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 N-(16-Carboxyhexadecanoyl)-L-Glutamic Acid Ligand Info
Canonical SMILES C(CCCCCCCC(=O)O)CCCCCCC(=O)NC(CCC(=O)O)C(=O)O
InChI 1S/C21H37NO7/c23-18(22-17(21(28)29)15-16-20(26)27)13-11-9-7-5-3-1-2-4-6-8-10-12-14-19(24)25/h17H,1-16H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/t17-/m0/s1
InChIKey SGIVALYPXQHYAY-KRWDZBQOSA-N
PubChem Compound ID 90819887
Drug Binding Sites of Target  Top
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 [1]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTPK
Residue [Chain]
Distance (Å)
GLY1[A]
3.478
GLU4[A]
4.728
GLN5[A]
4.229
TYR14[A]
4.469
Residue [Chain]
Distance (Å)
GLN15[A]
2.748
ASN18[A]
2.240
LYS29[B]
1.401
PDB ID: 4AKJ      Ligand controlled assembly of hexamers, dihexamers, and linear multihexamer structures by an engineered acylated insulin
Method X-ray diffraction Resolution 2.01 Å Mutation No [1]
PDB Sequence
> Chain A
GIVEQCCTSI
10
CSLYQLENYC
20
N
> Chain B
FVNQHLCGSH
10
LVEALYLVCG
20
ERGFFYTPK
Residue [Chain]
Distance (Å)
GLY1[A]
4.746
GLU4[A]
3.142
GLN5[A]
3.139
Residue [Chain]
Distance (Å)
GLN15[A]
4.061
ASN18[A]
3.947
LYS29[B]
1.450
References  Top
REF 1 Ligand-controlled assembly of hexamers, dihexamers, and linear multihexamer structures by the engineered acylated insulin degludec. Biochemistry. 2013 Jan 15;52(2):295-309.

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