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 Resorcinol Ligand Info
Canonical SMILES C1=CC(=CC(=C1)O)O
InChI 1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKey GHMLBKRAJCXXBS-UHFFFAOYSA-N
PubChem Compound ID 5054
Drug Binding Sites of Target  Top
PDB ID: 2OMH      Structure of human insulin cocrystallized with ARG-12 peptide in presence of urea
Method X-ray diffraction Resolution 1.36 Å Mutation No [1]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTP
Residue [Chain]
Distance (Å)
CYS6[A]
2.596
CYS7[A]
4.798
SER9[A]
3.635
ILE10[A]
3.383
CYS11[A]
2.851
Residue [Chain]
Distance (Å)
LEU16[A]
3.845
CYS7[B]
3.951
HIS10[B]
4.014
LEU11[B]
3.473
ALA14[B]
3.613
PDB ID: 3ZU1      Structure of LysB29(Nepsilon omega-carboxyheptadecanoyl) des(B30) Human Insulin
Method X-ray diffraction Resolution 1.60 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]
2.385
CYS7[A]
3.364
SER9[A]
3.336
ILE10[A]
2.544
CYS11[A]
1.288
SER12[A]
4.895
Residue [Chain]
Distance (Å)
LEU13[A]
4.996
LEU16[A]
2.731
CYS7[B]
3.161
HIS10[B]
2.610
LEU11[B]
2.520
ALA14[B]
2.309
PDB ID: 2OLY      Structure of human insulin in presence of urea at pH 7.0
Method X-ray diffraction Resolution 1.70 Å Mutation No [3]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTP
Residue [Chain]
Distance (Å)
CYS6[A]
2.600
CYS7[A]
4.813
SER9[A]
3.647
ILE10[A]
3.470
CYS11[A]
2.851
LEU16[A]
4.021
VAL12[B]
4.767
GLU13[B]
2.448
Residue [Chain]
Distance (Å)
ALA14[B]
4.457
TYR16[B]
3.340
LEU17[B]
3.760
CYS7[B]
3.913
HIS10[B]
3.709
LEU11[B]
3.508
ALA14[B]
3.505
PDB ID: 2OLZ      Structure of human insulin in presence of thiocyanate at pH 7.0
Method X-ray diffraction Resolution 1.70 Å Mutation No [3]
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 .RCO or .RCO2 or .RCO3 or :3RCO;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]
2.603
CYS7[A]
4.815
SER9[A]
3.553
ILE10[A]
3.523
CYS11[A]
2.897
LEU13[A]
4.932
Residue [Chain]
Distance (Å)
LEU16[A]
3.837
CYS7[B]
4.038
HIS10[B]
3.790
LEU11[B]
3.523
ALA14[B]
3.506
PDB ID: 1EVR      The structure of the resorcinol/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 .RCO or .RCO2 or .RCO3 or :3RCO;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 or .B:3 or .B:6; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.551
CYS7[A]
4.748
SER9[A]
3.521
ILE10[A]
3.476
CYS11[A]
2.862
LEU13[A]
3.685
TYR14[A]
4.268
LEU16[A]
4.158
Residue [Chain]
Distance (Å)
GLU17[A]
2.533
CYS7[B]
3.991
HIS10[B]
3.956
LEU11[B]
3.412
ALA14[B]
3.653
VAL18[B]
4.971
ASN3[B]
3.380
LEU6[B]
3.322
PDB ID: 2OM1      Structure of human insulin in presence of thiocyanate at pH 6.5
Method X-ray diffraction Resolution 1.97 Å Mutation No [3]
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 .RCO or .RCO2 or .RCO3 or :3RCO;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]
2.531
CYS7[A]
4.722
SER9[A]
3.686
ILE10[A]
3.252
CYS11[A]
2.736
Residue [Chain]
Distance (Å)
LEU16[A]
4.013
CYS7[B]
3.928
HIS10[B]
3.806
LEU11[B]
3.684
ALA14[B]
3.473
PDB ID: 1QIZ      HUMAN INSULIN HEXAMERS WITH CHAIN B HIS MUTATED TO TYR COMPLEXED WITH RESORCINOL
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [5]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQYLCGSH
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 .RCO or .RCO2 or .RCO3 or :3RCO;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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.758
CYS7[A]
4.973
SER9[A]
3.494
ILE10[A]
3.388
CYS11[A]
2.852
Residue [Chain]
Distance (Å)
LEU16[A]
4.306
CYS7[B]
3.998
HIS10[B]
3.830
LEU11[B]
3.567
ALA14[B]
3.522
PDB ID: 2OM0      Structure of human insulin in presence of urea at pH 6.5
Method X-ray diffraction Resolution 2.05 Å Mutation No [3]
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 .RCO or .RCO2 or .RCO3 or :3RCO;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]
2.654
CYS7[A]
4.843
SER9[A]
3.842
ILE10[A]
3.356
CYS11[A]
2.780
Residue [Chain]
Distance (Å)
LEU16[A]
3.810
CYS7[B]
3.865
HIS10[B]
3.981
LEU11[B]
3.467
ALA14[B]
3.344
PDB ID: 2OMI      Structure of human insulin cocrystallized with protamine
Method X-ray diffraction Resolution 2.24 Å Mutation No [1]
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 .RCO or .RCO2 or .RCO3 or :3RCO;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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.552
CYS7[A]
4.700
SER9[A]
3.675
ILE10[A]
3.354
CYS11[A]
2.615
Residue [Chain]
Distance (Å)
LEU16[A]
3.937
CYS7[B]
3.976
HIS10[B]
4.012
LEU11[B]
3.578
ALA14[B]
3.659
PDB ID: 4AJX      Ligand controlled assembly of hexamers, dihexamers, and linear multihexamer structures by an engineered acylated insulin
Method X-ray diffraction Resolution 1.20 Å Mutation No [6]
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 .RCO or .RCO2 or .RCO3 or :3RCO;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]
2.647
CYS7[A]
4.280
SER9[A]
3.749
ILE10[A]
2.618
CYS11[A]
2.053
LEU13[A]
4.398
Residue [Chain]
Distance (Å)
LEU16[A]
3.210
CYS7[B]
3.967
HIS10[B]
3.194
LEU11[B]
2.914
ALA14[B]
3.112
PDB ID: 2W44      Structure DeltaA1-A4 insulin
Method X-ray diffraction Resolution 2.00 Å Mutation No [7]
PDB Sequence
> Chain A
QCCTSICSLY
14
QLENYCN
> 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 .RCO or .RCO2 or .RCO3 or :3RCO;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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue [Chain]
Distance (Å)
CYS6[A]
2.571
CYS7[A]
4.636
SER9[A]
3.849
ILE10[A]
3.527
CYS11[A]
2.808
LEU13[A]
4.754
Residue [Chain]
Distance (Å)
LEU16[A]
3.983
CYS7[B]
3.933
HIS10[B]
4.041
LEU11[B]
3.850
ALA14[B]
3.531
References  Top
REF 1 Structural characterization of insulin NPH formulations. Eur J Pharm Sci. 2007 Apr;30(5):414-23.
REF 2 Structure of Lysb29(Nepsilon Omega-Carboxyheptadecanoyl) Des(B30) Human Insulin
REF 3 Crystallographic characterization of two novel crystal forms of human insulin induced by chaotropic agents and a shift in pH. BMC Struct Biol. 2007 Dec 19;7:83.
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 Structural consequences of the B5 histidine --> tyrosine mutation in human insulin characterized by X-ray crystallography and conformational analysis. Biochemistry. 1999 Sep 14;38(37):12041-51.
REF 6 Ligand-controlled assembly of hexamers, dihexamers, and linear multihexamer structures by the engineered acylated insulin degludec. Biochemistry. 2013 Jan 15;52(2):295-309.
REF 7 Kinetic evidence for the sequential association of insulin binding sites 1 and 2 to the insulin receptor and the influence of receptor isoform. Biochemistry. 2010 Jul 27;49(29):6234-46.

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