Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
INSR_HUMAN
Ligand General Information  Top
Ligand Name Thiophosphoric acid o-((adenosyl-phospho)phospho)-s-acetamidyl-diester Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)N)O)O)N
InChI 1S/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
InChIKey ZAOVTTQZIXCKOL-JJNLEZRASA-N
PubChem Compound ID 5287416
Drug Binding Sites of Target  Top
PDB ID: 1RQQ      Crystal Structure of the Insulin Receptor Kinase in Complex with the SH2 Domain of APS
Method X-ray diffraction Resolution 2.60 Å Mutation Yes [1]
PDB Sequence
DEWEVSREKI
996
TLLRELGQGS
1006
FGMVYEGNAR
1016
DIIKGEAETR
1026
VAVKTVNESA
1036

SLRERIEFLN
1046
EASVMKGFTC
1056
HHVVRLLGVV
1066
SKGQPTLVVM
1076
ELMAHGDLKS
1086

YLRSLRPEAE
1096
NNPGRPPPTL
1106
QEMIQMAAEI
1116
ADGMAYLNAK
1126
KFVHRDLAAR
1136

NCMVAHDFTV
1146
KIGDFGMTRD
1156
IETDRKGGKG
1169
LLPVRWMAPE
1179
SLKDGVFTTS
1189

SDMWSFGVVL
1199
WEITSLAEQP
1209
YQGLSNEQVL
1219
KFVMDGGYLD
1229
QPDNCPERVT
1239

DLMRMCWQFN
1249
PNMRPTFLEI
1259
VNLLKDDLHP
1269
SFPEVSFFHS
1279
EENK
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU1077
2.865
LEU1078
3.781
MET1079
2.841
GLY1082
4.512
ASP1083
3.490
ASP1132
3.000
ARG1136
3.433
ASN1137
2.968
MET1139
3.200
ASP1150
2.741
PDB ID: 1GAG      CRYSTAL STRUCTURE OF THE INSULIN RECEPTOR KINASE IN COMPLEX WITH A BISUBSTRATE INHIBITOR
Method X-ray diffraction Resolution 2.70 Å Mutation Yes [2]
PDB Sequence
SSVFVPDEWE
990
VSREKITLLR
1000
ELGQGSFGMV
1010
YEGNARDIIK
1020
GEAETRVAVK
1030

TVNESASLRE
1040
RIEFLNEASV
1050
MKGFTCHHVV
1060
RLLGVVSKGQ
1070
PTLVVMELMA
1080

HGDLKSYLRS
1090
LRPEAENNPG
1100
RPPPTLQEMI
1110
QMAAEIADGM
1120
AYLNAKKFVH
1130

RDLAARNCMV
1140
AHDFTVKIGD
1150
FGMTRDIETD
1161
RKGGKGLLPV
1173
RWMAPESLKD
1183

GVFTTSSDMW
1193
SFGVVLWEIT
1203
SLAEQPYQGL
1213
SNEQVLKFVM
1223
DGGYLDQPDN
1233

CPERVTDLMR
1243
MCWQFNPKMR
1253
PTFLEIVNLL
1263
KDDLHPSFPE
1273
VSFFHSEENK
1283
Residue
Distance (Å)
LEU1002
3.252
GLY1003
3.998
GLN1004
3.949
GLY1005
3.142
SER1006
3.125
VAL1010
3.299
ALA1028
3.227
LYS1030
2.897
GLU1047
4.928
VAL1060
4.151
MET1076
4.296
GLU1077
3.030
Residue
Distance (Å)
LEU1078
3.946
MET1079
2.993
ALA1080
4.903
GLY1082
3.992
ASP1083
2.816
SER1086
4.892
ASP1132
3.097
ARG1136
3.297
ASN1137
2.898
MET1139
4.193
ASP1150
2.517
References  Top
REF 1 Structural basis for recruitment of the adaptor protein APS to the activated insulin receptor. Mol Cell. 2003 Dec;12(6):1379-89.
REF 2 Mechanism-based design of a protein kinase inhibitor. Nat Struct Biol. 2001 Jan;8(1):37-41.

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