-->
Receptor
PDB id Resolution Class Description Source Keywords
5J8O 2.3 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN PROGRAMMED CELL DEATH 1 LIGAND 1 (PD-L1) MOLECULAR MASS INHIBITOR HOMO SAPIENS PD-L1 PROGRAMMED CELL DEATH 1 LIGAND 1 CELL CYCLE IMMUNE
Ref.: STRUCTURAL BASIS FOR SMALL MOLECULE TARGETING OF TH PROGRAMMED DEATH LIGAND 1 (PD-L1). ONCOTARGET V. 7 30323 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6GZ A:201;
Valid;
none;
submit data
494.42 C27 H28 Br N O3 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NIU 2.01 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN PROGRAMMED CELL DEATH 1 LIGAND 1 (PD-L1) MOLECULAR MASS INHIBITOR HOMO SAPIENS PD-L1 PD-1 IMMUNE CHECKPOINT IMMUNE SYSTEM
Ref.: SMALL-MOLECULE INHIBITORS OF PD-1/PD-L1 IMMUNE CHEC ALLEVIATE THE PD-L1-INDUCED EXHAUSTION OF T-CELLS. ONCOTARGET V. 8 72167 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
2 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 = 100 nM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
4 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 = 100 nM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
4 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6GZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6GZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NIU; Ligand: 8YZ; Similar sites found with APoc: 228
This union binding pocket(no: 1) in the query (biounit: 5niu.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 5WHT SIA GAL None
3 1A78 TDG None
4 3WV6 GAL BGC None
5 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
6 5Y4R C2E None
7 3EFS BTN None
8 5K21 6QF None
9 6A63 LAT None
10 3NV3 GAL NAG MAN None
11 2Z77 HE7 None
12 2GQS C2R None
13 2BS5 BGC GAL FUC None
14 2DXU BT5 None
15 1TT8 PHB None
16 3WV6 GAL GLC None
17 5NLD LBT None
18 3ZW2 NAG GAL FUC None
19 3I8T LBT None
20 3WG3 A2G GAL NAG FUC None
21 1KGI T4A None
22 3JQ3 ADP None
23 1WPY BTN None
24 1V3S ATP None
25 4YJK URA None
26 1PZO CBT None
27 4NFN 2KC None
28 1N5S ADL None
29 1GT4 UNA None
30 5ODY 9SK None
31 4JGP PYR None
32 2ZHL NAG GAL GAL NAG None
33 2YKL NLD 1.38889
34 1QKQ MAN 1.5625
35 5TV6 PML 1.5625
36 4YLZ LAT NAG GAL 1.5625
37 4XDA ADP 1.5625
38 1QY1 PRZ 1.5625
39 2YMZ LAT 2.34375
40 4JLS 3ZE 2.34375
41 5A07 GDP 2.34375
42 5TFZ 7BC 2.34375
43 2HK9 SKM 2.34375
44 2VEG PMM 2.34375
45 1UYY BGC BGC 3.125
46 5N0L ILE 3.125
47 1ZM1 BGC BGC BGC 3.125
48 2Z5Y HRM 3.125
49 4P8K 38C 3.125
50 4P8K FAD 3.125
51 5OX6 A1Z 3.125
52 6GNO XDI 3.90625
53 4FFG 0U8 3.90625
54 4DXD 9PC 3.90625
55 5AE2 FYC 3.90625
56 4HY1 19X 3.90625
57 5AE2 FAD 3.90625
58 5KJW 53C 3.90625
59 4GGL CJC 3.90625
60 3CBC DBS 3.90625
61 4HWT 1B2 3.90625
62 2Y6Q I7T 3.90625
63 2Z3U CRR 3.90625
64 6AR9 3L4 3.90625
65 1DZK PRZ 3.90625
66 2OVW CBI 3.90625
67 5V2L ATP 3.90625
68 2D6M LBT 4.6875
69 4RF7 ARG 4.6875
70 5DG2 GAL GLC 4.6875
71 4IEN GDP 4.6875
72 4DQ2 BTX 4.6875
73 2PNC CLU 4.6875
74 5AOG IAC 4.6875
75 4YVN EBS 4.6875
76 1HXD BTN 4.6875
77 4B2Z P5S 4.6875
78 4KQP GLN 4.6875
79 6B3V 7DQ 4.6875
80 6B3V ANP 4.6875
81 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 4.6875
82 3B6R ADP 4.6875
83 2E0N SAH 4.6875
84 1K0E TRP 5.46875
85 2P7Q GG6 5.46875
86 5T7I LAT NAG GAL 5.46875
87 4H6B 10Y 5.46875
88 4H6B 10X 5.46875
89 5HV0 AKG 5.46875
90 1LN1 DLP 5.46875
91 2ICK DMA 5.46875
92 3NZ1 3NY 5.46875
93 1CT9 GLN 5.46875
94 4XYM A12 5.46875
95 1P0Z FLC 6.10687
96 2GOO NDG 6.14035
97 6FA4 D1W 6.25
98 5OCG 9R5 6.25
99 3IWD M2T 6.25
100 4D52 GIV 6.25
101 5LY1 PPI 6.25
102 1ZB6 GST 6.25
103 4D4U FUC GAL NAG 6.25
104 4WOE ADP 6.25
105 4JH6 FCN 6.25
106 5JSP DQY 6.25
107 4FK7 P34 6.25
108 5FPE 3TR 6.25
109 4YNU LGC 6.25
110 4YNU FAD 6.25
111 4RHY 3QG 6.25
112 1HGX 5GP 6.25
113 5F3I 5UJ 6.25
114 6E08 NAP 6.25
115 1Y0G 8PP 6.25
116 4D52 GXL 6.25
117 5H9Q TD2 6.45161
118 3UW5 MAA CHG PRO 0DQ 6.89655
119 1OFL NGK GCD 7.03125
120 1RJW ETF 7.03125
121 3QSB 743 7.03125
122 4HWS 1B3 7.03125
123 5VAD PRO 7.03125
124 3M3E GAL A2G NPO 7.03125
125 5XQW 8EU 7.03125
126 5DEQ ARA 7.03125
127 1UGX GAL MGC 7.03125
128 3ZXE PGZ 7.5188
129 6D61 4AA 7.69231
130 3ZJX BOG 7.8125
131 3RUG DB6 7.8125
132 5G48 1FL 7.8125
133 4X6F 3XU 7.8125
134 2V92 ATP 7.8125
135 5EXK MET 7.8125
136 5EW9 5VC 7.8125
137 2V92 AMP 7.8125
138 2Y8L ADP 7.8125
139 5L7V GNL 7.8125
140 4BG4 ADP 7.8125
141 1N07 FMN 7.8125
142 6FOF LAT 7.8125
143 3K56 IS3 7.8125
144 3CM2 X23 7.8125
145 3PE2 E1B 7.8125
146 5WL1 CUY 8.08081
147 5WL1 D3D 8.08081
148 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 8.16327
149 2VL1 GLY GLY 8.59375
150 6GR0 F8W 8.59375
151 1I7M CG 8.59375
152 5TZO 7V7 8.59375
153 3DZ6 PUT 8.59375
154 1MEX RAC 8.59375
155 5YSI NCA 8.59375
156 1C1L GAL BGC 8.59375
157 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 8.59375
158 1I7M PUT 8.59375
159 3A2Q ACA ACA 8.59375
160 3DZ6 M8E 8.59375
161 3VBK COA 8.78049
162 3VBK 0FX 8.78049
163 5FUI APY 9.09091
164 5FKP 6UL 9.09091
165 4MOB ADP 9.375
166 1RYD GLC 9.375
167 5HWV MBN 9.375
168 5FWJ MMK 9.375
169 5XLY C2E 9.375
170 2QBU SAH 9.375
171 2W9S TOP 9.375
172 4RD0 GDP 10.1562
173 4XPQ FUL 10.1562
174 3UW4 MAA CHG PRO 0DQ 10.1562
175 5IVE 6E8 10.1562
176 2CJU PHX 10.7438
177 4R3U 3HC 10.7595
178 4R3U 3KK 10.7595
179 3CTR MGP 10.8911
180 6EWZ APC 10.9375
181 1NSZ GLC 10.9375
182 4P8O 883 10.9375
183 3W9R A8S 10.9375
184 5M6N 7H9 11.0169
185 4MTI 2DX 11.3043
186 3L5R 47X 11.4754
187 3GUZ PAF 11.7188
188 1KDK DHT 11.7188
189 3T1A 5MA 11.7188
190 1C1X HFA 11.7188
191 1S4P GDP 11.7188
192 3DLG GWE 11.7188
193 5OQW A4E 11.811
194 3SAO DBH 12.5
195 5L2R MLA 12.5
196 5TVF CGQ 12.5
197 2QK4 ATP 12.5
198 3SAO NKN 12.5
199 1SDW IYT 12.5
200 6C0B PAM 13.2812
201 4FE2 AIR 13.2812
202 1YFS ALA 14.0625
203 1F5F DHT 14.1463
204 3A16 PXO 14.8438
205 4B9E FAH 14.8438
206 1GPM AMP 15.625
207 5MZI FAD 15.625
208 5MZI FYK 15.625
209 1LSH PLD 16.4062
210 1F3D TPM 17.9688
211 3H0L ADP 17.9688
212 43CA NPO 18.8034
213 1G51 AMP 19.5312
214 5CPR 539 19.5312
215 1F9V ADP 21.0938
216 4WO4 JLS 22.6562
217 1H8S AIC 22.6562
218 1C5C TK4 22.6562
219 1A8S PPI 23.4375
220 5U98 1KX 24.2188
221 4Z87 GDP 25.7812
222 5VNF VAL THR SER VAL VAL 26.7516
223 3T0W DIW 27.6423
224 4F7E 0SH 31.25
225 2IU8 PLM 32.8125
226 3SCM LGN 34.375
227 3QUZ QUV 34.375
228 2HRL SIA GAL SIA BGC NGA CEQ 34.6457
Pocket No.: 2; Query (leader) PDB : 5NIU; Ligand: 8YZ; Similar sites found with APoc: 50
This union binding pocket(no: 2) in the query (biounit: 5niu.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1ULE GLA GAL NAG None
2 5GLT BGC GAL NAG GAL None
3 1SLT NDG GAL None
4 3OYW TDG None
5 5A89 FMN None
6 3KIF GDL None
7 1AG9 FMN None
8 2VFT SOR 2.34375
9 5LHT TIH 3.125
10 1YKD CMP 3.90625
11 4XZ3 ACP 3.90625
12 4ZSI 4R1 4.6875
13 3WUD GLC GAL 4.6875
14 1H4H XYP XYS XYP 4.6875
15 5X80 SAL 4.6875
16 5LXB 7A9 4.6875
17 1SO0 GAL 4.6875
18 3RK1 ATP 4.6875
19 2POC UD1 4.6875
20 2DIO EOD 4.6875
21 4ZTD ALA GLY ALA GLY ALA 5.46875
22 5X7Q GLC GLC GLC GLC 5.46875
23 4BHN BH9 5.46875
24 4B2D SER 5.46875
25 1CT9 AMP 5.46875
26 1NFS DED 5.46875
27 3G08 FEE 6.06061
28 1S5O 152 6.25
29 5LY2 OGA 6.25
30 2J5B TYE 7.03125
31 1OFZ FUL 7.03125
32 5YRV 5AD 7.03125
33 2QPU QPU 7.03125
34 3TCT 3MI 7.08661
35 4QXB OGA 7.35294
36 3KB6 LAC 7.8125
37 3DBX PLM 8.08081
38 1Z03 OCH 8.59375
39 5C83 4YN 9.09091
40 6C5F 7L9 9.40171
41 5M90 JIF 10.1562
42 5CLO NS8 10.1695
43 2VSL MAA LYS PRO PHE 10.4167
44 4LIT AKG 10.9375
45 3W5N RAM 11.7188
46 1U0A BGC BGC BGC BGC 13.2812
47 3HUN ZZ7 14.0625
48 1W3T 3GR 15.625
49 3VSV XYP 16.4062
50 4CQE CQE 31.25
APoc FAQ
Feedback