|
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) |