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 T82841 Target Info
Target Name Insulin (INS)
Synonyms Insulin
Target Type Successful Target
Gene Name INS
UniProt ID
INS_HUMAN
Ligand General Information  Top
Ligand Name m-Cresol Ligand Info
Canonical SMILES CC1=CC(=CC=C1)O
InChI 1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChIKey RLSSMJSEOOYNOY-UHFFFAOYSA-N
PubChem Compound ID 342
Drug Binding Sites of Target  Top
PDB ID: 1ZEH      STRUCTURE OF INSULIN
Method X-ray diffraction Resolution 1.50 Å Mutation Yes [1]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTDKT
30
Residue [Chain]
Distance (Å)
CYS6[A]
2.541
CYS7[A]
4.719
SER9[A]
3.487
ILE10[A]
3.443
CYS11[A]
2.799
Residue [Chain]
Distance (Å)
LEU16[A]
4.031
CYS7[B]
3.779
HIS10[B]
3.768
LEU11[B]
3.516
ALA14[B]
3.588
PDB ID: 2OMG      Structure of human insulin cocrystallized with protamine and urea
Method X-ray diffraction Resolution 1.52 Å Mutation No [2]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTP
Residue [Chain]
Distance (Å)
CYS6[A]
2.433
CYS7[A]
4.612
SER9[A]
3.873
ILE10[A]
3.524
CYS11[A]
2.966
Residue [Chain]
Distance (Å)
LEU16[A]
3.914
CYS7[B]
3.759
HIS10[B]
4.184
LEU11[B]
3.505
ALA14[B]
3.774
PDB ID: 6NWV      Insulin Lispro Analog
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [3]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTK
Residue [Chain]
Distance (Å)
CYS6[A]
2.487
CYS7[A]
4.714
SER9[A]
3.398
ILE10[A]
3.226
CYS11[A]
2.958
Residue [Chain]
Distance (Å)
LEU16[A]
3.909
CYS7[B]
4.092
HIS10[B]
4.396
LEU11[B]
3.270
ALA14[B]
3.858
PDB ID: 1EV3      Structure of the rhombohedral form of the M-cresol/insulin R6 hexamer
Method X-ray diffraction Resolution 1.78 Å Mutation No [4]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTP
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRS or .CRS2 or .CRS3 or :3CRS;style chemicals stick;color identity;select .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:16 or .B:7 or .B:10 or .B:11 or .B:14; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.523
CYS7[A]
4.729
SER9[A]
3.813
ILE10[A]
3.370
CYS11[A]
2.994
Residue [Chain]
Distance (Å)
LEU16[A]
3.682
CYS7[B]
3.914
HIS10[B]
3.988
LEU11[B]
3.510
ALA14[B]
3.766
PDB ID: 4GBC      Crystal structure of aspart insulin at pH 6.5
Method X-ray diffraction Resolution 1.78 Å Mutation Yes [5]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTDK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRS or .CRS2 or .CRS3 or :3CRS;style chemicals stick;color identity;select .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:16 or .A:3 or .B:7 or .B:10 or .B:11 or .B:14 or .B:26 or .B:27 or .B:28 or .B:29; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.671
CYS7[A]
4.867
SER9[A]
3.600
ILE10[A]
3.456
CYS11[A]
2.851
LEU16[A]
3.645
VAL3[A]
3.279
CYS7[B]
4.051
Residue [Chain]
Distance (Å)
HIS10[B]
3.756
LEU11[B]
3.419
ALA14[B]
3.380
TYR26[B]
3.535
THR27[B]
4.064
ASP28[B]
2.864
LYS29[B]
3.931
PDB ID: 4GBN      Crystal structure of aspart insulin at pH 6.5
Method X-ray diffraction Resolution 1.87 Å Mutation Yes [5]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTDK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRS or .CRS2 or .CRS3 or :3CRS;style chemicals stick;color identity;select .A:3 or .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:16 or .B:7 or .B:10 or .B:11 or .B:14 or .B:26 or .B:27 or .B:28 or .B:29; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
VAL3[A]
3.486
CYS6[A]
2.515
CYS7[A]
4.658
SER9[A]
3.558
ILE10[A]
3.572
CYS11[A]
2.925
LEU16[A]
3.554
CYS7[B]
4.210
Residue [Chain]
Distance (Å)
HIS10[B]
3.728
LEU11[B]
3.237
ALA14[B]
3.407
TYR26[B]
3.644
THR27[B]
3.703
ASP28[B]
3.555
LYS29[B]
4.491
PDB ID: 1EV6      Structure of the monoclinic form of the M-cresol/insulin R6 hexamer
Method X-ray diffraction Resolution 1.90 Å Mutation No [4]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTPK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRS or .CRS2 or .CRS3 or :3CRS;style chemicals stick;color identity;select .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:13 or .A:14 or .A:16 or .A:17 or .B:7 or .B:10 or .B:11 or .B:14 or .B:18; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.668
CYS7[A]
4.875
SER9[A]
3.794
ILE10[A]
3.434
CYS11[A]
2.813
LEU13[A]
3.250
TYR14[A]
3.189
Residue [Chain]
Distance (Å)
LEU16[A]
3.888
GLU17[A]
4.463
CYS7[B]
4.078
HIS10[B]
4.031
LEU11[B]
3.481
ALA14[B]
3.550
VAL18[B]
4.980
PDB ID: 6GNQ      Monoclinic crystalline form of human insulin, complexed with meta-cresol
Method X-ray diffraction Resolution 2.20 Å Mutation No [6]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTPKT
30
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRS or .CRS2 or .CRS3 or :3CRS;style chemicals stick;color identity;select .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:13 or .A:16 or .B:7 or .B:10 or .B:11 or .B:14; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.541
CYS7[A]
4.727
SER9[A]
3.614
ILE10[A]
3.512
CYS11[A]
2.862
LEU13[A]
4.846
Residue [Chain]
Distance (Å)
LEU16[A]
3.966
CYS7[B]
3.880
HIS10[B]
3.974
LEU11[B]
3.688
ALA14[B]
3.429
PDB ID: 4GBK      Crystal structure of aspart insulin at pH 8.5
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [5]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTDK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRS or .CRS2 or .CRS3 or :3CRS;style chemicals stick;color identity;select .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:16 or .A:3 or .B:7 or .B:10 or .B:11 or .B:14 or .B:26 or .B:27 or .B:28 or .B:29; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.561
CYS7[A]
4.249
SER9[A]
3.940
ILE10[A]
4.052
CYS11[A]
3.238
LEU16[A]
4.105
VAL3[A]
3.150
CYS7[B]
4.338
Residue [Chain]
Distance (Å)
HIS10[B]
3.650
LEU11[B]
4.339
ALA14[B]
3.616
TYR26[B]
3.272
THR27[B]
3.405
ASP28[B]
3.070
LYS29[B]
4.596
PDB ID: 4GBI      Crystal structure of aspart insulin at pH 6.5
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [5]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTDK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRS or .CRS2 or .CRS3 or :3CRS;style chemicals stick;color identity;select .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:16 or .A:3 or .B:7 or .B:10 or .B:11 or .B:14 or .B:26 or .B:27 or .B:28 or .B:29; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.410
CYS7[A]
4.438
SER9[A]
3.355
ILE10[A]
3.575
CYS11[A]
2.857
LEU16[A]
3.885
VAL3[A]
3.936
CYS7[B]
4.233
Residue [Chain]
Distance (Å)
HIS10[B]
3.587
LEU11[B]
3.415
ALA14[B]
3.740
TYR26[B]
3.686
THR27[B]
4.256
ASP28[B]
2.544
LYS29[B]
3.736
PDB ID: 4GBL      Crystal structure of aspart insulin at pH 8.5
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [5]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTDK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRS or .CRS2 or .CRS3 or :3CRS;style chemicals stick;color identity;select .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:16 or .A:3 or .B:7 or .B:10 or .B:11 or .B:14 or .B:26 or .B:27 or .B:28 or .B:29; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.367
CYS7[A]
4.432
SER9[A]
3.830
ILE10[A]
3.516
CYS11[A]
2.968
LEU16[A]
4.279
VAL3[A]
3.806
CYS7[B]
4.392
Residue [Chain]
Distance (Å)
HIS10[B]
3.594
LEU11[B]
2.994
ALA14[B]
3.963
TYR26[B]
3.396
THR27[B]
3.437
ASP28[B]
3.005
LYS29[B]
4.554
PDB ID: 1UZ9      Crystallographic and solution studies of N-lithocholyl insulin: a new generation of prolonged-acting insulins.
Method X-ray diffraction Resolution 1.60 Å Mutation No [7]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTP
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRS or .CRS2 or .CRS3 or :3CRS;style chemicals stick;color identity;select .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:13 or .A:16 or .B:7 or .B:10 or .B:11 or .B:14; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.682
CYS7[A]
4.868
SER9[A]
4.007
ILE10[A]
3.531
CYS11[A]
2.888
LEU13[A]
4.299
Residue [Chain]
Distance (Å)
LEU16[A]
3.708
CYS7[B]
3.956
HIS10[B]
4.095
LEU11[B]
3.563
ALA14[B]
3.861
References  Top
REF 1 Interactions of phenol and m-cresol in the insulin hexamer, and their effect on the association properties of B28 pro --> Asp insulin analogues. Biochemistry. 1998 Aug 18;37(33):11516-23.
REF 2 Structural characterization of insulin NPH formulations. Eur J Pharm Sci. 2007 Apr;30(5):414-23.
REF 3 Crystal structure of Lispro hexameric insulin analog
REF 4 R6 hexameric insulin complexed with m-cresol or resorcinol. Acta Crystallogr D Biol Crystallogr. 2000 Dec;56(Pt 12):1541-8.
REF 5 A T3R3 hexamer of the human insulin variant B28Asp. Biophys Chem. 2013 Mar-Apr;173-174:1-7.
REF 6 Monoclinic crystalline form of human insulin, complexed with meta-cresol
REF 7 Crystallographic and solution studies of N-lithocholyl insulin: a new generation of prolonged-acting human insulins. Biochemistry. 2004 May 25;43(20):5987-95.

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