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Receptor
PDB id Resolution Class Description Source Keywords
5J75 2 Å NON-ENZYME: OTHER FLUOROGEN ACTIVATING PROTEIN 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 PROTEIN 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 1443 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 1205 families.
1 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
5 5YY4 Kd = 98 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
6 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
7 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
8 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
9 5VF2 - TRE C12 H22 O11 C([C@@H]1[....
10 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
11 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
12 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
13 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
14 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
15 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 with APoc: 252
This union binding pocket(no: 1) in the query (biounit: 5j75.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3IWD M2T None
2 3CBC DBS None
3 3FW4 CAQ None
4 3HYW DCQ 1.13636
5 4NV7 COA 1.13636
6 2VL1 GLY GLY 1.51515
7 4RF7 ARG 1.51515
8 1M15 ADP 1.51515
9 1M15 ARG 1.51515
10 4YJK URA 1.51515
11 6GH9 MIX 1.89394
12 2Z3U CRR 1.89394
13 4G31 0WH 1.89394
14 4KBA 1QM 1.89394
15 3DR4 G4M 1.89394
16 5N87 N66 1.91693
17 5LYH 7B8 2.07254
18 5OCG 9R5 2.1164
19 1SDW IYT 2.27273
20 1H3F TYE 2.27273
21 5Y72 DST 2.27273
22 3WV6 GAL BGC 2.27273
23 2QIA U20 2.29008
24 4QAC KK3 2.30415
25 6FA4 D1W 2.31214
26 2GVJ DGB 2.44399
27 5JSP DQY 2.48756
28 6CC0 EWM 2.53165
29 5W10 CMP 2.5641
30 5H2U 1N1 2.62172
31 3OJI PYV 2.6455
32 4WHZ 3NL 2.65152
33 2GYI HYA 2.65152
34 1I7E IBS 2.65152
35 1OFL NGK GCD 2.65152
36 3QPB URA 2.65152
37 3ITA AIC 2.65152
38 3HB5 NAP 2.75229
39 2X34 UQ8 2.76243
40 1TQP ATP 2.83688
41 5ODY 9SK 2.89855
42 4LA7 A1O 3.02115
43 2RCU BUJ 3.0303
44 1IIU RTL 3.0303
45 4XTX 590 3.0303
46 6E1Q CFA 3.0303
47 6B3V 7DQ 3.0303
48 5X9D 80F 3.0303
49 5EOB 5QQ 3.0303
50 2QPU QPS 3.0303
51 4EE7 PIS 3.0303
52 2QPU QPU 3.0303
53 5ETJ IM5 3.0303
54 2ART LPA AMP 3.05344
55 1N07 FMN 3.06748
56 2AGC DAO 3.08642
57 1ERB ETR 3.27869
58 3N0Y APC 3.35196
59 2X32 OTP 3.35196
60 5EW9 5VC 3.40909
61 3DLG GWE 3.40909
62 4D4U FUC GAL NAG 3.40909
63 2FB3 GTP 3.40909
64 2I7N ACO 3.40909
65 1Y42 TYR 3.40909
66 3U6W KIV 3.40909
67 1S4M LUM 3.40909
68 2MBR FAD 3.40909
69 2MBR EPU 3.40909
70 1MJT ITU 3.40909
71 1VRP ADP 3.40909
72 2RHQ GAX 3.40909
73 3VHE 42Q 3.40909
74 1F5F DHT 3.41463
75 1ZZ7 S0H 3.53535
76 4YBN FAD 3.57143
77 6GNO XDI 3.7037
78 3SAO DBH 3.75
79 5MU6 MYA 3.78788
80 5MU6 KFK 3.78788
81 3MVH WFE 3.78788
82 5X7Q ACR 3.78788
83 1VA6 P2S 3.78788
84 1VA6 ADP 3.78788
85 3PFG SAM 3.78788
86 3PFG TLO 3.78788
87 2XCG XCG 3.78788
88 1SR9 KIV 3.78788
89 6D61 4AA 4.16667
90 6MPT C30 4.16667
91 5XVG 8FX 4.16667
92 2GN4 UD1 4.16667
93 5HCY 60D 4.16667
94 1EP2 ORO 4.16667
95 2XVD AS6 4.16667
96 1V7R CIT 4.30108
97 3NV3 GAL NAG MAN 4.34783
98 1QIN GIP 4.37158
99 4OYA 1VE 4.54545
100 3ZGJ RMN 4.54545
101 1OFZ FUC 4.54545
102 5AE9 OKO 4.54545
103 5GLT BGC GAL NAG GAL 4.54545
104 5ANU 58T 4.54545
105 2OFV 242 4.54545
106 1ZB6 DIN 4.54545
107 1ZB6 GST 4.54545
108 5L13 6ZE 4.54545
109 3E9I XAH 4.54545
110 2IU8 PLM 4.54545
111 3I7V ATP 4.54545
112 3BJK CIT 4.57516
113 2WLG SOP 4.65116
114 2ZHL NAG GAL GAL NAG 4.72973
115 5Y4R C2E 4.82759
116 2AG4 LP3 4.87805
117 2AG4 OLA 4.87805
118 1KGI T4A 4.92424
119 5KJW 53C 4.92424
120 1RYD GLC 4.92424
121 5K0A FAD 4.92424
122 1KOR ANP 4.92424
123 1KOR SIN 4.92424
124 1KOR ARG 4.92424
125 2GJ5 VD3 4.93827
126 4O9S 2RY 5.11628
127 3P3N AKG 5.15759
128 3OYW TDG 5.22388
129 5TPV TYD 5.22876
130 5XLY C2E 5.26316
131 3EM0 CHD 5.30303
132 2XN2 GLA 5.30303
133 2NZ2 CIR 5.30303
134 4N14 WR7 5.30303
135 5NCF 8T5 5.30973
136 1ZNY GDP 5.31401
137 4WVW SLT 5.55556
138 4CS4 ANP 5.68182
139 4CS4 AXZ 5.68182
140 4RD0 GDP 5.68182
141 4L3L 5FI 5.68182
142 4CNK FAD 5.68182
143 5VC5 96M 5.68182
144 5B09 4MX 5.76923
145 1J3R 6PG 5.78947
146 3I3X U22 5.79151
147 1C4Q GLA GAL BGC 5.7971
148 5H9Q TD2 5.80645
149 3EW2 BTN 5.92593
150 3PE2 E1B 5.93472
151 2P7Q GG6 6.01504
152 4P8K 38C 6.04167
153 4P8K FAD 6.04167
154 5FUI APY 6.06061
155 6C1S EFV 6.06061
156 2GC0 PAN 6.06061
157 2YFO GLA 6.06061
158 2YFO GAL 6.06061
159 5G48 1FL 6.06061
160 1REQ DCA 6.06061
161 5NEA 8V8 6.15385
162 1WUB OTP 6.17978
163 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 6.25
164 5TZO 7V7 6.38298
165 4PAB THG 6.43939
166 3ZXE PGZ 6.76692
167 1ELI PYC 6.81818
168 2E5A LAQ 6.81818
169 3E7S AT2 6.81818
170 1UYY BGC BGC 6.87023
171 3TCT 3MI 7.08661
172 4Y24 TD2 7.14286
173 5XDT MB3 7.19697
174 2YNE YNE 7.19697
175 2YNE NHW 7.19697
176 5A89 ADP 7.19697
177 5A89 FMN 7.19697
178 3A7R LAQ 7.19697
179 5DQ8 FLF 7.19697
180 2CKM AA7 7.19697
181 1Z0N BCD 7.29167
182 1ULE GLA GAL NAG 7.33333
183 1K97 CIR 7.57576
184 1K97 ASP 7.57576
185 3PUR 2HG 7.57576
186 3FP0 FP0 7.57576
187 2GU8 796 7.57576
188 1GPM AMP 7.57576
189 4YRI 4JH 7.95455
190 4NG2 OHN 7.9646
191 5UKL SIX 8.06452
192 4IPH 1FJ 8.13008
193 1TT8 PHB 8.33333
194 5EZ1 ICB 8.33333
195 5T8U LPA 8.33333
196 3WG3 A2G GAL NAG FUC 8.42697
197 4B1M FRU FRU 8.64865
198 3E2M E2M 8.64865
199 4R3U 3KK 8.71212
200 4R3U 3HC 8.71212
201 5DEY 59T 8.75421
202 2BS5 BGC GAL FUC 8.88889
203 5WL1 CUY 9.09091
204 5WL1 D3D 9.09091
205 5U98 1KX 9.09091
206 3ZW2 NAG GAL FUC 9.1954
207 3CM2 X23 9.23077
208 4H6B 10Y 9.23077
209 4H6B 10X 9.23077
210 4B1L FRU 9.69697
211 4H2X G5A 9.70874
212 4H2W 5GP 9.70874
213 3VHH VHH 9.7561
214 3GM5 CIT 10.0629
215 4F7E 0SH 10.2041
216 3OV6 MK0 10.2273
217 5T7I LAT NAG GAL 10.3226
218 4WVO 3UZ 10.4972
219 6BU0 IHP 10.687
220 4WOE ADP 10.9848
221 3JRS A8S 11.0577
222 3G08 FEE 11.1111
223 5FKP 6UL 11.1111
224 1LSH PLD 11.3636
225 1I7M CG 11.9403
226 4TW7 37K 12.5
227 1GYY FHC 13.1579
228 4X6F 3XU 13.2576
229 3HRD NIO 13.2576
230 1SWG BTN 13.2812
231 1N5S ADL 13.3929
232 4YLZ LAT NAG GAL 13.7255
233 2Z77 HE7 15.1079
234 4MOB ADP 15.9091
235 1DZK PRZ 16.5605
236 1Y0G 8PP 16.7539
237 3HCH RSM 18.4932
238 5H9P TD2 18.9873
239 3RUG DB6 21.9917
240 3QUZ QUV 22.9665
241 4WO4 JLS 28.0193
242 1H8S AIC 33.7302
243 2Z93 END 33.8028
244 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 36.6516
245 1MJJ HAL 37.8855
246 2C1P FNZ 38.2488
247 1MH5 HAL 38.2609
248 2OMN IPH 39.1705
249 2DDQ HRB 39.9061
250 5XQW 8EU 40.553
251 1MEX RAC 40.9302
252 2YKL NLD 45.3704
Pocket No.: 2; Query (leader) PDB : 5J75; Ligand: 6GQ; Similar sites found with APoc: 187
This union binding pocket(no: 2) in the query (biounit: 5j75.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5NLD LBT None
2 6B79 ORA None
3 3I9U DTU 0.760456
4 1LNX URI 1.51515
5 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 1.59574
6 4BG4 ADP 1.68539
7 1VPV PLM 1.89394
8 4QMN DB8 1.89394
9 5FQK 6NT 1.89394
10 1T27 PCW 1.89394
11 5W4W 9WG 1.89394
12 3FIU AMP 2.00803
13 5KD6 6C7 2.27273
14 5UR1 YY9 2.27273
15 5LHT TIH 2.27273
16 1HXD BTN 2.27273
17 4YVN EBS 2.27273
18 2VFT SOR 2.27273
19 3RWP ABQ 2.27273
20 3A16 PXO 2.27273
21 5KD6 LBU 2.27273
22 2NVA PL2 2.27273
23 4B0T ADP 2.27273
24 3NZ1 3NY 2.29885
25 5ISY NAD 2.3166
26 2R0H CTO 2.43902
27 1ZHX HC3 2.51142
28 5L2R MLA 2.65152
29 1T7Q 152 2.65152
30 1T7Q COA 2.65152
31 2ABS ACP 2.65152
32 2J5B TYE 2.65152
33 4TWP AXI 2.65152
34 5TA6 79D 2.65152
35 3NKS ACJ 2.65152
36 5L2M 6ZY 2.65152
37 3TTI KBI 2.65152
38 1OPK P16 2.65152
39 5WS9 OXL 2.65152
40 1UMZ BGC BGC XYS BGC XYS GAL 2.65152
41 5OX6 A1Z 2.77778
42 1NKI PPF 2.96296
43 1OUK 084 3.0303
44 2WSA MYA 3.0303
45 2WSA 646 3.0303
46 3E7O 35F 3.0303
47 4CSD MFU 3.0303
48 3GC8 B45 3.0303
49 4U0I 0LI 3.0303
50 6B3V ANP 3.0303
51 4LOO SB4 3.0303
52 4IEN GDP 3.06748
53 2D6M LBT 3.14465
54 1F9V ADP 3.17003
55 4AG8 AXI 3.40909
56 5JKG 6LF 3.40909
57 4ASE AV9 3.40909
58 4ONA UW1 3.40909
59 6D6L FY4 3.40909
60 1I1E DM2 3.40909
61 2HJR CIT 3.40909
62 1U6R ADP 3.40909
63 3ILR SGN IXD 3.40909
64 2XK9 XK9 3.40909
65 4MTI 2DX 3.47826
66 2XG5 EC5 3.66972
67 2XG5 EC2 3.66972
68 2ZMF CMP 3.7037
69 2CDO GAL AAL GAL AAL GAL AAL 3.75
70 5TVA COA 3.75
71 6ALW BNV 3.78788
72 6ALW BMJ 3.78788
73 4P5Z Q7M 3.78788
74 1Z03 OCH 3.78788
75 3K56 IS3 3.78788
76 6F8N NAG NAG 3.78788
77 5X7Q GLC GLC GLC GLC 3.78788
78 5X7Q GLC GLC GLC GLC GLC 3.78788
79 3A5Y KAA 3.78788
80 1PZO CBT 3.80228
81 4WW8 VD9 3.80228
82 2FUE M1P 3.81679
83 5HWV MBN 3.84615
84 5A5W GUO 3.95257
85 1KDK DHT 3.9548
86 3A76 SPD 3.97727
87 2AZ5 307 4.05405
88 3X00 ZOF ZOF EDN 4.08163
89 3X00 ZOF EDN ZOF 4.08163
90 3FW3 ETS 4.16667
91 3VRY B43 4.16667
92 4C2V YJA 4.16667
93 2ZJ1 ARJ 4.16667
94 2ZJ1 NAD 4.16667
95 1GQ2 OXL 4.16667
96 2WT2 GAL NAG GAL NAG GAL NAG 4.16667
97 4WUP 3UF 4.23077
98 3ZJX BOG 4.54545
99 5NKB 8ZT 4.54545
100 5LRT ADP 4.54545
101 2XMY CDK 4.54545
102 4Z87 GDP 4.54545
103 6EHH 2GE 4.54545
104 3G5D 1N1 4.54545
105 1U0A BGC BGC BGC BGC 4.6729
106 2GWD GLU 4.92424
107 5DRB 5FJ 4.92424
108 4ITH RCM 4.92424
109 5TV6 PML 5
110 2DXU BT5 5.10638
111 1WPY BTN 5.10638
112 3WUD GLC GAL 5.14706
113 2WA4 069 5.15759
114 4F4P 0SB 5.30303
115 2Z49 AMG 5.30303
116 2Z48 NGA 5.30303
117 4X3R 686 5.30303
118 3H0L ADP 5.31915
119 4XCB AKG 5.36398
120 4H2V AMP 5.45455
121 1SBR VIB 5.5
122 1GT4 UNA 5.66038
123 6EWZ APC 5.68182
124 5F3I 5UJ 5.68182
125 3VQ2 LP4 LP5 MYR DAO 5.68182
126 3LVW GSH 6.06061
127 4FFG LBS 6.06061
128 2OJW ADP 6.06061
129 4FFG 0U8 6.06061
130 4CQE CQE 6.11511
131 1NB9 RBF 6.12245
132 1NB9 ADP 6.12245
133 1BC5 ACE ASN TRP GLU THR PHE 6.43939
134 5GJO PLP 6.43939
135 3JU6 ANP 6.48649
136 4HWS 1B3 6.56934
137 2TPS TPS 6.60793
138 5TUF TDC 6.81818
139 5TUF FAD 6.81818
140 6GWR FEW 6.81818
141 5W7B MYR 7.0922
142 2Y88 2ER 7.37705
143 1GU3 BGC BGC BGC BGC BGC 7.38255
144 4DXD 9PC 7.57576
145 5M6N 7H9 7.62712
146 3EFS BTN 7.72532
147 2O3Z AI7 7.95455
148 1QY1 PRZ 8.04598
149 1GZW GAL BGC 8.20895
150 1W6O LAT 8.20895
151 1W6P NDG GAL 8.20895
152 5BVE 4VG 8.33333
153 3UH0 TSB 8.33333
154 5UPK ANP 8.33333
155 3M3E GAL A2G NPO 8.69565
156 6F7X MFU 8.88889
157 1A78 TDG 8.95522
158 1MDC PLM 9.09091
159 5GP0 GPP 9.09091
160 3ZW0 FUC 9.1954
161 2ZQO NGA 9.23077
162 5OQW A4E 9.44882
163 1UW1 ADP 10
164 4M1U A2G MBG 10
165 5UR6 8KM 10.4972
166 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 10.5263
167 1QKQ MAN 10.5634
168 2C78 PUL 10.6061
169 4ZTD ALA GLY ALA GLY ALA 10.6719
170 3UW4 MAA CHG PRO 0DQ 10.8696
171 4JH6 FCN 10.8696
172 5C83 4YN 10.9091
173 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 11.1111
174 2YC5 6BC 11.7424
175 3JQ3 ADP 11.7424
176 5TVF CGQ 11.7647
177 2DIO EOD 13.8298
178 4TS1 TYR 16.2879
179 3UW5 MAA CHG PRO 0DQ 16.3793
180 3QSB 743 18.1818
181 4YEF 4CQ 19.1011
182 2BOS GLA GAL GLC 19.1176
183 2BOS GLA GAL 19.1176
184 3SCM LGN 23.1884
185 2DQU CPD 35.7143
186 1F3D TPM 38.2488
187 3KDM TES 38.9908
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