Binding Site Information of Target

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Target 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
Drug Binding Sites of Target  Top
Ligand Name: Urea Ligand Info
Structure Description Structure of human insulin cocrystallized with ARG-12 peptide in presence of urea PDB:2OMH
Method X-ray diffraction Resolution 1.36 Å Mutation No [1]
PDB Sequence
GIVEQCCTSI
10
CSLYQLENYC
20
N
Residue
Distance (Å)
GLN5
2.873
CYS6
4.754
SER9
3.432
Residue
Distance (Å)
ILE10
3.319
CYS11
3.425
GLN15
3.598
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Ligand Name: Arginine Ligand Info
Structure Description Human insulin in complex with serotonin and arginine PDB:5MT9
Method X-ray diffraction Resolution 1.88 Å Mutation No [2]
PDB Sequence
HLCGSHLVEA
14
LYLVCGERGF
24
FYTPK
Residue
Distance (Å)
HIS5
2.715
LEU6
3.263
CYS7
2.904
HIS10
2.645
Residue
Distance (Å)
LEU11
4.562
GLU13
2.386
ALA14
3.963
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Ligand Name: Formamide Ligand Info
Structure Description Structure of human insulin cocrystallized with protamine and urea PDB:2OMG
Method X-ray diffraction Resolution 1.52 Å Mutation No [1]
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 .ARF or .ARF2 or .ARF3 or :3ARF;style chemicals stick;color identity;select .A:1 or .A:2 or .A:4 or .A:5 or .A:19 or .B:1 or .B:2; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY1[A]
1.737
ILE2[A]
4.654
GLU4[A]
3.717
GLN5[A]
3.200
Residue
Distance (Å)
TYR19[A]
4.455
PHE1[B]
1.597
VAL2[B]
4.059
Ligand Name: Resorcinol Ligand Info
Structure Description Ligand controlled assembly of hexamers, dihexamers, and linear multihexamer structures by an engineered acylated insulin PDB:4AJX
Method X-ray diffraction Resolution 1.20 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
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
Distance (Å)
LEU16[A]
3.210
CYS7[B]
3.967
HIS10[B]
3.194
LEU11[B]
2.914
ALA14[B]
3.112
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Ligand Name: Myristic acid Ligand Info
Structure Description STRUCTURE OF INSULIN PDB:1XDA
Method X-ray diffraction Resolution 1.80 Å Mutation No [4]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTPK
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MYR or .MYR2 or .MYR3 or :3MYR;style chemicals stick;color identity;select .A:3 or .A:4 or .A:7 or .A:8 or .B:1 or .B:3 or .B:4 or .B:7 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
Distance (Å)
VAL3[A]
3.618
GLU4[A]
2.930
CYS7[A]
3.642
THR8[A]
4.262
PHE1[B]
4.065
Residue
Distance (Å)
ASN3[B]
3.039
GLN4[B]
2.750
CYS7[B]
4.029
PRO28[B]
4.482
LYS29[B]
1.248
Ligand Name: (2S,4S)-4-fluoropyrrolidine-2-carboxylic acid Ligand Info
Structure Description Insulin with proline analog FzP at position B28 in the R6 state PDB:5UQA
Method X-ray diffraction Resolution 1.31 Å Mutation No [5]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTKT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FB or .4FB2 or .4FB3 or :34FB;style chemicals stick;color identity;select .A:3 or .B:4 or .B:26 or .B:27 or .B:29 or .B:30; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL3[A]
4.790
GLN4[B]
4.645
TYR26[B]
3.467
Residue
Distance (Å)
THR27[B]
1.331
LYS29[B]
1.332
THR30[B]
3.238
Ligand Name: m-Cresol Ligand Info
Structure Description STRUCTURE OF INSULIN PDB:1ZEH
Method X-ray diffraction Resolution 1.50 Å Mutation Yes [6]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTDKT
30
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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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
CYS6[A]
2.541
CYS7[A]
4.719
SER9[A]
3.487
ILE10[A]
3.443
CYS11[A]
2.799
Residue
Distance (Å)
LEU16[A]
4.031
CYS7[B]
3.779
HIS10[B]
3.768
LEU11[B]
3.516
ALA14[B]
3.588
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Ligand Name: Acetone Ligand Info
Structure Description Four-Disulfide Insulin Analog A22/B22 PDB:6TYH
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [7]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
NC
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ECGFFYTP
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACN or .ACN2 or .ACN3 or :3ACN;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:16 or .A:7 or .B:18 or .B:3 or .B:4 or .B:6 or .B:7; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
CYS11[A]
4.900
SER12[A]
4.103
LEU13[A]
3.363
LEU16[A]
3.622
CYS7[A]
4.259
Residue
Distance (Å)
VAL18[B]
3.520
ASN3[B]
3.042
GLN4[B]
4.562
LEU6[B]
4.410
CYS7[B]
3.797
Ligand Name: Isothiocyanic acid Ligand Info
Structure Description Monoclinic crystalline form of human insulin, complexed with meta-cresol PDB:6GNQ
Method X-ray diffraction Resolution 2.20 Å Mutation No [8]
PDB Sequence
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 .IS8 or .IS82 or .IS83 or :3IS8;style chemicals stick;color identity;select .B:3 or .B:6 or .B:10; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ASN3
4.690
LEU6
3.716
Residue
Distance (Å)
HIS10
3.362
Ligand Name: N-(16-Carboxyhexadecanoyl)-L-Glutamic Acid Ligand Info
Structure Description Ligand controlled assembly of hexamers, dihexamers, and linear multihexamer structures by an engineered acylated insulin PDB:4AJX
Method X-ray diffraction Resolution 1.20 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 .16E or .16E2 or .16E3 or :316E;style chemicals stick;color identity;select .A:1 or .A:4 or .A:5 or .A:14 or .A:15 or .A:18 or .B:29; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY1[A]
3.478
GLU4[A]
4.728
GLN5[A]
4.229
TYR14[A]
4.469
Residue
Distance (Å)
GLN15[A]
2.748
ASN18[A]
2.240
LYS29[B]
1.401
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Ligand Name: (2S)-2-Amino-6-({(4R)-4-[(10R,13S)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[A]phenanthren-17-YL]pentanoyl}amino)hexanoic acid Ligand Info
Structure Description Crystallographic and solution studies of N-lithocholyl insulin: a new generation of prolonged-acting insulins. PDB:1UZ9
Method X-ray diffraction Resolution 1.60 Å Mutation No [9]
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 .UZ9 or .UZ92 or .UZ93 or :3UZ9;style chemicals stick;color identity;select .A:1 or .A:2 or .B:1 or .B:27 or .B:28; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY1[A]
3.983
ILE2[A]
4.995
PHE1[B]
4.285
Residue
Distance (Å)
THR27[B]
2.899
PRO28[B]
1.338
Ligand Name: KUT [2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl] Ligand Info
Structure Description Crystal structure of zinc free A14E, B25H, B29K(N(eps)-[2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl]), desB27, desB30 human insulin PDB:6S4J
Method X-ray diffraction Resolution 1.50 Å Mutation Yes [10]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLEQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFHYPK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KUT or .KUT2 or .KUT3 or :3KUT;style chemicals stick;color identity;select .A:21 or .B:12 or .B:16 or .B:24 or .B:25 or .B:26 or .B:27 or .B:28; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ASN21[A]
2.325
VAL12[B]
2.507
TYR16[B]
2.798
PHE24[B]
2.217
Residue
Distance (Å)
HIS25[B]
2.361
TYR26[B]
1.914
PRO27[B]
4.725
LYS28[B]
0.756
References  Top
REF 1 Structural characterization of insulin NPH formulations. Eur J Pharm Sci. 2007 Apr;30(5):414-23.
REF 2 Computational and structural evidence for neurotransmitter-mediated modulation of the oligomeric states of human insulin in storage granules. J Biol Chem. 2017 May 19;292(20):8342-8355.
REF 3 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 4 Crystal structure of a prolonged-acting insulin with albumin-binding properties. Biochemistry. 1997 Mar 11;36(10):2826-31.
REF 5 Insulin with proline analog FzP at position B28 in the R6 state
REF 6 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 7 Novel four-disulfide insulin analog with high aggregation stability and potency. Chem Sci. 2019 Nov 5;11(1):195-200.
REF 8 Monoclinic crystalline form of human insulin, complexed with meta-cresol
REF 9 Crystallographic and solution studies of N-lithocholyl insulin: a new generation of prolonged-acting human insulins. Biochemistry. 2004 May 25;43(20):5987-95.
REF 10 Molecular engineering of safe and efficacious oral basal insulin. Nat Commun. 2020 Jul 27;11(1):3746.

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