Receptor
PDB id Resolution Class Description Source Keywords
5J75 2 Å NON-ENZYME: OTHER FLUOROGEN ACTIVATING PROGEIN AM2.2 IN COMPLEX WITH ML342 HOMO SAPIENS FLUOROGEN ACTIVATING PROTEIN DRUG DISCOVERY BIOSENSOR PROTRAFFICKING IMMUNE SYSTEM
Ref.: DISCOVERY OF SMALL-MOLECULE NONFLUORESCENT INHIBITO FLUOROGEN-FLUOROGEN ACTIVATING PROTEIN BINDING PAIR J BIOMOL SCREEN V. 21 74 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6GQ A:303;
B:303;
Valid;
Valid;
none;
none;
Ki = 0.63 nM
388.484 C19 H24 N4 O3 S Cc1cc...
PO4 A:302;
A:301;
B:301;
B:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5J75 2 Å NON-ENZYME: OTHER FLUOROGEN ACTIVATING PROGEIN AM2.2 IN COMPLEX WITH ML342 HOMO SAPIENS FLUOROGEN ACTIVATING PROTEIN DRUG DISCOVERY BIOSENSOR PROTRAFFICKING IMMUNE SYSTEM
Ref.: DISCOVERY OF SMALL-MOLECULE NONFLUORESCENT INHIBITO FLUOROGEN-FLUOROGEN ACTIVATING PROTEIN BINDING PAIR J BIOMOL SCREEN V. 21 74 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 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
4 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
5 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
6 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
7 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
8 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
9 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
10 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6GQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6GQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5J75; Ligand: 6GQ; Similar sites found: 81
This union binding pocket(no: 1) in the query (biounit: 5j75.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IWD M2T 0.01312 0.41389 None
2 3FW4 CAQ 0.009665 0.41298 None
3 3HYW DCQ 0.002348 0.44887 1.13636
4 1M15 ARG 0.01001 0.42277 1.51515
5 1M15 ADP 0.01001 0.42277 1.51515
6 4YJK URA 0.01168 0.40448 1.51515
7 4DSU BZI 0.001937 0.45735 2.1164
8 1H3F TYE 0.009848 0.41665 2.27273
9 3WV6 GAL BGC 0.005629 0.40512 2.27273
10 5JSP DQY 0.01028 0.41644 2.48756
11 1I7E IBS 0.006303 0.42711 2.65152
12 1OFL NGK GCD 0.01481 0.40559 2.65152
13 3ITA AIC 0.0218 0.40151 2.65152
14 3QPB URA 0.01818 0.40034 2.65152
15 2RCU BUJ 0.02989 0.41491 3.0303
16 5EOB 5QQ 0.04258 0.40622 3.0303
17 4EE7 PIS 0.03289 0.40294 3.0303
18 1N07 FMN 0.01977 0.40716 3.06748
19 2FB3 GTP 0.008425 0.42147 3.40909
20 2I7N ACO 0.007115 0.41436 3.40909
21 2MBR EPU 0.0431 0.40798 3.40909
22 2MBR FAD 0.04435 0.40798 3.40909
23 3U6W KIV 0.0205 0.4021 3.40909
24 3SAO DBH 0.002827 0.44585 3.75
25 5X7Q ACR 0.0006462 0.41222 3.78788
26 1SR9 KIV 0.02228 0.40038 3.78788
27 4OYA 1VE 0.01522 0.43553 4.54545
28 3ZGJ RMN 0.005051 0.42971 4.54545
29 3I7V ATP 0.01156 0.40084 4.54545
30 2ZHL NAG GAL GAL NAG 0.0005481 0.45998 4.72973
31 5KJW 53C 0.00008755 0.52095 4.92424
32 1KGI T4A 0.0009394 0.459 4.92424
33 4O9S 2RY 0.0001738 0.414 5.11628
34 3OYW TDG 0.002476 0.44518 5.22388
35 5XLY C2E 0.0008751 0.42856 5.26316
36 4N14 WR7 0.01628 0.40569 5.30303
37 5NCF 8T5 0.0007655 0.47062 5.30973
38 4WVW SLT 0.01115 0.40018 5.55556
39 4L3L 5FI 0.01692 0.40686 5.68182
40 4CNK FAD 0.03574 0.40053 5.68182
41 1J3R 6PG 0.01246 0.40129 5.78947
42 5H9Q TD2 0.003875 0.40143 5.80645
43 5FUI APY 0.00003213 0.55995 6.06061
44 2GC0 PAN 0.003734 0.40227 6.06061
45 1UYY BGC BGC 0.002998 0.44103 6.87023
46 4Y24 TD2 0.002333 0.4358 7.14286
47 1Z0N BCD 0.02089 0.41513 7.29167
48 3PUR 2HG 0.00863 0.42034 7.57576
49 5UKL SIX 0.01256 0.41045 8.06452
50 5EZ1 ICB 0.01335 0.40832 8.33333
51 5T8U LPA 0.00935 0.40308 8.33333
52 3WG3 A2G GAL NAG FUC 0.005811 0.42168 8.42697
53 5U98 1KX 0.003002 0.46937 9.09091
54 3ZW2 NAG GAL FUC 0.004115 0.40207 9.1954
55 3CM2 X23 0.007836 0.42301 9.23077
56 4H6B 10X 0.003641 0.42203 9.23077
57 4H6B 10Y 0.005532 0.41803 9.23077
58 4B1L FRU 0.001419 0.44949 9.69697
59 4H2W 5GP 0.002825 0.40954 9.70874
60 3OV6 MK0 0.001216 0.46332 10.2273
61 5T7I LAT NAG GAL 0.002362 0.44774 10.3226
62 4WOE ADP 0.0121 0.41181 10.9848
63 3JRS A8S 0.01158 0.40449 11.0577
64 1LSH PLD 0.0006154 0.47604 11.3636
65 1I7M CG 0.01183 0.40662 11.9403
66 4TW7 37K 0.004024 0.43253 12.5
67 1N5S ADL 0.004768 0.40566 13.3929
68 4YLZ LAT NAG GAL 0.0005719 0.48036 13.7255
69 1DZK PRZ 0.005541 0.40945 16.5605
70 1Y0G 8PP 0.01513 0.42204 16.7539
71 3HCH RSM 0.006463 0.42843 18.4932
72 5H9P TD2 0.006083 0.42567 18.9873
73 1H8S AIC 0.0001097 0.50542 33.7302
74 2Z93 END 0.0005612 0.45425 33.8028
75 1MJJ HAL 0.00008356 0.5103 37.8855
76 2C1P FNZ 0.003832 0.42559 38.2488
77 1MH5 HAL 0.00002242 0.43678 38.2609
78 2OMN IPH 0.004648 0.42807 39.1705
79 2DDQ HRB 0.002901 0.43132 39.9061
80 1MEX RAC 0.0005394 0.44159 40.9302
81 2YKL NLD 0.000177 0.48262 45.3704
Pocket No.: 2; Query (leader) PDB : 5J75; Ligand: 6GQ; Similar sites found: 78
This union binding pocket(no: 2) in the query (biounit: 5j75.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3I9U DTU 0.02907 0.40363 0.760456
2 4KBA 1QM 0.003948 0.43209 1.89394
3 1VPV PLM 0.003982 0.43018 1.89394
4 5FQK 6NT 0.01766 0.40662 1.89394
5 3FIU AMP 0.009627 0.40874 2.00803
6 4YVN EBS 0.009118 0.42206 2.27273
7 2VFT SOR 0.005789 0.41929 2.27273
8 3A16 PXO 0.007711 0.41495 2.27273
9 1HXD BTN 0.003293 0.41017 2.27273
10 4B0T ADP 0.01391 0.40198 2.27273
11 3NZ1 3NY 0.01009 0.41496 2.29885
12 5ISY NAD 0.007976 0.40843 2.3166
13 5W10 CMP 0.003307 0.404 2.5641
14 5H2U 1N1 0.007753 0.40501 2.62172
15 3NKS ACJ 0.005853 0.40666 2.65152
16 1UMZ BGC BGC XYS BGC XYS GAL 0.01739 0.4005 2.65152
17 5E89 TD2 0.004267 0.41275 2.8777
18 2AGC DAO 0.002845 0.43905 3.08642
19 2D6M LBT 0.002073 0.41786 3.14465
20 1I1E DM2 0.01211 0.41279 3.40909
21 4MTI 2DX 0.01864 0.40332 3.47826
22 2XG5 EC2 0.001361 0.45964 3.66972
23 2XG5 EC5 0.001361 0.45964 3.66972
24 2CDO GAL AAL GAL AAL GAL AAL 0.003726 0.42782 3.75
25 5TVA COA 0.005742 0.40703 3.75
26 1Z03 OCH 0.01153 0.41386 3.78788
27 3K56 IS3 0.006182 0.40948 3.78788
28 5X7Q GLC GLC GLC GLC 0.01902 0.40494 3.78788
29 5X7Q GLC GLC GLC GLC GLC 0.02096 0.40448 3.78788
30 3A5Y KAA 0.01336 0.40279 3.78788
31 4Q0L V14 0.01262 0.40394 3.80228
32 1SN0 T44 0.006339 0.41308 3.84615
33 2AZ5 307 0.003507 0.40882 4.05405
34 3FW3 ETS 0.004318 0.42536 4.16667
35 4DE9 VTP 0.01524 0.40685 4.16667
36 1GQ2 OXL 0.02311 0.40472 4.16667
37 3ZJX BOG 0.006996 0.43109 4.54545
38 5LRT ADP 0.004993 0.42257 4.54545
39 3E9I XAH 0.008979 0.41643 4.54545
40 2XMY CDK 0.04124 0.40973 4.54545
41 1U0A BGC BGC BGC BGC 0.007845 0.40101 4.6729
42 5TV6 PML 0.00566 0.42443 5
43 3H0L ADP 0.01351 0.40589 5.31915
44 4XCB AKG 0.01457 0.40873 5.36398
45 1SBR VIB 0.01008 0.41681 5.5
46 5F3I 5UJ 0.01947 0.4212 5.68182
47 4FFG LBS 0.005872 0.4148 6.06061
48 4FFG 0U8 0.01837 0.40387 6.06061
49 1NB9 RBF 0.01574 0.41392 6.12245
50 1NB9 ADP 0.01574 0.41392 6.12245
51 1BC5 ACE ASN TRP GLU THR PHE 0.01272 0.40717 6.43939
52 3JU6 ANP 0.01277 0.41163 6.48649
53 3E7S AT2 0.02503 0.40207 6.81818
54 1GPM AMP 0.008374 0.4228 7.57576
55 5M6N 7H9 0.006205 0.43013 7.62712
56 1QY1 PRZ 0.001459 0.41051 8.04598
57 1GZW GAL BGC 0.008165 0.41234 8.20895
58 1W6O LAT 0.008333 0.41192 8.20895
59 1W6P NDG GAL 0.004362 0.40905 8.20895
60 3M3E GAL A2G NPO 0.003197 0.42415 8.69565
61 1A78 TDG 0.007983 0.40786 8.95522
62 1MDC PLM 0.007667 0.41077 9.09091
63 3ZW0 FUC 0.01004 0.41976 9.1954
64 2ZQO NGA 0.0155 0.40886 9.23077
65 5M6M 7H8 0.004196 0.4308 9.44882
66 1QKQ MAN 0.0008249 0.4071 10.5634
67 4ZTD ALA GLY ALA GLY ALA 0.01134 0.4138 10.6719
68 5C83 4YN 0.004615 0.42877 10.9091
69 3JQ3 ADP 0.008073 0.41239 11.7424
70 5TVF CGQ 0.002657 0.44051 11.7647
71 2DIO EOD 0.003516 0.41232 13.8298
72 4TS1 TYR 0.009406 0.41832 16.2879
73 3UW5 MAA CHG PRO 0DQ 0.0228 0.40174 16.3793
74 3QSB 743 0.01291 0.40263 18.1818
75 4YEF 4CQ 0.008913 0.43246 19.1011
76 2BOS GLA GAL GLC 0.004753 0.4154 19.1176
77 2BOS GLA GAL 0.004372 0.41472 19.1176
78 3KDM TES 0.005621 0.42944 38.9908
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