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Receptor
PDB id Resolution Class Description Source Keywords
4IPH 1.94 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF N-TERMINAL DOMAIN OF RPA70 IN COMPLEX WITH VU07 INHIBITOR HOMO SAPIENS OB-FOLD PROTEIN BINDING PROTEIN BINDING-INHIBITOR COMPLEX
Ref.: SURFACE REENGINEERING OF RPA70N ENABLES COCRYSTALLI WITH AN INHIBITOR OF THE REPLICATION PROTEIN A INTE MOTIF OF ATR INTERACTING PROTEIN. BIOCHEMISTRY V. 52 6515 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1FJ A:201;
A:202;
Valid;
Valid;
none;
none;
Kd = 5.01 uM
387.499 C17 H13 N3 O2 S3 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IPH 1.94 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF N-TERMINAL DOMAIN OF RPA70 IN COMPLEX WITH VU07 INHIBITOR HOMO SAPIENS OB-FOLD PROTEIN BINDING PROTEIN BINDING-INHIBITOR COMPLEX
Ref.: SURFACE REENGINEERING OF RPA70N ENABLES COCRYSTALLI WITH AN INHIBITOR OF THE REPLICATION PROTEIN A INTE MOTIF OF ATR INTERACTING PROTEIN. BIOCHEMISTRY V. 52 6515 2013
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 4LUZ Kd = 20 uM 1XT C29 H22 N2 O6 Cc1cccc(c1....
2 4LW1 Kd = 1400 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
3 4LWC - 1XU C28 H18 Cl3 N3 O3 S c1cc(ccc1C....
4 4LUV Kd = 1400 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
5 4LUO Kd > 2000 uM 1DZ C17 H14 N2 O2 Cc1cccc(c1....
6 4IPH Kd = 5.01 uM 1FJ C17 H13 N3 O2 S3 Cc1cccc(c1....
7 4IJH Kd = 47 uM 1EJ C17 H9 Cl F N3 O2 S2 c1cc(ccc1c....
8 5E7N Kd = 30 uM 5KR C21 H17 Br N2 O5 S Cc1ccc(cc1....
9 4IJL Kd = 135 uM 1EK C18 H12 Cl N3 O2 S2 c1ccc(cc1)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4LUZ Kd = 20 uM 1XT C29 H22 N2 O6 Cc1cccc(c1....
2 4LW1 Kd = 1400 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
3 4LWC - 1XU C28 H18 Cl3 N3 O3 S c1cc(ccc1C....
4 4LUV Kd = 1400 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
5 4LUO Kd > 2000 uM 1DZ C17 H14 N2 O2 Cc1cccc(c1....
6 4IPH Kd = 5.01 uM 1FJ C17 H13 N3 O2 S3 Cc1cccc(c1....
7 4IJH Kd = 47 uM 1EJ C17 H9 Cl F N3 O2 S2 c1cc(ccc1c....
8 5E7N Kd = 30 uM 5KR C21 H17 Br N2 O5 S Cc1ccc(cc1....
9 4IJL Kd = 135 uM 1EK C18 H12 Cl N3 O2 S2 c1ccc(cc1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4LUZ Kd = 20 uM 1XT C29 H22 N2 O6 Cc1cccc(c1....
2 4LW1 Kd = 1400 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
3 4LWC - 1XU C28 H18 Cl3 N3 O3 S c1cc(ccc1C....
4 4LUV Kd = 1400 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
5 4LUO Kd > 2000 uM 1DZ C17 H14 N2 O2 Cc1cccc(c1....
6 4IPH Kd = 5.01 uM 1FJ C17 H13 N3 O2 S3 Cc1cccc(c1....
7 4IJH Kd = 47 uM 1EJ C17 H9 Cl F N3 O2 S2 c1cc(ccc1c....
8 5E7N Kd = 30 uM 5KR C21 H17 Br N2 O5 S Cc1ccc(cc1....
9 4IJL Kd = 135 uM 1EK C18 H12 Cl N3 O2 S2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1FJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1FJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IPH; Ligand: 1FJ; Similar sites found with APoc: 232
This union binding pocket(no: 1) in the query (biounit: 4iph.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO DBH None
2 5KK4 44E None
3 1LR8 IHS None
4 6GNO XDI None
5 6MJ7 ARG None
6 6BHQ NAG NAG FUL BMA MAN MAN NAG GAL None
7 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
8 1ULE GLA GAL NAG None
9 3ZXE PGZ None
10 2BOS GLA GAL GLC None
11 2BOS GLA GAL None
12 1UPR 4IP None
13 5OCG 9R5 None
14 2Z3U CRR None
15 6FA4 D1W None
16 3SAO NKN None
17 3CBC DBS None
18 5F6U 5VK None
19 3ZW2 NAG GAL FUC None
20 1A5Z FBP None
21 2BS5 BGC GAL FUC None
22 5OO5 UUA None
23 4R38 RBF None
24 3RGA LSB None
25 1R1Q ACE ARG GLU PTR VAL ASN VAL None
26 1M5B BN1 None
27 5G3L SIA None
28 1GT4 UNA None
29 2R0H CTO None
30 4MTI 2DX None
31 4XMF HSM None
32 5HZX 2GE None
33 2HRL SIA GAL SIA BGC NGA CEQ None
34 1QD0 RR6 None
35 2ZHL NAG GAL GAL NAG None
36 4CQK PIO None
37 2P7Q GG6 None
38 4YEF 4CQ None
39 2HZQ STR None
40 3I7V ATP None
41 1Z0N BCD None
42 1H8S AIC None
43 4X5S AZM 1.62602
44 5NEA 8V8 1.62602
45 1YFS ALA 1.62602
46 3VSV XYS 1.62602
47 5TPV TYD 2.43902
48 4MNS 2AX 2.43902
49 4LH7 1X8 2.43902
50 5C9P FUC 2.43902
51 1OUK 084 2.43902
52 3GD9 GLC BGC BGC BGC 2.43902
53 4MOB ADP 2.43902
54 4OCT AKG 2.43902
55 4TS1 TYR 2.43902
56 2Y65 ADP 2.43902
57 3BJE URA 2.43902
58 2BVE PH5 2.52101
59 2XOC ADP 3.25203
60 1PDZ PGA 3.25203
61 5H9P TD2 3.25203
62 5DZT AMP 3.25203
63 2D24 XYS XYS 3.25203
64 5W75 SUC 3.25203
65 2Z49 AMG 3.25203
66 4RDL FUC GAL NDG FUC 3.25203
67 5LN8 GAL 3.25203
68 2Z48 NGA 3.25203
69 1KNM LAT 3.25203
70 3QTP 2PG 3.25203
71 6EWZ APC 3.25203
72 4KBA 1QM 3.25203
73 5M6N 7H9 3.38983
74 3AJ6 NGA 4.06504
75 5XQW 8EU 4.06504
76 5KJW 53C 4.06504
77 2W5P CL8 4.06504
78 4IAW LIZ 4.06504
79 5I8T LAC 4.06504
80 2UWN SCR 4.06504
81 2GJ5 VD3 4.06504
82 6C1S EFV 4.06504
83 3E85 BSU 4.06504
84 1FHW I5P 4.06504
85 2R09 4IP 4.06504
86 1FHX 4IP 4.06504
87 1RYD GLC 4.06504
88 2R0D 4IP 4.06504
89 1ZX5 LFR 4.06504
90 5GLT BGC GAL NAG GAL 4.87805
91 1BC5 ACE ASN TRP GLU THR PHE 4.87805
92 3WG3 A2G GAL NAG FUC 4.87805
93 5FU3 BGC BGC BGC 4.87805
94 3BP1 GUN 4.87805
95 1WW5 SGA BGC 4.87805
96 5DYO FLU 4.87805
97 5LX9 OLB 4.87805
98 2ET1 GLV 4.87805
99 1O9U ADZ 4.87805
100 3V8S 0HD 4.87805
101 4G9N NGA 4.87805
102 4BTV RB3 4.87805
103 3GD8 GOL 4.87805
104 1FAO 4IP 4.87805
105 1SLT NDG GAL 4.87805
106 5O9W AKG 4.87805
107 3PUR 2HG 4.87805
108 5FPX GLY SER SER HIS HIS HIS HIS HIS 5.30973
109 1SU2 ATP 5.69106
110 3UG4 AHR 5.69106
111 4WVW SLT 5.69106
112 4TVD BGC 5.69106
113 3UDG TMP 5.69106
114 2XMY CDK 5.69106
115 5T7I LAT NAG GAL 5.69106
116 5DEY 59T 5.69106
117 4GLW NMN 6.50407
118 3UKR CKH 6.50407
119 1OFZ FUC 6.50407
120 4IMO PWZ 6.50407
121 4MBY BGC SIA GAL 6.50407
122 1UNQ 4IP 6.50407
123 4MJ0 SIA SIA 6.50407
124 4GN8 ASO 6.50407
125 3NV3 GAL NAG MAN 6.50407
126 4X17 SIA 6.50407
127 1SDW IYT 6.50407
128 3SCH TB6 6.50407
129 3WV6 GAL GLC 6.50407
130 4X17 SIA SIA 6.50407
131 1IS3 LAT 6.50407
132 5T96 79J 6.50407
133 4L9I 8PR 6.50407
134 1TZD ADP 6.50407
135 2GU8 796 6.50407
136 3K5I ADP 6.50407
137 4YEE 4CQ 6.66667
138 3CF6 SP1 7.31707
139 5G48 1FL 7.31707
140 6GW4 CHO 7.31707
141 4ITH RCM 7.31707
142 2XN3 ID8 7.31707
143 5DRB 5FJ 7.31707
144 5KEW 6SB 7.44681
145 2G30 ALA ALA PHE 8.13008
146 5FYR INS 8.13008
147 5J75 6GQ 8.13008
148 4P25 FUC GAL NAG FUC 8.13008
149 5H9Y BGC BGC BGC BGC BGC 8.13008
150 4Z3E GAL NGA GLA BGC GAL 8.13008
151 4OPC FDA 8.13008
152 3HQP OXL 8.13008
153 5Z5I XYP 8.13008
154 2R5V HHH 8.13008
155 5BVE 4VG 8.94309
156 4Y24 TD2 8.94309
157 5HV7 RBL 8.94309
158 3FSY SCA 8.94309
159 1W8S FBP 8.94309
160 4WOE ADP 8.94309
161 1M0W ANP 8.94309
162 3QSB 743 8.94309
163 2VQ5 HBA 8.94309
164 3LXN MI1 8.94309
165 1VRP ADP 8.94309
166 1BHX ASP PHE GLU GLU ILE 9.52381
167 6F5U CQN 9.7561
168 4L4J NAG NAG BMA MAN NAG 9.7561
169 2Z77 HE7 9.7561
170 4ZGR NGA GAL 9.7561
171 3H0L ADP 9.7561
172 1MJT ITU 9.7561
173 5KWY C3S 9.7561
174 4UHL VFV 9.7561
175 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 9.7561
176 5AIG VPR 9.7561
177 1GPM AMP 9.7561
178 4POS NAG SIA GAL 10.5691
179 5HCY 60D 10.5691
180 6D61 4AA 10.5691
181 2CM4 RCL 10.5691
182 1F9V ADP 11.3821
183 3NNF AKG 11.3821
184 3SHR CMP 11.3821
185 5W0N UPU 11.3821
186 3PE2 E1B 11.3821
187 3MAG 3MA 11.3821
188 1ELI PYC 12.1951
189 4K55 H6P 12.1951
190 5X7Q GLC GLC GLC GLC GLC 12.1951
191 5X7Q GLC GLC GLC GLC 12.1951
192 2VDF OCT 12.1951
193 5VNF VAL THR SER VAL VAL 12.1951
194 4XZ3 ACP 12.1951
195 1X8X TYR 12.1951
196 2YNE NHW 12.1951
197 2YNE YNE 12.1951
198 3KLL MAL 12.1951
199 1Y7P RIP 13.0081
200 4RF7 ARG 13.0081
201 2ZWS PLM 13.0081
202 3E7S AT2 13.0081
203 3T4L ZEA 13.8211
204 4K39 SAM 13.8211
205 2D6M LBT 13.8211
206 1M6P M6P 13.8211
207 4K37 SAM 13.8211
208 2GGX NPJ 14.6341
209 1ZNY GDP 14.6341
210 2ZQO NGA 15.4472
211 6FXR AKG 15.4472
212 5OES ADP 15.4472
213 2OVD DAO 15.4472
214 5YJS SAL 16.2602
215 4LO2 GAL BGC 16.2602
216 4OUJ LBT 16.2602
217 4MA6 28E 16.2602
218 5MUA GAL 17.0732
219 5EW9 5VC 17.0732
220 3QH2 3NM 17.0732
221 1IA9 ANP 17.0732
222 1UW1 ADP 17.5
223 4RYV ZEA 18.6992
224 4M1U A2G MBG 21.9512
225 4WUP 3UF 21.9512
226 2YKL NLD 21.9512
227 5EOB 5QQ 23.5772
228 3BWR GAL NGA SIA GAL BGC 24.3902
229 1C1L GAL BGC 25.2033
230 6E2B PT7 26.3158
231 4YRI 4JH 27.6423
232 4O12 2QG 28.4553
Pocket No.: 2; Query (leader) PDB : 4IPH; Ligand: 1FJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4iph.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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