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 T98155 Target Info
Target Name HUMAN interleukin-1 beta (IL1B)
Synonyms IL1F2; IL-1beta; IL-1 beta; Catabolin
Gene Name IL1B
Biochemical Class Cytokine: interleukin
UniProt ID
IL1B_HUMAN
Ligand General Information  Top
Ligand Name 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide Ligand Info
Canonical SMILES CCNC(=O)CN1CC(OCC1C)C
InChI 1S/C10H20N2O2/c1-4-11-10(13)6-12-5-9(3)14-7-8(12)2/h8-9H,4-7H2,1-3H3,(H,11,13)/t8-,9+/m0/s1
InChIKey YXUGPUQOOJOCPJ-DTWKUNHWSA-N
PubChem Compound ID 94066300
Drug Binding Sites of Target  Top
PDB ID: 5R8K      PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA
Method X-ray diffraction Resolution 1.47 Å Mutation No [1]
PDB Sequence
APVRSLNCTL
10
RDSQQKSLVM
20
SGPYELKALH
30
LQGQDMEQQV
40
VFSMSFVQGE
50

ESNDKIPVAL
60
GLKEKNLYLS
70
CVLKDDKPTL
80
QLESVDPKNY
90
PKKKMEKRFV
100

FNKIEINNKL
110
EFESAQFPNW
120
YISTSQAENM
130
PVFLGGTKGG
140
QDITDFTMQF
150

VS
Residue
Distance (Å)
MET20
3.537
GLU37
3.361
GLN38
4.242
GLN39
3.295
VAL40
3.467
Residue
Distance (Å)
VAL41
2.924
LEU62
3.746
LYS63
3.876
LYS65
3.739
PDB ID: 5R8J      PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA
Method X-ray diffraction Resolution 1.62 Å Mutation No [1]
PDB Sequence
APVRSLNCTL
10
RDSQQKSLVM
20
SGPYELKALH
30
LQGQDMEQQV
40
VFSMSFVQGE
50

ESNDKIPVAL
60
GLKEKNLYLS
70
CVLKDDKPTL
80
QLESVDPKNY
90
PKKKMEKRFV
100

FNKIEINNKL
110
EFESAQFPNW
120
YISTSQAENM
130
PVFLGGTKGG
140
QDITDFTMQF
150

VS
Residue
Distance (Å)
MET20
3.048
GLU37
3.900
GLN38
3.717
GLN39
3.508
VAL40
3.724
Residue
Distance (Å)
VAL41
3.023
LEU62
3.750
LYS63
3.904
LYS65
3.247
References  Top
REF 1 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1beta-IL1R and p38Alpha-TAB1 Complexes. J Med Chem. 2020 Jul 23;63(14):7559-7568.

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