Binding Site Information of Target
Target General Information | Top | ||||
---|---|---|---|---|---|
Target ID | T85435 | Target Info | |||
Target Name | Insulin receptor (INSR) | ||||
Synonyms | IR; CD220 antigen; CD220 | ||||
Target Type | Successful Target | ||||
Gene Name | INSR | ||||
Biochemical Class | Kinase | ||||
UniProt ID |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
Ligand Name: Adenosine triphosphate | Ligand Info | |||||
Structure Description | Crystal structure of the insulin receptor kinase in complex with IRS2 KRLB peptide and ATP | PDB:3BU5 | ||||
Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
PDB Sequence |
DEWEVSREKI
996 TLLRELGQGM1009 VYEGNARDII1019 KGEAETRVAV1029 KTVNESASLR1039 ERIEFLNEAS 1049 VMKGFTCHHV1059 VRLLGVVSKG1069 QPTLVVMELM1079 AHGDLKSYLR1089 SLRPEAENNP 1099 GRPPPTLQEM1109 IQMAAEIADG1119 MAYLNAKKFV1129 HRDLAARNCM1139 VAHDFTVKIG 1149 DFGMTRDIET1160 DRKGGKGLLP1172 VRWMAPESLK1182 DGVFTTSSDM1192 WSFGVVLWEI 1202 TSLAEQPYQG1212 LSNEQVLKFV1222 MDGGYLDQPD1232 NCPERVTDLM1242 RMCWQFNPNM 1252 RPTFLEIVNL1262 LKDDLHPSFP1272 EVSFFHSEEN1282 K
|
|||||
|
LEU1002
4.129
GLY1003
4.029
GLN1004
4.055
GLY1008
4.977
VAL1010
4.146
ALA1028
3.584
LYS1030
2.760
GLU1047
3.046
VAL1060
4.092
MET1076
3.587
GLU1077
2.783
|
|||||
Ligand Name: L-betagamma-meATP | Ligand Info | |||||
Structure Description | Crystal structure of the activated insulin receptor tyrosine kinase dimer | PDB:4XLV | ||||
Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
PDB Sequence |
SASDVFPSSV
983 YVPDEWEVSR993 EKITLLRELG1003 QGSFGMVYEG1013 NARDIIKGEA1023 ETRVAVKTVN 1033 ESASLRERIE1043 FLNEASVMKG1053 FTCHHVVRLL1063 GVVSKGQPTL1073 VVMELMAHGD 1083 LKSYLRSLRP1093 EAENNPGRPP1103 PTLQEMIQMA1113 AEIADGMAYL1123 NAKKFVHRDL 1133 AARNCMVAHD1143 FTVKIGDFGM1153 TRDIETDRKG1166 GKGLLPVRWM1176 APESLKDGVF 1186 TTSSDMWSFG1196 VVLWEITSLA1206 EQPYQGLSNE1216 QVLKFVMDGG1226 YLDQPDNCPE 1236 RVTDLMRMCW1246 QFNPNMRPTF1256 LEIVNLLKDD1266 LHPSFPEVSF1276 FHSEENK |
|||||
|
LEU1002
3.632
GLY1003
3.952
GLY1005
3.477
SER1006
4.767
PHE1007
3.797
GLY1008
4.163
VAL1010
3.587
ALA1028
3.426
LYS1030
2.763
GLU1043
3.295
GLU1047
2.894
VAL1060
3.938
MET1076
2.881
|
|||||
Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: AMP-PNP | Ligand Info | |||||
Structure Description | PHOSPHORYLATED INSULIN RECEPTOR TYROSINE KINASE IN COMPLEX WITH PEPTIDE SUBSTRATE AND ATP ANALOG | PDB:1IR3 | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [3] |
PDB Sequence |
SSVFVPDEWE
990 VSREKITLLR1000 ELGQGSFGMV1010 YEGNARDIIK1020 GEAETRVAVK1030 TVNESASLRE 1040 RIEFLNEASV1050 MKGFTCHHVV1060 RLLGVVSKGQ1070 PTLVVMELMA1080 HGDLKSYLRS 1090 LRPEAENNPG1100 RPPPTLQEMI1110 QMAAEIADGM1120 AYLNAKKFVH1130 RDLAARNCMV 1140 AHDFTVKIGD1150 FGMTRDIETD1161 RKGGKGLLPV1173 RWMAPESLKD1183 GVFTTSSDMW 1193 SFGVVLWEIT1203 SLAEQPYQGL1213 SNEQVLKFVM1223 DGGYLDQPDN1233 CPERVTDLMR 1243 MCWQFNPKMR1253 PTFLEIVNLL1263 KDDLHPSFPE1273 VSFFHSEENK1283 |
|||||
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:1002 or .A:1003 or .A:1004 or .A:1005 or .A:1006 or .A:1007 or .A:1010 or .A:1028 or .A:1030 or .A:1047 or .A:1060 or .A:1076 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1082 or .A:1083 or .A:1136 or .A:1137 or .A:1139 or .A:1150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1002
3.510
GLY1003
3.841
GLN1004
3.975
GLY1005
3.179
SER1006
2.887
PHE1007
4.875
VAL1010
3.467
ALA1028
3.441
LYS1030
2.835
GLU1047
4.707
VAL1060
3.955
|
|||||
Ligand Name: Phosphonotyrosine | Ligand Info | |||||
Structure Description | PHOSPHORYLATED INSULIN RECEPTOR TYROSINE KINASE IN COMPLEX WITH PEPTIDE SUBSTRATE AND ATP ANALOG | PDB:1IR3 | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [3] |
PDB Sequence |
SSVFVPDEWE
990 VSREKITLLR1000 ELGQGSFGMV1010 YEGNARDIIK1020 GEAETRVAVK1030 TVNESASLRE 1040 RIEFLNEASV1050 MKGFTCHHVV1060 RLLGVVSKGQ1070 PTLVVMELMA1080 HGDLKSYLRS 1090 LRPEAENNPG1100 RPPPTLQEMI1110 QMAAEIADGM1120 AYLNAKKFVH1130 RDLAARNCMV 1140 AHDFTVKIGD1150 FGMTRDIETD1161 RKGGKGLLPV1173 RWMAPESLKD1183 GVFTTSSDMW 1193 SFGVVLWEIT1203 SLAEQPYQGL1213 SNEQVLKFVM1223 DGGYLDQPDN1233 CPERVTDLMR 1243 MCWQFNPKMR1253 PTFLEIVNLL1263 KDDLHPSFPE1273 VSFFHSEENK1283 |
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1127 or .A:1129 or .A:1131 or .A:1155 or .A:1156 or .A:1157 or .A:1159 or .A:1160 or .A:1161 or .A:1164 or .A:1165 or .A:1166 or .A:1184 or .A:1185 or .A:1186 or .A:1187; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: 3,6,9,12,15,18-Hexaoxaicosane-1,20-diol | Ligand Info | |||||
Structure Description | Insulin receptor (domains 1-3) | PDB:2HR7 | ||||
Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | Yes | [4] |
PDB Sequence |
PGEVCPGMDI
13 RNNLTRLHEL23 ENCSVIEGHL33 QILLMFKTRP43 EDFRDLSFPK53 LIMITDYLLL 63 FRVYGLESLK73 DLFPNLTVIR83 GSRLFFNYAL93 VIFEMVHLKE103 LGLYNLMNIT 113 RGSVRIEKNN123 ELCYLATIDW133 SRILDSVEDN143 HIVLNKDDNE153 ECGDICPGTA 163 KGKTNCPATV173 INGQFVERCW183 THSHCQKVCP193 TICKSHGCTA203 EGLCCHSECL 213 GNCSQPDDPT223 KCVACRNFYL233 DGRCVETCPP243 PYYHFQDWRC253 VNFSFCQDLH 263 HKCKNSRRQG273 CHQYVIHNNK283 CIPECPSGYT293 MNSSNLLCTP303 CLGPCPKVCH 313 LLEGEKTIDS323 VTSAQELRGC333 TVINGSLIIN343 IRGGNNLAAE353 LEANLGLIEE 363 ISGYLKIRRS373 YALVSLSFFR383 KLRLIRGETL393 EIGNYSFYAL403 DNQNLRQLWD 413 WSKHNLTITQ423 GKLFFHYNPK433 LCLSEIHKME443 EVSGTKGRQE453 RNDIALKTNG 463 DKASCE
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P33 or .P332 or .P333 or :3P33;style chemicals stick;color identity;select .A:37 or .A:39 or .A:62 or .A:64 or .A:65 or .A:67 or .A:88 or .A:94 or .A:96; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
Ligand Name: 1-(3-{5-[4-(Aminomethyl)phenyl]-1h-Pyrrolo[2,3-B]pyridin-3-Yl}phenyl)-3-(2-Phenoxyphenyl)urea | Ligand Info | |||||
Structure Description | Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor | PDB:3ETA | ||||
Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [5] |
PDB Sequence |
EVSREKITLL
999 RELGQGSFGM1009 VYEGNARDII1019 KGEAETRVAV1029 KTVNESASLR1039 ERIEFLNEAS 1049 VMKGFTCHHV1059 VRLLGVVSKG1069 QPTLVVMELM1079 AHGDLKSYLR1089 SLRPEAENNP 1099 GRPPPTLQEM1109 IQMAAEIADG1119 MAYLNAKKFV1129 HRDLAARNCM1139 VAHDFTVKIG 1149 DFGMTRDIYE1159 TDYYRKGKGL1170 LPVRWMAPES1180 LKDGVFTTSS1190 DMWSFGVVLW 1200 EITSLAEQPY1210 QGLSNEQVLK1220 FVMDGGYLDQ1230 PDNCPERVTD1240 LMRMCWQFNP 1250 KMRPTFLEIV1260 NLLKDDLHPS1270 FPEVSFFHSE1280 ENK
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .351 or .3512 or .3513 or :3351;style chemicals stick;color identity;select .A:1002 or .A:1003 or .A:1010 or .A:1028 or .A:1030 or .A:1046 or .A:1047 or .A:1050 or .A:1051 or .A:1054 or .A:1059 or .A:1060 or .A:1076 or .A:1077 or .A:1078 or .A:1079 or .A:1082 or .A:1123 or .A:1128 or .A:1130 or .A:1139 or .A:1148 or .A:1149 or .A:1150 or .A:1151; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1002
3.081
GLY1003
4.141
VAL1010
4.001
ALA1028
3.379
LYS1030
3.673
ASN1046
4.757
GLU1047
2.976
VAL1050
3.949
MET1051
3.358
PHE1054
4.598
VAL1059
3.689
VAL1060
3.511
MET1076
3.911
|
|||||
Ligand Name: (5r)-N-(1-{2-[4-(2-Methoxyethyl)piperazin-1-Yl]ethyl}-1h-Pyrazol-3-Yl)-5,8-Dimethyl-9-Phenyl-6,8-Dihydro-5h-Pyrazolo[3,4-H]quinazolin-2-Amine | Ligand Info | |||||
Structure Description | The Crystal structure of INSR Tyrosine Kinase in complex with the Inhibitor BI 885578 | PDB:5E1S | ||||
Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [6] |
PDB Sequence |
VYVPDEWEVS
992 REKITLLREL1002 GQGSFGMVYE1012 GNARDIIKGE1022 AETRVAVKTV1032 NESASLRERI 1042 EFLNEASVMK1052 GFTCHHVVRL1062 LGVVSKGQPT1072 LVVMELMAHG1082 DLKSYLRSLR 1092 PEAENNPGRP1102 PPTLQEMIQM1112 AAEIADGMAY1122 LNAKKFVHRN1132 LAARNCMVAH 1142 DFTVKIGDFG1152 MLPVRWMAPE1179 SLKDGVFTTS1189 SDMWSFGVVL1199 WEITSLAEQP 1209 YQGLSNEQVL1219 KFVMDGGYLD1229 QPDNCPERVT1239 DLMRMCWQFN1249 PKMRPTFLEI 1259 VNLLKDDLHP1269 SFPEVSFFHS1279 EENK
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5JA or .5JA2 or .5JA3 or :35JA;style chemicals stick;color identity;select .A:1000 or .A:1002 or .A:1003 or .A:1004 or .A:1005 or .A:1010 or .A:1028 or .A:1030 or .A:1060 or .A:1076 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1081 or .A:1082 or .A:1083 or .A:1090 or .A:1097 or .A:1099 or .A:1139 or .A:1149 or .A:1150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1000
3.884
LEU1002
3.353
GLY1003
3.560
GLN1004
3.431
GLY1005
3.723
VAL1010
3.371
ALA1028
3.337
LYS1030
3.775
VAL1060
3.891
MET1076
4.386
GLU1077
3.503
LEU1078
3.684
|
|||||
Ligand Name: 7-[3-(Azetidin-1-Ylmethyl)cyclobutyl]-5-[3-[[(2~{r})-Oxan-2-Yl]methoxy]phenyl]pyrrolo[2,3-D]pyrimidin-4-Amine | Ligand Info | |||||
Structure Description | Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. | PDB:5HHW | ||||
Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [7] |
PDB Sequence |
VFPSSVYVPD
1014 EWEVSREKIT1024 LLRELGQGSF1034 GMVYEGNARD1044 IIKGEAETRV1054 AVKTVNESAS 1064 LRERIEFLNE1074 ASVMKGFTCH1084 HVVRLLGVVS1094 KGQPTLVVME1104 LMAHGDLKSY 1114 LRSLRPEAEN1124 NPGRPPPTLQ1134 EMIQMAAEIA1144 DGMAYLNAKK1154 FVHRNLAARN 1164 CMVAHDFTVK1174 IGDFGMTRDI1184 YETDYYRKGG1194 KGLLPVRWMA1204 PESLKDGVFT 1214 TSSDMWSFGV1224 VLWEITSLAE1234 QPYQGLSNEQ1244 VLKFVMDGGY1254 LDQPDNCPER 1264 VTDLMRMCWQ1274 FNPKMRPTFL1284 EIVNLLKDDL1294 HPSFPEVSFF1304 HSEENK |
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60O or .60O2 or .60O3 or :360O;style chemicals stick;color identity;select .A:1029 or .A:1030 or .A:1031 or .A:1032 or .A:1033 or .A:1034 or .A:1037 or .A:1055 or .A:1057 or .A:1071 or .A:1074 or .A:1075 or .A:1078 or .A:1087 or .A:1101 or .A:1103 or .A:1104 or .A:1105 or .A:1106 or .A:1110 or .A:1163 or .A:1166 or .A:1176 or .A:1177 or .A:1186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1029
3.665
GLY1030
3.485
GLN1031
3.582
GLY1032
4.912
SER1033
3.593
PHE1034
3.681
VAL1037
3.768
ALA1055
3.422
LYS1057
2.833
PHE1071
3.776
GLU1074
3.706
ALA1075
3.999
MET1078
3.493
|
|||||
Ligand Name: Benzamide, 2-((2-((1-(2-(dimethylamino)acetyl)-5-methoxy-1H-indol-6-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-6-fluoro-N-methyl- | Ligand Info | |||||
Structure Description | Insulin receptor kinase complexed with an inhibitor | PDB:3EKK | ||||
Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [8] |
PDB Sequence |
PSSVYVPDEW
989 EVSREKITLL999 RELGQGSFGM1009 VYEGNARDII1019 KGEAETRVAV1029 KTVNESASLR 1039 ERIEFLNEAS1049 VMKGFTCHHV1059 VRLLGVVSKG1069 QPTLVVMELM1079 AHGDLKSYLR 1089 SLRPEAENNP1099 GRPPPTLQEM1109 IQMAAEIADG1119 MAYLNAKKFV1129 HRNLAARNCM 1139 VAHDFTVKIG1149 DFLLPVRWMA1177 PESLKDGVFT1187 TSSDMWSFGV1197 VLWEITSLAE 1207 QPYQGLSNEQ1217 VLKFVMDGGY1227 LDQPDNCPER1237 VTDLMRMCWQ1247 FNPNMRPTFL 1257 EIVNLLKDDL1267 HPSFPEVSFF1277 HSEEN
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GS2 or .GS22 or .GS23 or :3GS2;style chemicals stick;color identity;select .A:1002 or .A:1003 or .A:1004 or .A:1005 or .A:1006 or .A:1010 or .A:1012 or .A:1026 or .A:1028 or .A:1030 or .A:1060 or .A:1076 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1082 or .A:1083 or .A:1086 or .A:1139 or .A:1150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1002
3.456
GLY1003
3.772
GLN1004
2.531
GLY1005
3.756
SER1006
4.279
VAL1010
3.562
GLU1012
4.462
ARG1026
4.570
ALA1028
3.368
LYS1030
4.931
VAL1060
3.570
|
|||||
Ligand Name: 2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide | Ligand Info | |||||
Structure Description | Insulin receptor kinase complexed with an inhibitor | PDB:3EKN | ||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [9] |
PDB Sequence |
YVPDEWEVSR
993 EKITLLRELG1003 QGSFGMVYEG1013 NARDIIKGEA1023 ETRVAVKTVN1033 ESASLRERIE 1043 FLNEASVMKG1053 FTCHHVVRLL1063 GVVSKGQPTL1073 VVMELMAHGD1083 LKSYLRSLRP 1093 EAENNPGRPP1103 PTLQEMIQMA1113 AEIADGMAYL1123 NAKKFVHRNL1133 AARNCMVAHD 1143 FTVKIGDFGM1153 TRDIYETDYY1163 RKGLLPVRWM1176 APESLKDGVF1186 TTSSDMWSFG 1196 VVLWEITSLA1206 EQPYQGLSNE1216 QVLKFVMDGG1226 YLDQPDNCPE1236 RVTDLMRMCW 1246 QFNPNMRPTF1256 LEIVNLLKDD1266 LHPSFPEVSF1276 FHSEENK
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GS3 or .GS32 or .GS33 or :3GS3;style chemicals stick;color identity;select .A:1000 or .A:1002 or .A:1003 or .A:1004 or .A:1005 or .A:1010 or .A:1012 or .A:1028 or .A:1030 or .A:1060 or .A:1076 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1081 or .A:1082 or .A:1083 or .A:1086 or .A:1136 or .A:1137 or .A:1139; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1000
3.354
LEU1002
3.446
GLY1003
3.746
GLN1004
2.926
GLY1005
3.672
VAL1010
3.782
GLU1012
3.924
ALA1028
3.312
LYS1030
4.622
VAL1060
3.393
MET1076
3.430
|
|||||
Ligand Name: 5-(2-Phenylpyrazolo[1,5-A]pyridin-3-Yl)-3h-Pyrazolo[3,4-C]pyridazin-3-One | Ligand Info | |||||
Structure Description | Crystal structure of insulin receptor kinase domain in complex with an inhibitor Irfin-1 | PDB:4IBM | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [10] |
PDB Sequence |
SVYVPDEWEV
991 SREKITLLRE1001 LGQGSFGMVY1011 EGNARDIIKG1021 EAETRVAVKT1031 VNESASLRER 1041 IEFLNEASVM1051 KGFTCHHVVR1061 LLGVVSKGQP1071 TLVVMELMAH1081 GDLKSYLRSL 1091 RPEAENNPGR1101 PPPTLQEMIQ1111 MAAEIADGMA1121 YLNAKKFVHR1131 DLAARNCMVA 1141 HDFTVKIGDF1151 GMTRDIYETD1161 YYRKGGKGLL1171 PVRWMAPESL1181 KDGVFTTSSD 1191 MWSFGVVLWE1201 ITSLAEQPYQ1211 GLSNEQVLKF1221 VMDGGYLDQP1231 DNCPERVTDL 1241 MRMCWQFNPN1251 MRPTFLEIVN1261 LLKDDLHPSF1271 PEVSFFHSEE1281 N |
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IR1 or .IR12 or .IR13 or :3IR1;style chemicals stick;color identity;select .A:1002 or .A:1003 or .A:1004 or .A:1005 or .A:1010 or .A:1028 or .A:1030 or .A:1060 or .A:1076 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1081 or .A:1082 or .A:1083 or .A:1139 or .A:1150 or .A:1153 or .A:1154 or .A:1157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1002
3.696
GLY1003
3.539
GLN1004
3.867
GLY1005
3.930
VAL1010
3.640
ALA1028
3.438
LYS1030
4.640
VAL1060
4.071
MET1076
3.354
GLU1077
2.749
LEU1078
3.886
|
|||||
Ligand Name: Thiophosphoric acid o-((adenosyl-phospho)phospho)-s-acetamidyl-diester | Ligand Info | |||||
Structure Description | Crystal Structure of the Insulin Receptor Kinase in Complex with the SH2 Domain of APS | PDB:1RQQ | ||||
Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [11] |
PDB Sequence |
DEWEVSREKI
996 TLLRELGQGS1006 FGMVYEGNAR1016 DIIKGEAETR1026 VAVKTVNESA1036 SLRERIEFLN 1046 EASVMKGFTC1056 HHVVRLLGVV1066 SKGQPTLVVM1076 ELMAHGDLKS1086 YLRSLRPEAE 1096 NNPGRPPPTL1106 QEMIQMAAEI1116 ADGMAYLNAK1126 KFVHRDLAAR1136 NCMVAHDFTV 1146 KIGDFGMTRD1156 IETDRKGGKG1169 LLPVRWMAPE1179 SLKDGVFTTS1189 SDMWSFGVVL 1199 WEITSLAEQP1209 YQGLSNEQVL1219 KFVMDGGYLD1229 QPDNCPERVT1239 DLMRMCWQFN 1249 PNMRPTFLEI1259 VNLLKDDLHP1269 SFPEVSFFHS1279 EENK
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .112 or .1122 or .1123 or :3112;style chemicals stick;color identity;select .A:1002 or .A:1003 or .A:1004 or .A:1005 or .A:1006 or .A:1007 or .A:1010 or .A:1028 or .A:1030 or .A:1060 or .A:1076 or .A:1077 or .A:1078 or .A:1079 or .A:1082 or .A:1083 or .A:1132 or .A:1136 or .A:1137 or .A:1139 or .A:1150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1002
3.938
GLY1003
4.169
GLN1004
3.551
GLY1005
3.334
SER1006
2.604
PHE1007
4.837
VAL1010
3.443
ALA1028
3.530
LYS1030
3.367
VAL1060
4.115
MET1076
3.502
|
|||||
Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: [4-({5-(Aminocarbonyl)-4-[(3-Methylphenyl)amino]pyrimidin-2-Yl}amino)phenyl]acetic Acid | Ligand Info | |||||
Structure Description | Phosphorylated insulin receptor tyrosine kinase in complex with (4-{[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino}phenyl)acetic acid | PDB:2Z8C | ||||
Method | X-ray diffraction | Resolution | 3.25 Å | Mutation | Yes | [12] |
PDB Sequence |
FVPDEWEVSR
993 EKITLLRELG1003 QGSFGMVYEG1013 NARDIIKGEA1023 ETRVAVKTVN1033 ESASLRERIE 1043 FLNEASVMKG1053 FTCHHVVRLL1063 GVVSKGQPTL1073 VVMELMAHGD1083 LKSYLRSLRP 1093 EAENNPGRPP1103 PTLQEMIQMA1113 AEIADGMAYL1123 NAKKFVHRDL1133 AARNCMVAHD 1143 FTVKIGDFGM1153 TRDIETDRKG1166 GKGLLPVRWM1176 APESLKDGVF1186 TTSSDMWSFG 1196 VVLWEITSLA1206 EQPYQGLSNE1216 QVLKFVMDGG1226 YLDQPDNCPE1236 RVTDLMRMCW 1246 QFNPKMRPTF1256 LEIVNLLKDD1266 LHPSFPEVSF1276 FHSEENK
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S91 or .S912 or .S913 or :3S91;style chemicals stick;color identity;select .A:1000 or .A:1002 or .A:1003 or .A:1004 or .A:1010 or .A:1028 or .A:1030 or .A:1060 or .A:1076 or .A:1077 or .A:1078 or .A:1079 or .A:1080 or .A:1081 or .A:1082 or .A:1083 or .A:1136 or .A:1139; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | Structural and biochemical characterization of the KRLB region in insulin receptor substrate-2. Nat Struct Mol Biol. 2008 Mar;15(3):251-8. | ||||
REF 2 | The insulin and IGF1 receptor kinase domains are functional dimers in the activated state. Nat Commun. 2015 Mar 11;6:6406. | ||||
REF 3 | Crystal structure of the activated insulin receptor tyrosine kinase in complex with peptide substrate and ATP analog. EMBO J. 1997 Sep 15;16(18):5572-81. | ||||
REF 4 | The first three domains of the insulin receptor differ structurally from the insulin-like growth factor 1 receptor in the regions governing ligand specificity. Proc Natl Acad Sci U S A. 2006 Aug 15;103(33):12429-34. | ||||
REF 5 | Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase. Bioorg Med Chem Lett. 2009 Jun 1;19(11):3136-40. | ||||
REF 6 | BI 885578, a Novel IGF1R/INSR Tyrosine Kinase Inhibitor with Pharmacokinetic Properties That Dissociate Antitumor Efficacy and Perturbation of Glucose Homeostasis. Mol Cancer Ther. 2015 Dec;14(12):2762-72. | ||||
REF 7 | Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors. Bioorg Med Chem Lett. 2016 Apr 15;26(8):2065-7. | ||||
REF 8 | Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: potent inhibitors of the IGF-1R receptor tyrosine kinase. Bioorg Med Chem Lett. 2009 Jan 15;19(2):469-73. | ||||
REF 9 | Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity. Bioorg Med Chem Lett. 2009 Jan 15;19(2):360-4. | ||||
REF 10 | A highly selective dual insulin receptor (IR)/insulin-like growth factor 1 receptor (IGF-1R) inhibitor derived from an extracellular signal-regulated kinase (ERK) inhibitor. J Biol Chem. 2013 Sep 27;288(39):28068-77. | ||||
REF 11 | Structural basis for recruitment of the adaptor protein APS to the activated insulin receptor. Mol Cell. 2003 Dec;12(6):1379-89. | ||||
REF 12 | Identification of a key element for hydrogen-bonding patterns between protein kinases and their inhibitors. Proteins. 2008 Dec;73(4):795-801. |
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.