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Receptor
PDB id Resolution Class Description Source Keywords
3ACL 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN PIRIN IN COMPLEX WITH TRIPHENYL C HOMO SAPIENS CUPIN INHIBITOR COMPLEX IRON METAL BINDING PROTEIN
Ref.: A SMALL-MOLECULE INHIBITOR SHOWS THAT PIRIN REGULAT MIGRATION OF MELANOMA CELLS NAT.CHEM.BIOL. V. 6 667 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3F1 A:302;
Valid;
none;
Kd = 0.6 uM
399.526 C21 H21 N O3 S2 Cc1cc...
FE2 A:301;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ACL 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN PIRIN IN COMPLEX WITH TRIPHENYL C HOMO SAPIENS CUPIN INHIBITOR COMPLEX IRON METAL BINDING PROTEIN
Ref.: A SMALL-MOLECULE INHIBITOR SHOWS THAT PIRIN REGULAT MIGRATION OF MELANOMA CELLS NAT.CHEM.BIOL. V. 6 667 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3ACL Kd = 0.6 uM 3F1 C21 H21 N O3 S2 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 3ACL Kd = 0.6 uM 3F1 C21 H21 N O3 S2 Cc1ccc(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3ACL Kd = 0.6 uM 3F1 C21 H21 N O3 S2 Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3F1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3F1 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ACL; Ligand: 3F1; Similar sites found with APoc: 292
This union binding pocket(no: 1) in the query (biounit: 3acl.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 1VJY 460 1.35135
3 4CS4 AXZ 1.45985
4 4CS4 ANP 1.45985
5 5A3T MMK 1.68919
6 4WHZ 3NL 1.68919
7 2RKV ZBA 1.68919
8 2IU8 PLM 1.68919
9 3WV6 GAL BGC 1.68919
10 2OVW CBI 1.68919
11 1GQG DCD 1.68919
12 2OJW ADP 1.68919
13 2Z3U CRR 1.68919
14 2QPU QPU 1.68919
15 4ONA UW1 1.68919
16 2QPU QPS 1.68919
17 3G5D 1N1 1.74825
18 1PZO CBT 1.90114
19 3RDO BTN 1.96078
20 4NPL AKG 2
21 3LVW GSH 2.02703
22 4BVA T3 2.02703
23 1UNB PN1 2.02703
24 1UNB AKG 2.02703
25 2Y6Q I7T 2.02703
26 4CFT H4B 2.0316
27 4CU1 H4B 2.0316
28 1S4M LUM 2.04778
29 5HWV MBN 2.30769
30 3TCT 3MI 2.3622
31 2VL1 GLY GLY 2.36486
32 1F9V ADP 2.36486
33 4Z87 GDP 2.36486
34 5FPE 3TR 2.36486
35 5BVE 4VG 2.36486
36 3VHE 42Q 2.36486
37 5GLT BGC GAL NAG GAL 2.36486
38 5EQY 5RA 2.36486
39 4L3L 5FI 2.36486
40 4G31 0WH 2.36486
41 4P8K FAD 2.36486
42 4P8K 38C 2.36486
43 4RF7 ARG 2.36486
44 4AZC NGW 2.36486
45 5VC5 96M 2.42215
46 2RDQ AKG 2.43056
47 3SAO DBH 2.5
48 2D6M LBT 2.51572
49 6FOF LAT 2.55102
50 3EFS BTN 2.57511
51 3UW5 MAA CHG PRO 0DQ 2.58621
52 1Y0G 8PP 2.6178
53 3NZ1 3NY 2.68199
54 1Y42 TYR 2.7027
55 5JWP AKG 2.7027
56 3P3N AKG 2.7027
57 2Y0I AKG 2.7027
58 2XUM OGA 2.7027
59 3DLG GWE 2.7027
60 5MW4 5JU 2.7027
61 2XGT NSS 2.7027
62 2J3M PRI 2.7027
63 4N70 2HX 2.7027
64 4B7E OGA 2.7027
65 5W4W 9WG 2.7027
66 4KBA 1QM 2.7027
67 1ELI PYC 2.7027
68 3T1A 5MA 2.7027
69 2J3M ATP 2.7027
70 2WA4 069 2.7027
71 3ZJX BOG 2.76817
72 5NFB 8VT 2.84091
73 1OFL NGK GCD 2.9106
74 2XVD AS6 2.98013
75 5JSP DQY 2.98507
76 5XEG AKG 3.0303
77 2PR5 FMN 3.0303
78 3RWP ABQ 3.04054
79 4OYA 1VE 3.04054
80 1GP6 SIN 3.04054
81 1GP6 QUE 3.04054
82 1GP6 DH2 3.04054
83 5L13 6ZE 3.04054
84 3IAL PR8 3.04054
85 4DQ2 BTX 3.04878
86 4GKY MAN 3.06513
87 3I3X U22 3.0888
88 1U29 I3P 3.10078
89 5OCG 9R5 3.1746
90 5HV0 AKG 3.22581
91 3AGC RCC 3.26087
92 1ULE GLA GAL NAG 3.33333
93 5KJW 53C 3.37838
94 5L2R MLA 3.37838
95 3OV6 MK0 3.37838
96 1E1O LYS 3.37838
97 5O9W AKG 3.37838
98 5L2M 6ZY 3.37838
99 2J5B TYE 3.37838
100 4J36 1HR 3.37838
101 4GCZ FMN 3.37838
102 2BQP GLC 3.4188
103 4YGF AZM 3.4188
104 6FA4 D1W 3.46821
105 3EM0 CHD 3.62319
106 6E1Q CFA 3.71622
107 1SDW IYT 3.71622
108 3A5Y KAA 3.71622
109 1OUK 084 3.71622
110 2XCG XCG 3.71622
111 1KOR SIN 3.71622
112 5VAD 91Y 3.71622
113 5G48 1FL 3.71622
114 4YDQ HFG 3.71622
115 4YDQ ANP 3.71622
116 5VAD PRO 3.71622
117 3PP0 03Q 3.71622
118 3SSO SAH 3.71622
119 5LXB 7A9 3.71901
120 6EWZ APC 3.79747
121 1KGI T4A 3.93701
122 2CFC KPC 4
123 4YBN FAD 4.01786
124 4WOE ADP 4.05405
125 2NZ2 CIR 4.05405
126 5TUF TDC 4.05405
127 1GPM AMP 4.05405
128 5TZO 7V7 4.05405
129 6E08 NAP 4.05405
130 1VPV PLM 4.05405
131 5XIJ ANP 4.05405
132 5XIJ 873 4.05405
133 5EW9 5VC 4.05904
134 4WVW SLT 4.16667
135 1QKQ MAN 4.22535
136 1TT8 PHB 4.26829
137 2Z77 HE7 4.31655
138 3NV3 GAL NAG MAN 4.34783
139 4MOB ADP 4.39189
140 5TSU CYS 4.39189
141 3E9I XAH 4.39189
142 2CYC TYR 4.39189
143 2CYB TYR 4.39189
144 2X34 UQ8 4.41989
145 4TWP AXI 4.42804
146 5H9P TD2 4.43038
147 4OCT AKG 4.5045
148 6ALW BMJ 4.51389
149 6ALW BNV 4.51389
150 3STK PLM 4.54545
151 2Z6D FMN 4.61538
152 2WLG SOP 4.65116
153 2Z6C FMN 4.65116
154 2DXU BT5 4.68085
155 1WPY BTN 4.68085
156 3A5Z KAA 4.71204
157 3JQ3 ADP 4.72973
158 4O12 2QG 4.72973
159 1FHX 4IP 4.72973
160 1Y52 BTN 4.7619
161 2AG4 OLA 4.87805
162 2AG4 LP3 4.87805
163 3L5R 47X 4.91803
164 2GJ5 VD3 4.93827
165 3PE2 E1B 5.04451
166 1VA6 ADP 5.06757
167 1VA6 P2S 5.06757
168 5VNF VAL THR SER VAL VAL 5.06757
169 1HXD BTN 5.06757
170 5LIA 6XN 5.06757
171 6GNO XDI 5.18518
172 2P7Q GG6 5.26316
173 1P0Z FLC 5.34351
174 3CM2 X23 5.38462
175 5X7Q GLC GLC GLC GLC 5.40541
176 5X7Q GLC GLC GLC GLC GLC 5.40541
177 5DEY 59T 5.40541
178 4TS1 TYR 5.40541
179 3UW4 MAA CHG PRO 0DQ 5.43478
180 5OQW A4E 5.51181
181 4QAC KK3 5.52995
182 2XMY CDK 5.74324
183 5XVG 8FX 5.80205
184 1F5F DHT 5.85366
185 5FUI APY 6.06061
186 3G08 FEE 6.06061
187 1MDC PLM 6.06061
188 3CBC DBS 6.06061
189 5FKP 6UL 6.06061
190 4HWS 1B3 6.08108
191 5C5T AKG 6.14035
192 6MPT C30 6.29371
193 5C83 4YN 6.36364
194 3H0L ADP 6.38298
195 6DQU GLY ILE ILE ASN THR LEU 6.41892
196 1OPK P16 6.41892
197 1H3F TYE 6.41892
198 3FW4 CAQ 6.74157
199 5FWJ MMK 6.75676
200 5IVE 6E8 6.75676
201 5M6N 7H9 6.77966
202 5Y4R C2E 6.89655
203 3VQ2 LP4 LP5 MYR DAO 6.94444
204 4TW7 37K 7.03125
205 2YKL NLD 7.07547
206 1ODM ASV 7.09459
207 2JLD AG1 7.09459
208 4MTI 2DX 7.09459
209 4F7E 0SH 7.14286
210 2VSL MAA LYS PRO PHE 7.29167
211 3VHH VHH 7.31707
212 1N07 FMN 7.36196
213 3MVH WFE 7.43243
214 6CC0 EWM 7.43243
215 5XIO HFG 7.43243
216 4NAO AKG 7.43243
217 2WKQ FMN 7.43243
218 3M3E GAL A2G NPO 7.45342
219 1I7M PUT 7.46269
220 1GZW GAL BGC 7.46269
221 1I7M CG 7.46269
222 3OYW TDG 7.46269
223 5XLY C2E 7.5188
224 1H2M OGA 7.69231
225 1TW4 CHD 8
226 5UKL SIX 8.06452
227 4CQE CQE 8.10811
228 3P7N FMN 8.13953
229 1IS3 LAT 8.14815
230 5A89 ADP 8.33333
231 5A89 FMN 8.33333
232 1UYY BGC BGC 8.39695
233 5F3I 5UJ 8.44595
234 4HWT 1B2 8.44595
235 5LY2 OGA 8.44595
236 5FWE OGA 8.44595
237 5DQ8 FLF 8.75
238 1MVQ MMA 8.8983
239 5H9Q TD2 9.03226
240 4H2V AMP 9.09091
241 4XTX 590 9.12162
242 2RCU BUJ 9.45946
243 1OJK GLC BGC 9.45946
244 1OJJ GLC GAL 9.45946
245 1H2K OGA 9.7561
246 2ARC ARA 9.7561
247 1QY1 PRZ 9.77011
248 4L4J NAG NAG BMA MAN NAG 9.95475
249 4EES FMN 10.4348
250 3ZXE PGZ 10.5263
251 3A16 PXO 10.8108
252 5HV7 RBL 10.8108
253 4W9N TCL 11.1486
254 4BG4 ADP 11.1486
255 1XXR MAN 11.1801
256 3N0Y APC 11.7318
257 6DZN AE3 11.7371
258 3IWD M2T 11.7647
259 1GT4 UNA 11.9497
260 4FFG 0U8 12.1622
261 4FFG LBS 12.1622
262 5OX6 A1Z 12.3016
263 2JIG PD2 12.5
264 4M26 AKG 12.5
265 1LSH PLD 12.8378
266 4WUJ FMN 12.9252
267 2YMZ LAT 13.0769
268 5U98 1KX 13.1313
269 5WL1 CUY 13.1313
270 5WL1 D3D 13.1313
271 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 13.1313
272 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 13.2653
273 2QL9 CIT 13.4021
274 3DZ6 M8E 13.4328
275 5W10 CMP 13.8462
276 2CJU PHX 14.1593
277 3VZ3 SSN 14.1892
278 4WO4 JLS 14.4928
279 43CA NPO 15.0442
280 3RUG DB6 15.1961
281 1LES GLC FRU 15.3846
282 1SBR VIB 15.5
283 2X32 OTP 15.6425
284 2ZMF CMP 15.873
285 5FRE SIA GAL 15.9794
286 5TVF CGQ 16.4706
287 5FYR INS 17.9054
288 1FAO 4IP 18.254
289 2Y8L ADP 18.3908
290 2V92 ATP 18.3908
291 2GU8 796 20
292 5NLD LBT 23.741
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