Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T22095 Target Info
Target Name Interleukin-17 (IL17)
Synonyms Interleukin-17A; IL-17A; IL-17; Cytotoxic T-lymphocyte-associated antigen 8; Cytotoxic T lymphocyte-associated antigen 8; CTLA8; CTLA-8
Target Type Successful Target
Gene Name IL17A
Biochemical Class Cytokine: interleukin
UniProt ID
IL17_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: (9's,17'r)-6'-Chloro-N-Methyl-9'-{[(1-Methyl-1h-Pyrazol-5-Yl)carbonyl]amino}-10',19'-Dioxo-2'-Oxa-11',18'-Diazaspiro[cyclopentane-1,21'-Tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-Nonaene-17'-Carboxamide Ligand Info
Structure Description Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists PDB:5HI4
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
RSSDYYNRST
48
SPWNLHRNED
58
PERYPSVIWE
68
AKCRHLGCIN
78
ADGNVDYHMN
88

SVPIQQEILV
98
LRREPPPNSF
110
RLEKILVSVG
120
CTCVTPIVH
Residue
Distance (Å)
TYR62
2.609
PRO63
2.957
VAL65
3.730
ILE66
3.061
TRP67
2.819
GLN94
4.257
GLU95
2.731
Residue
Distance (Å)
ILE96
2.874
LEU97
2.276
VAL98
3.116
LEU99
2.839
LEU112
3.712
VAL117
4.929
Ligand Name: (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid Ligand Info
Structure Description IL17A homodimer bound to Compound 7 PDB:8DYG
Method X-ray diffraction Resolution 1.49 Å Mutation Yes [2]
PDB Sequence
TVMVNPKRSS
64
DYYNRSTSPW
74
NLHRNEDPER
84
YPSVIWEAKC
94
RHLGCINADG
104

NVDYHMNSVP
114
IQQEILVLRR
124
ESFRLEKILV
140
SVGCTCVTPI
150
VHH
Residue
Distance (Å)
ASN68
4.607
ARG69
3.623
SER70
3.629
THR71
3.932
ILE100
3.403
Residue
Distance (Å)
ASN101
3.064
ALA102
3.136
ASP103
3.644
GLY104
3.339
Ligand Name: (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine Ligand Info
Structure Description IL17A homodimer bound to Compound 6 PDB:8DYH
Method X-ray diffraction Resolution 1.94 Å Mutation Yes [2]
PDB Sequence
TVMVNLPKRS
63
SDYYNRSTSP
73
WNLHRNEDPE
83
RYPSVIWEAK
93
CRHLGCINAD
103

GNVDYHMNSV
113
PIQQEILVLR
123
RFRLEKILVS
141
VGCTCVTPIV
151
HH
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U5X or .U5X2 or .U5X3 or :3U5X;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:71 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ASN68
3.999
ARG69
3.057
SER70
2.886
THR71
2.937
ILE100
2.469
Residue
Distance (Å)
ASN101
3.200
ALA102
2.785
ASP103
3.555
GLY104
3.222
Ligand Name: 3-[[2-[2-[2-[2-[2-[(3-Carboxy-5-quinolin-4-ylanilino)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-(5,8-dihydroquinolin-4-yl)benzoic acid Ligand Info
Structure Description IL17A homodimer bound to Compound 10 PDB:8DYF
Method X-ray diffraction Resolution 2.02 Å Mutation Yes [2]
PDB Sequence
TVMVNLNIHN
53
RNTSDYYNRS
70
TSPWNLHRNE
80
DPERYPSVIW
90
EAKCRHLGCI
100

NADGNVDYHM
110
NSVPIQQEIL
120
VLRREPPHSP
130
NSFRLEKILV
140
SVGCTCVTPI
150

VH
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U5I or .U5I2 or .U5I3 or :3U5I;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:71 or .A:99 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:107 or .A:109 or .A:110 or .A:146 or .A:148 or .A:151; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ASN68
4.568
ARG69
3.570
SER70
3.772
THR71
3.697
CYS99
3.743
ILE100
2.832
ASN101
3.334
ALA102
3.426
Residue
Distance (Å)
ASP103
4.180
GLY104
3.494
ASP107
3.492
HIS109
3.049
MET110
3.554
CYS146
4.118
THR148
3.611
VAL151
4.158
Ligand Name: (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine Ligand Info
Structure Description IL17A homodimer bound to Compound 5 PDB:8DYI
Method X-ray diffraction Resolution 2.28 Å Mutation Yes [2]
PDB Sequence
RTVMVNLPKR
62
SSDYYNRSTS
72
PWNLHRNEDP
82
ERYPSVIWEA
92
KCRHLGCINA
102

DGNVDYHMNS
112
VPIQQEILVL
122
RFRLEKILVS
141
VGCTCVTPIV
151
H
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U6C or .U6C2 or .U6C3 or :3U6C;style chemicals stick;color identity;select .A:69 or .A:70 or .A:71 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG69
4.039
SER70
3.552
THR71
3.338
ILE100
2.133
Residue
Distance (Å)
ASN101
2.764
ALA102
2.787
ASP103
2.548
GLY104
3.496
Ligand Name: (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid Ligand Info
Structure Description IL-17A in complex with small molecule modulators PDB:7AMG
Method X-ray diffraction Resolution 3.18 Å Mutation No [3]
PDB Sequence
PRTVMVNLNI
28
HNRNSSDYYN
45
RSTSPWNLHR
55
NEDPERYPSV
65
IWEAKCRHLG
75

CINADGNVDY
85
HMNSVPIQQE
95
ILVLRREPPH
105
CPNSFRLEKI
115
LVSVGCTCVT
125

PI
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RMQ or .RMQ2 or .RMQ3 or :3RMQ;style chemicals stick;color identity;select .A:26 or .A:62 or .A:63 or .A:65 or .A:66 or .A:67 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:112; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU26
4.568
TYR62
3.387
PRO63
3.344
VAL65
3.319
ILE66
3.909
TRP67
3.011
GLN94
3.074
Residue
Distance (Å)
GLU95
3.605
ILE96
3.420
LEU97
2.807
VAL98
3.455
LEU99
3.064
LEU112
3.431
References  Top
REF 1 Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists. Sci Rep. 2016 Aug 16;6:30859.
REF 2 Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep. 2022 Aug 26;12(1):14561.
REF 3 Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases. J Med Chem. 2022 Jul 14;65(13):8828-8842.

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