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
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
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 = 100 nM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 = 100 nM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 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 : 5J8O; Ligand: 6GZ; Similar sites found: 97
This union binding pocket(no: 1) in the query (biounit: 5j8o.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KGI T4A 0.001599 0.44367 None
2 1V3S ATP 0.001819 0.43554 None
3 3EFS BTN 0.0008723 0.42666 None
4 3WV6 GAL GLC 0.0109 0.41385 None
5 5K21 6QF 0.008905 0.41036 None
6 1SLT NDG GAL 0.02059 0.40841 None
7 1A78 TDG 0.0164 0.40822 None
8 4YJK URA 0.01332 0.40817 None
9 5XLY C2E 0.003955 0.40665 None
10 1NB9 ADP 0.02575 0.4035 None
11 1NB9 RBF 0.02575 0.4035 None
12 2ZHL NAG GAL GAL NAG 0.01206 0.40005 None
13 2YKL NLD 0.0006569 0.45884 1.38889
14 1QKQ MAN 0.00001978 0.58901 1.6129
15 5TV6 PML 0.003414 0.43518 1.6129
16 4YLZ LAT NAG GAL 0.006815 0.42822 1.6129
17 1TLG GAL 0.007942 0.42515 1.6129
18 2YMZ LAT 0.005357 0.42591 2.41935
19 1UYY BGC BGC 0.00247 0.44754 3.22581
20 1ZM1 BGC BGC BGC 0.0065 0.40464 3.22581
21 3IP5 ALA 0.02071 0.40161 3.22581
22 4HWT 1B2 0.001009 0.445 4.03226
23 4DXD 9PC 0.000458 0.43069 4.03226
24 4FFG 0U8 0.0124 0.42956 4.03226
25 4WXJ GLU 0.01056 0.41579 4.03226
26 4I8P NAD 0.01445 0.41147 4.03226
27 5A07 GDP 0.009774 0.40842 4.03226
28 1SBR VIB 0.01715 0.40514 4.03226
29 1DZK PRZ 0.008383 0.40347 4.03226
30 5KJW 53C 0.0003934 0.49367 4.83871
31 4YVN EBS 0.007315 0.42689 4.83871
32 3A16 PXO 0.003521 0.42349 4.83871
33 2D6M LBT 0.007621 0.42099 4.83871
34 5DG2 GAL GLC 0.007062 0.4191 4.83871
35 1H4H XYP XYS XYP 0.005043 0.40953 4.83871
36 2PNC CLU 0.01893 0.40517 4.83871
37 1K0E TRP 0.001545 0.44159 5.64516
38 1O9J NAD 0.009307 0.41699 5.64516
39 2ICK DMA 0.006935 0.41126 5.64516
40 4EE7 PIS 0.01231 0.40911 5.64516
41 4H6B 10Y 0.01051 0.40691 5.64516
42 1CT9 GLN 0.01194 0.40426 5.64516
43 4H6B 10X 0.01 0.40384 5.64516
44 3IES M24 0.02452 0.4015 5.64516
45 4DSU BZI 0.0007188 0.47875 6.45161
46 5JSP DQY 0.005189 0.43676 6.45161
47 3OV6 MK0 0.005174 0.42904 6.45161
48 4WOE ADP 0.01284 0.41437 6.45161
49 5F3I 5UJ 0.0378 0.40657 6.45161
50 1P0Z FLC 0.02374 0.40251 6.45161
51 3UW5 MAA CHG PRO 0DQ 0.01567 0.41065 6.89655
52 4P7U 1PS 0.02347 0.41178 7.14286
53 1OFL NGK GCD 0.000365 0.49156 7.25806
54 1Y0G 8PP 0.01301 0.42181 7.25806
55 3M3E GAL A2G NPO 0.01511 0.41161 7.25806
56 5A7Y SAH 0.01247 0.40336 7.25806
57 5H9Q TD2 0.001266 0.46279 8.06452
58 1N07 FMN 0.004924 0.43262 8.06452
59 2Z5Y HRM 0.005418 0.42536 8.06452
60 5EXK MET 0.01063 0.41849 8.06452
61 3ZJX BOG 0.01377 0.41243 8.06452
62 5L7V GNL 0.01553 0.40733 8.06452
63 3CM2 X23 0.02019 0.4046 8.06452
64 3E9I XAH 0.01801 0.40216 8.06452
65 3K56 IS3 0.009183 0.40167 8.06452
66 4ZTD ALA GLY ALA GLY ALA 0.0281 0.40058 8.06452
67 5UKL SIX 0.006771 0.41943 8.87097
68 3DZ6 PUT 0.009998 0.41704 8.87097
69 1I7M CG 0.008682 0.41532 8.87097
70 1RYA GDP 0.009325 0.41151 8.87097
71 1JL0 PUT 0.01014 0.40806 8.87097
72 5FUI APY 0.00009036 0.51951 9.09091
73 2W9S TOP 0.01422 0.41099 9.67742
74 5HWV MBN 0.001069 0.40589 9.67742
75 5CLO NS8 0.00736 0.4262 10.1695
76 5FWJ MMK 0.009987 0.41234 10.4839
77 5NCF 8T5 0.0148 0.40838 10.6195
78 2CJU PHX 0.01156 0.41464 10.7438
79 5M6N 7H9 0.02398 0.4 11.0169
80 3IWD M2T 0.01174 0.41347 11.7647
81 3T1A 5MA 0.002571 0.40783 12.0968
82 5L2R MLA 0.001428 0.46726 12.9032
83 5TVF CGQ 0.00738 0.41 12.9032
84 3SAO DBH 0.0153 0.40603 12.9032
85 5HES 032 0.00989 0.40403 12.9032
86 1U0A BGC BGC BGC BGC 0.005296 0.40859 13.7097
87 4FE2 AIR 0.01107 0.40584 13.7097
88 2RCU BUJ 0.007751 0.44135 16.129
89 1H8S AIC 0.01201 0.4084 16.129
90 1GPM AMP 0.01755 0.40212 16.129
91 1LSH PLD 0.001681 0.45063 16.9355
92 4NOS H4B 0.01341 0.41236 16.9355
93 4NOS H2B 0.01868 0.40396 16.9355
94 3AI3 SOE 0.01968 0.40212 16.9355
95 5H6S HDH 0.01808 0.4037 22.5806
96 5U98 1KX 0.003953 0.44514 25
97 3T0W DIW 0.003361 0.44637 25.2033
Feedback