134 DKHQMKHKKL144 PLGFTFSFPV154 RHEDIDKGIL164 LNWTKGFKAS 174 GAEGNNVVGL184 LRDAIKRRGD194 FEMDVVAMVN204 DTVATMISCY214 YEDHQCEVGM 224 IVGTGCNACY234 MEEMQNVELV244 EGDEGRMCVN254 TEWGAFGDSG264 ELDEFLLEYD 274 RLVDESSANP284 GQQLYEKLIG294 GKYMGELVRL304 VLLRLVDENL314 LFHGEASEQL 324 RTRGAFETRF334 VSQVESDTGD344 RKQIYNILST354 LGLRPSTTDC364 DIVRRACESV 374 STRAAHMCSA384 GLAGVINRMR394 ESRSEDVMRI404 TVGVDGSVYK414 LHPSFKERFH 424 ASVRRLTPSC434 EITFIESEEG444 SGRGAALVSA454 VACKKAC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B84 or .B842 or .B843 or :3B84;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:66 or .A:69 or .A:70 or .A:91 or .A:99 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:218 or .A:220 or .A:235 or .A:250 or .A:451 or .A:452 or .A:454 or .A:455 or .A:456 or .A:459 or .A:460; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR61
3.402
VAL62
3.679
ARG63
2.727
SER64
3.807
PRO66
3.538
SER69
2.828
GLU70
3.707
VAL91
3.576
TRP99
3.466
ILE159
3.503
MET210
3.885
ILE211
3.613
TYR214
3.483
|
|||||
| Ligand Name: 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Human glucokinase in complex with a synthetic activator | PDB:3A0I | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [14] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
|
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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 .AJI or .AJI2 or .AJI3 or :3AJI;style chemicals stick;color identity;select .X:61 or .X:62 or .X:63 or .X:64 or .X:65 or .X:66 or .X:96 or .X:97 or .X:98 or .X:159 or .X:210 or .X:211 or .X:214 or .X:215 or .X:218 or .X:220 or .X:221 or .X:235 or .X:250 or .X:451 or .X:452 or .X:455 or .X:456; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR61
3.363
VAL62
3.659
ARG63
2.902
SER64
3.694
THR65
4.727
PRO66
3.751
GLU96
4.357
GLY97
3.196
GLN98
3.034
ILE159
3.959
MET210
3.798
ILE211
3.692
|
|||||
| Ligand Name: 6-Methoxy-N-(1-Methyl-1h-Pyrazol-3-Yl)quinazolin-4-Amine | Ligand Info | |||||
| Structure Description | glucokinase in complex with glucose and ATPgS | PDB:3VEY | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0H5 or .0H52 or .0H53 or :30H5;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:220 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Phosphothiophosphoric acid-adenylate ester | Ligand Info | |||||
| Structure Description | glucokinase in complex with glucose and ATPgS | PDB:3VEY | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AGS or .AGS2 or .AGS3 or :3AGS;style chemicals stick;color identity;select .A:80 or .A:81 or .A:82 or .A:151 or .A:169 or .A:205 or .A:225 or .A:226 or .A:227 or .A:228 or .A:229 or .A:295 or .A:296 or .A:332 or .A:333 or .A:336 or .A:410 or .A:411 or .A:412 or .A:415 or .A:416; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY80
4.284
GLY81
3.345
THR82
3.483
SER151
4.225
LYS169
3.478
ASP205
2.846
ILE225
3.689
VAL226
4.867
GLY227
3.096
THR228
2.819
GLY229
3.392
|
|||||
| Ligand Name: 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide | Ligand Info | |||||
| Structure Description | Human glucokinase in complex with a synthetic activator | PDB:3GOI | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [14] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LOI or .LOI2 or .LOI3 or :3LOI;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:159 or .A:210 or .A:211 or .A:214 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(Benzyloxy)-N-(4-Methyl-1,3-Thiazol-2-Yl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Human Glucokinase in Complex with Novel Amino Thiazole Activator | PDB:4MLE | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [15] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VO1 or .VO12 or .VO13 or :3VO1;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide | Ligand Info | |||||
| Structure Description | Human glucokinase in complex with 2-amino benzamide activator | PDB:3FR0 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [16] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AJB or .AJB2 or .AJB3 or :3AJB;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:159 or .A:210 or .A:211 or .A:214 or .A:215 or .A:218 or .A:220 or .A:221 or .A:235 or .A:250 or .A:451 or .A:452 or .A:455 or .A:456; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(Benzyloxy)-5-Methyl-N-(4-Methyl-1,3-Thiazol-2-Yl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Human Glucokinase in Complex with a Novel Amino Thiazole Allosteric Activator | PDB:4MLH | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [15] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VO2 or .VO22 or .VO23 or :3VO2;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:66 or .A:98 or .A:159 or .A:210 or .A:211 or .A:214 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione | Ligand Info | |||||
| Structure Description | Human glucokinase in complex with a synthetic activator | PDB:3H1V | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [17] |
| PDB Sequence |
MVEQILAEFQ
24 LQEEDLKKVM34 RRMQKEMDRG44 LRLETHEEAS54 VKMLPTYVRS64 TPEGSEVGDF 74 LSLDLGGTNF84 RVMLVKVGEG94 EEGQWSVKTK104 HQMYSIPEDA114 MTGTAEMLFD 124 YISECISDFL134 DKHQMKHKKL144 PLGFTFSFPV154 RHEDIDKGIL164 LNWTKGFKAS 174 GAEGNNVVGL184 LRDAIKRRGD194 FEMDVVAMVN204 DTVATMISCY214 YEDHQCEVGM 224 IVGTGCNACY234 MEEMQNVELV244 EGDEGRMCVN254 TEWGAFGDSG264 ELDEFLLEYD 274 RLVDESSANP284 GQQLYEKLIG294 GKYMGELVRL304 VLLRLVDENL314 LFHGEASEQL 324 RTRGAFETRF334 VSQVESDTGD344 RKQIYNILST354 LGLRPSTTDC364 DIVRRACESV 374 STRAAHMCSA384 GLAGVINRMR394 ESRSEDVMRI404 TVGVDGSVYK414 LHPSFKERFH 424 ASVRRLTPSC434 EITFIESEEG444 SGRGAALVSA454 VACKKA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TK1 or .TK12 or .TK13 or :3TK1;style chemicals stick;color identity;select .X:61 or .X:62 or .X:63 or .X:64 or .X:65 or .X:66 or .X:96 or .X:97 or .X:98 or .X:159 or .X:210 or .X:211 or .X:214 or .X:215 or .X:218 or .X:220 or .X:221 or .X:235 or .X:451 or .X:452 or .X:455 or .X:456; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR61
3.151
VAL62
3.589
ARG63
2.823
SER64
3.623
THR65
3.685
PRO66
4.717
GLU96
3.777
GLY97
3.361
GLN98
2.733
ILE159
3.722
MET210
3.904
|
|||||
| Ligand Name: 2-(2-(4-Methylthiazol-2-ylamino)pyridin-3-yloxy)benzonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of Glucokinase in complex with compound 6 | PDB:6E0E | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [7] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HKM or .HKM2 or .HKM3 or :3HKM;style chemicals stick;color identity;select .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:66 or .A:159 or .A:210 or .A:211 or .A:214 or .A:218 or .A:220 or .A:221 or .A:235 or .A:451 or .A:452 or .A:455 or .A:456 or .A:459; 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 | Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. doi:10.1039/C1MD00116G. | ||||
| REF 2 | Insights into mechanism of glucokinase activation: observation of multiple distinct protein conformations. J Biol Chem. 2012 Apr 20;287(17):13598-610. | ||||
| REF 3 | The active conformation of human glucokinase is not altered by allosteric activators. Acta Crystallogr D Biol Crystallogr. 2011 Nov;67(Pt 11):929-35. | ||||
| REF 4 | Crystal structure of E339K mutated human glucokinase reveals changes in the ATP binding site. FEBS Lett. 2011 Apr 20;585(8):1175-9. | ||||
| REF 5 | Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1H-pyrazol-1-yl)methyl)phosphonate (BMS-820132). J Med Chem. 2022 Mar 10;65(5):4291-4317. | ||||
| REF 6 | Design, synthesis and SAR of novel glucokinase activators. Bioorg Med Chem Lett. 2013 Apr 1;23(7):2166-71. | ||||
| REF 7 | Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorg Med Chem. 2020 Jan 1;28(1):115232. | ||||
| REF 8 | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators. Bioorg Med Chem Lett. 2017 Jun 15;27(12):2678-2682. | ||||
| REF 9 | Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorg Med Chem Lett. 2013 Aug 15;23(16):4571-8. | ||||
| REF 10 | Matched triplicate design sets in the optimisation of glucokinase activators maximising medicinal chemistry information content | ||||
| REF 11 | Optimising pharmacokinetics of glucokinase activators with matched triplicate design sets the discovery of AZD3651 and AZD9485 | ||||
| REF 12 | Discovery of 2-pyridylureas as glucokinase activators. J Med Chem. 2014 Oct 9;57(19):8180-6. | ||||
| REF 13 | Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem. 2009 Oct 8;52(19):6142-52. | ||||
| REF 14 | Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorg Med Chem Lett. 2009 May 15;19(10):2718-21. | ||||
| REF 15 | Identification of a new class of glucokinase activators through structure-based design. J Med Chem. 2013 Oct 10;56(19):7669-78. | ||||
| REF 16 | Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorg Med Chem Lett. 2009 Mar 1;19(5):1357-60. | ||||
| REF 17 | The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorg Med Chem. 2009 Oct 1;17(19):7042-51. | ||||
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