Drugs Coral IR Extracellular Domain Coral IR Extracellular Domain Coral IR Extracellular Domain Coral IR Cytoplasmic Domain Coral IR Cytoplasmic Domain Coral IR Cytoplasmic Domain
Affinity coral (rank) Notes (location etc) Affinity human (rank) Affinity coral (rank) Notes (location etc) Affinity human (rank)
Ligands binding in the EC domain Ligands binding in the EC domain Ligands binding in the EC domain Ligands binding in the EC domain Ligands binding in the EC domain Ligands binding in the EC domain Ligands binding in the EC domain
1,2,3,4,6-penta-o-galloyl-D-glucopyranose
-9.9(4) -10.9(1)
Pose 4; Bonds with Pro308, Gly310, Lys324, Ile322, Ala289, Ile311, and Asn894. Many poses are near insulin binding pockets. Few are buried deep.
-11.4(1)
-8.8 (1)
Close to inhibitor binding site not buried deep in the pocket, No H-bond formation with TK domain
-9.2(1)
L-783,281 -9.4(1) Pose 1; Bonds with Lys127 and Val154. All other poses are buried deep and not near insulin binding pockets -9.2(1) -7.5(1) Bound away from the inhibitor binding site and not buried deep in the domain; H-bond with Gln1043 -8.4(1)
S597
-7.4(3) -7.0(9) -8.6(1)
Pose 3; Bonds with Arg482, Ala684, Ser683, Tyr481, Pro525, Glu527, Ile129, and Gln103 . Pose 9 is also near an insulin binding pocket. All other poses are buried deep and not near insulin binding pockets
-7.8(6) -8.3(1)
-7.4(1)
Bound away from the inhibitor binding site; H-bonds with Asn1001, Thr1148, Asp1150, Asn1131, Arg1130,
-8.3(1)
Thymolphthalein
-7.5(1)
All poses are buried deep and not near the insulin binding pocket
-7.7(6) -8.3(1)
-6.6(1)
Away from the inhibitor binding pocket, H-bond with Phe1138
-8.6(1)
4548g05 -9.0(1) All poses are buried deep and not near the insulin binding pocket -8.9(1) -8.9(1) Bound in the middle but away from inhibitor binding site, H-bonds with Asp1080, and Asn1083 -8.8(1)
Ligands binding to CP domain Ligands binding to CP domain Ligands binding to CP domain Ligands binding to CP domain Ligands binding to CP domain Ligands binding to CP domain Ligands binding to CP domain
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)
NA
NA
NA
-7.7(1)
Bound to the inhibitor binding pocket; H-bond with Leu999.
-7.8 (1)
5,8-diacetyloxy-2,3-dichloro-1,4-naphthoquinone
-5.8(1)
All poses are buried deep and not near the insulin binding pockets
-4.9(9) -5.7(1)
-6.1(1)
Bound to the inhibitor binding pocket and buried deep; No H-bond formation
-5.4(1)
TLK 16998
-9.3(1) -9.1(2,3) -8.9(4,5)
Pose 1; Bonds with Gly310, Ile311, Arg309, Lys324, GLu323, Ile322, Asn326, Ser336, Ile349, and Cys287. Poses 1-5 are near insulin binding pockets. Poses 6-9 are buried deep and not near insulin binding pockets.
-10.3(1)
-9.2(1)
Close to the inhibitor binding pocket, not buried deep, H-bond with Asp1150.
-8.4(1)
TLK 19780
-9.2(1)
All poses are buried deep and not near the insulin binding pockets
-9.0(4) -10.3(1)
-9.1(1)
Close to the inhibitor binding site, not buried deep; H-bond with Arg997, and Asn1001
-11.7(1)
TLK 19781
-9.1(1)
All poses are buried deep and not near the insulin binding pockets
-8.7(3) -9.8(1)
-8.6(1)
Close to the inhibitor binding site, not buried deep in the pocket, H-bonds with Asn1083, and Asp1080
-7.7(1)
Ligands binding to other diabetes targets (negative controls) Ligands binding to other diabetes targets (negative controls) Ligands binding to other diabetes targets (negative controls) Ligands binding to other diabetes targets (negative controls) Ligands binding to other diabetes targets (negative controls) Ligands binding to other diabetes targets (negative controls) Ligands binding to other diabetes targets (negative controls)
Glimepiride -8.3(1) All poses are buried deep and not near the insulin binding pocket -9.6(1) -7.7(1) Bound close to the inhibitor binding site, not buried deep in the pocket; H-bond with Leu999 -8.4(1)
Ursolic Acid
-8.7(1)
All poses are buried deep and not near the insulin binding pockets
-8.7(4) -8.9(1)
-8.0(1)
Bound away from the inhibitor binding pocket, not buried deep; no H-bond formation
-8.3(1)
Sitagliptin -7.1(1,3) -9.0(1) Bound to the inhibitor binding site; H-bond with Gly1000 -7-2(1)
Diazoxide -6.2(1) All poses are buried deep and not near the insulin binding pockets -6.0(1) -6.0(1) Bound to the inhibitor binding site; No-H bond formation -6.0(1)
Metformin -4.7(1) All poses are buried deep and not near the insulin binding pockets -4.2(1) 5.5(1) Bound to the inhibitor binding pocket; H-bond formation with Thr1148, and Asp1144 -5.0(1)
Miglitol -5.3(1) All poses are buried deep and not near the insulin binding pockets -5.0(1) NA Did not dock. NA
Pioglitazone
-4.9(1)
All poses are buried deep and not near the insulin binding pockets
-5.7(7) -6.6(1)
-7.7(1)
Bound to the inhibitor binding site; H-bond with Thr1148
-6.5(1)
Repaglinide -6.4(1) All poses are buried deep and not near the insulin binding pockets -7.2(1) -6.3(1) Away from the inhibitor binding site; H-bond formation Glu1044 -7.4 (1)