Receptor
PDB id Resolution Class Description Source Keywords
3BRN 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AM182 SEROTONIN COMPLEX ARGAS MONOLAKENSIS BETA BARREL LIPOCALIN LIGAND BINDING PROTEIN
Ref.: STRUCTURE, FUNCTION, AND EVOLUTION OF BIOGENIC AMIN PROTEINS IN SOFT TICKS. J.BIOL.CHEM. V. 283 18721 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SRO A:158;
B:158;
Valid;
Valid;
none;
none;
Kd < 2 nM
176.215 C10 H12 N2 O c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BRN 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AM182 SEROTONIN COMPLEX ARGAS MONOLAKENSIS BETA BARREL LIPOCALIN LIGAND BINDING PROTEIN
Ref.: STRUCTURE, FUNCTION, AND EVOLUTION OF BIOGENIC AMIN PROTEINS IN SOFT TICKS. J.BIOL.CHEM. V. 283 18721 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3BRN Kd < 2 nM SRO C10 H12 N2 O c1cc2c(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 3BRN Kd < 2 nM SRO C10 H12 N2 O c1cc2c(cc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3BU1 Kd = 7.1 nM HSM C5 H9 N3 c1c(nc[nH]....
2 3BRN Kd < 2 nM SRO C10 H12 N2 O c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SRO; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SRO 1 1
2 ASE 0.581818 0.785714
3 TSS 0.48 0.823529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BRN; Ligand: SRO; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 3brn.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GJ5 VD3 0.01295 0.43775 None
2 4PSB GA3 0.02013 0.42431 None
3 3SAO NKN 0.0082 0.42112 None
4 4B7P 9UN 0.04813 0.41404 None
5 3L2B B4P 0.03508 0.41152 None
6 3IX8 TX3 0.02318 0.41035 None
7 4XBT 3ZQ 0.01625 0.41023 None
8 3QP4 HL0 0.01445 0.40932 None
9 3E2M E2M 0.02966 0.40536 None
10 1M7G ADX 0.04346 0.40281 None
11 5HYR EST 0.01965 0.40184 None
12 4XBT FLC 0.02441 0.40087 None
13 3RGA LSB 0.01594 0.40769 1.27389
14 4I94 ANP 0.01961 0.40253 1.27389
15 5ML3 DL3 0.004544 0.46325 1.34228
16 1XG4 ICT 0.01821 0.40838 1.91083
17 2BJ4 OHT 0.02644 0.40166 1.91083
18 1WUB OTP 0.04213 0.41448 2.54777
19 5HES 032 0.02223 0.40895 2.54777
20 5W10 CMP 0.02643 0.40062 2.54777
21 3I59 N6R 0.0216 0.40513 3.18471
22 1OC7 MA3 0.04792 0.40266 3.18471
23 2WW4 ADP 0.01786 0.40162 3.18471
24 5AYE BMA BMA 0.01752 0.40075 3.18471
25 1OGX EQU 0.003215 0.44278 3.81679
26 1H4H XYP XYS XYP 0.002347 0.45098 3.82166
27 1A8R GTP 0.01438 0.41611 3.82166
28 5A5W GUO 0.0413 0.41127 3.82166
29 4Q0L V14 0.02775 0.40753 3.82166
30 4K38 SAM 0.01902 0.40742 3.82166
31 2Q2V NAD 0.03204 0.41407 4.4586
32 1R5L VIV 0.03184 0.40253 4.4586
33 3EEB IHP 0.02058 0.40173 4.4586
34 3FS1 MYR 0.02138 0.40068 4.4586
35 4Q9N NAI 0.03652 0.40767 5.09554
36 4CCN OGA 0.009028 0.40627 5.09554
37 3ZO7 K6H 0.006165 0.41971 5.31915
38 1YQZ FAD 0.04024 0.42784 5.73248
39 3JRS A8S 0.01226 0.42136 5.73248
40 4L9Z OXL 0.03283 0.40898 5.73248
41 4L77 CNL 0.01114 0.40398 5.73248
42 2Z6D FMN 0.0249 0.40172 6.15385
43 1PZX PLM 0.008602 0.42888 6.36943
44 1SR7 MOF 0.0256 0.41631 6.36943
45 1Y0G 8PP 0.02053 0.43169 7.00637
46 2I6A 5I5 0.01522 0.41367 7.00637
47 1TB3 FMN 0.04076 0.40336 7.00637
48 2RDT 2RD 0.02835 0.41356 7.64331
49 4NNB OAA 0.03414 0.41208 7.64331
50 4NG2 OHN 0.01123 0.42787 7.9646
51 4TWP AXI 0.04838 0.42398 8.28025
52 4P7X YCP 0.009458 0.42064 8.28025
53 4P7X AKG 0.009458 0.42064 8.28025
54 4UHL VFV 0.02886 0.41661 8.9172
55 4AZP A9M 0.01502 0.42124 9.42029
56 2PTR 2SA 0.01314 0.42626 9.55414
57 2VAR KDG 0.01317 0.40961 10.1911
58 2VAR KDF 0.01386 0.4085 10.1911
59 1C1L GAL BGC 0.008364 0.40908 10.219
60 2E56 MYR 0.03162 0.41196 10.4167
61 4QM9 CYS 0.009334 0.40625 10.828
62 4BCS BTN 0.02217 0.40261 11.2
63 2E2R 2OH 0.03018 0.41585 12.1019
64 5GM5 CBI 0.01443 0.41519 12.1019
65 3RI1 3RH 0.01856 0.41818 14.0127
66 1ZB6 GST 0.04476 0.4012 14.6497
67 1ZB6 DIN 0.04258 0.4012 14.6497
68 3P7I P7I 0.007129 0.41354 15.9236
69 2R5V HHH 0.007047 0.42074 17.1975
70 2QS8 MET 0.008198 0.41187 17.1975
71 2IMP LAC 0.003089 0.40652 17.1975
72 4K3H 1OM 0.02913 0.4005 18.6441
73 1HG4 LPP 0.03041 0.40697 19.7133
74 3SCH TB6 0.005145 0.40717 19.7452
75 5DQ8 FLF 0.03271 0.41039 21.0191
76 1FDQ HXA 0.02314 0.41299 30.5344
77 1QFT HSM 0.000001536 0.49962 42.6752
Pocket No.: 2; Query (leader) PDB : 3BRN; Ligand: SRO; Similar sites found: 62
This union binding pocket(no: 2) in the query (biounit: 3brn.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4USF 6UI 0.01763 0.41683 None
2 2P7Q GG6 0.008546 0.41085 None
3 3T3C 017 0.02919 0.40944 None
4 4P6X HCY 0.03927 0.40786 None
5 2AMT GPP 0.0325 0.40417 None
6 5T2Z 017 0.03918 0.40337 None
7 5DXE EST 0.02056 0.40049 None
8 2RDQ AKG 0.01741 0.41339 1.91083
9 4P6C RES 0.01129 0.41247 1.91083
10 1VYF OLA 0.03362 0.40259 2.96296
11 2QO4 CHD 0.009593 0.43878 3.1746
12 4WNP 3RJ 0.00229 0.45187 3.18471
13 4WB6 ATP 0.02903 0.40704 3.18471
14 1I06 TZL 0.01238 0.40272 3.18471
15 3FW9 SLX 0.01542 0.41429 3.82166
16 1LN1 DLP 0.04755 0.40396 3.82166
17 1K27 MTM 0.02502 0.40283 3.82166
18 3RFA SAM 0.0232 0.4022 3.82166
19 5G5W R8C 0.04117 0.40065 3.82166
20 5A89 ADP 0.04701 0.41171 3.84615
21 4QJP V1F 0.005031 0.44721 4.4586
22 5ISY NAD 0.01512 0.40567 4.4586
23 5I35 ANP 0.0213 0.40298 4.4586
24 3THR C2F 0.0218 0.40246 4.4586
25 1DFO FFO 0.02248 0.40068 4.4586
26 1RZM PEP 0.006889 0.40466 5.09554
27 2GQS ADP 0.02408 0.40074 5.09554
28 4CC6 L5Y 0.01522 0.40073 5.09554
29 1ERB ETR 0.00771 0.44042 5.73248
30 3PQB VGP 0.0156 0.41709 5.73248
31 3G6K POP 0.03511 0.40784 6.16883
32 3G6K FAD 0.03187 0.40784 6.16883
33 3OJI PYV 0.002738 0.45416 6.36943
34 3STD MQ0 0.0326 0.40431 6.36943
35 5F7J ADE 0.0247 0.40389 6.36943
36 5AA4 6X4 0.04317 0.40229 6.36943
37 4QDC ASD 0.005984 0.43022 7.00637
38 4D2S DYK 0.005801 0.42585 7.00637
39 4JP3 CIT 0.0127 0.40962 7.00637
40 4K33 ACP 0.02239 0.40478 7.00637
41 2WCJ M21 0.01563 0.41741 7.0922
42 2X2M X2M 0.005932 0.43695 7.64331
43 1UU6 BGC BGC BGC BGC 0.01949 0.41576 7.64331
44 3TKI S25 0.00868 0.4593 8.28025
45 4NJS G08 0.04836 0.40171 9.09091
46 2RHW C0E 0.03215 0.40972 9.55414
47 4WB7 ATP 0.03908 0.40916 9.55414
48 4DOO DAO 0.0181 0.40683 9.55414
49 1NBU PH2 0.01001 0.4144 10.084
50 4D86 ADP 0.02091 0.40695 10.1911
51 4CPH LH4 0.01414 0.41043 10.2362
52 4R38 RBF 0.01958 0.4086 10.7143
53 5BYZ 4WE 0.02979 0.41192 10.828
54 3STK PLM 0.01522 0.43082 11.3636
55 3U7S 017 0.03719 0.40123 12.1212
56 5JSP DQY 0.01156 0.40242 12.7389
57 5D48 L96 0.03592 0.40425 13.3758
58 5OO5 UUA 0.02223 0.40041 13.7097
59 3O0G 3O0 0.008435 0.42225 15.2866
60 1ZHX HC3 0.03384 0.40422 15.9236
61 1RE9 DSO 0.004947 0.44802 19.7452
62 3MVH WFE 0.03552 0.40589 28.6624
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