Receptor
PDB id Resolution Class Description Source Keywords
3D6V 2.2 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF 4-(TRIFLUOROMETHYLDIAZIRINYL) PHENYLALANYL-TRNA SYNTHETASE METHANOCALDOCOCCUS JANNASCHII PHOTOCROSSLINKING UNNATURAL AMINO ACID AMINOACYL-TRNA SYNTHETASE ATP-BINDING CYTOPLASM LIGASE NUCLEOTIDE- BINDING PROTEIN BIOSYNTHESIS
Ref.: A GENETICALLY ENCODED DIAZIRINE PHOTOCROSSLINKER IN ESCHERICHIA COLI CHEMBIOCHEM V. 8 2210 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:401;
Invalid;
none;
submit data
78.133 C2 H6 O S C(CS)...
TFQ A:400;
Valid;
none;
submit data
247.214 C11 H12 F3 N O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N5U 1.6 Å EC: 6.1.1.1 STRUCTURE OF P-BORONOPHENYLALANYL TRNA SYNTHETASE IN COMPLEX BORONOPHENYLALANINE AND ADENOSINE MONOPHOSPHATE METHANOCALDOCOCCUS JANNASCHII (STRAIN 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440) AMINOACYLATION LIGASE NON-NATURAL AMINO ACID SYNTHETIC BI
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC COTRANSLATIONAL INCORPORATION OF P-BORONOPHENYLALANINE INTO BIOSYNT PROTEINS. BIOCHEMISTRY V. 57 2597 2018
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
2 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
3 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
4 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
5 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
6 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
7 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
8 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
10 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
11 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
12 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
13 5NSF - 96Z C13 H15 N O2 C1C=CC2=CC....
14 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
15 6WRN - NIY C9 H10 N2 O5 c1cc(c(cc1....
16 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
17 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
18 6WRK - NIY C9 H10 N2 O5 c1cc(c(cc1....
19 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
20 6WRQ - NIY C9 H10 N2 O5 c1cc(c(cc1....
21 6WRT - NIY C9 H10 N2 O5 c1cc(c(cc1....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2CYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
3 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
4 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
5 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
6 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
7 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
8 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
9 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
11 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
12 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
13 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
14 5NSF - 96Z C13 H15 N O2 C1C=CC2=CC....
15 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
16 6WRN - NIY C9 H10 N2 O5 c1cc(c(cc1....
17 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
18 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
19 6WRK - NIY C9 H10 N2 O5 c1cc(c(cc1....
20 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
21 6WRQ - NIY C9 H10 N2 O5 c1cc(c(cc1....
22 6WRT - NIY C9 H10 N2 O5 c1cc(c(cc1....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2CYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
3 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
4 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
5 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
6 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
7 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
8 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
9 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
11 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
12 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
13 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
14 5NSF - 96Z C13 H15 N O2 C1C=CC2=CC....
15 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
16 6WRN - NIY C9 H10 N2 O5 c1cc(c(cc1....
17 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
18 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
19 6WRK - NIY C9 H10 N2 O5 c1cc(c(cc1....
20 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
21 6WRQ - NIY C9 H10 N2 O5 c1cc(c(cc1....
22 6WRT - NIY C9 H10 N2 O5 c1cc(c(cc1....
23 2CYC - TYR C9 H11 N O3 c1cc(ccc1C....
24 1Q11 - TYE C9 H13 N O2 c1cc(ccc1C....
25 5THH - TYR C9 H11 N O3 c1cc(ccc1C....
26 3VGJ - TYR AMP n/a n/a
27 2J5B - TYE C9 H13 N O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TFQ; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 TFQ 1 1
2 PFF 0.619048 0.833333
3 TYR 0.595238 0.666667
4 DTY 0.595238 0.666667
5 PHI 0.545455 0.774194
6 4BF 0.545455 0.774194
7 T11 0.54 0.622222
8 0A1 0.521739 0.611111
9 4AF 0.521739 0.6875
10 7N8 0.521739 0.605263
11 4CF 0.510638 0.709677
12 PHE 0.5 0.785714
13 DPN 0.5 0.785714
14 PBF 0.45283 0.666667
15 YOF 0.423077 0.694444
16 DAH 0.42 0.621622
Similar Ligands (3D)
Ligand no: 1; Ligand: TFQ; Similar ligands found: 86
No: Ligand Similarity coefficient
1 PTR 0.9680
2 BFL 0.9171
3 SYD 0.9084
4 LC1 0.9011
5 20N 0.8996
6 1OU 0.8996
7 D25 0.8989
8 SQG 0.8967
9 HDI 0.8957
10 FZ6 0.8957
11 M28 0.8947
12 IBP 0.8936
13 HHB 0.8926
14 TEF 0.8916
15 F6R 0.8912
16 8V8 0.8906
17 6PG 0.8899
18 W1G 0.8896
19 3VR 0.8892
20 B15 0.8883
21 PB2 0.8879
22 BP5 0.8872
23 S0J 0.8871
24 72D 0.8864
25 EPE 0.8863
26 RYY 0.8840
27 5TT 0.8836
28 CT0 0.8834
29 GJG 0.8828
30 FCW 0.8826
31 RYJ 0.8825
32 PV4 0.8824
33 U55 0.8820
34 REG 0.8815
35 CR4 0.8798
36 BMZ 0.8797
37 5NR 0.8794
38 1Q1 0.8777
39 M25 0.8777
40 D26 0.8769
41 YI6 0.8767
42 EAA 0.8756
43 VIB 0.8754
44 PHQ ALA 0.8754
45 2L7 0.8751
46 35K 0.8751
47 HPK 0.8735
48 TLT 0.8726
49 NAL 0.8725
50 TFM 0.8715
51 ZAR 0.8707
52 39R 0.8701
53 C5F 0.8696
54 RF2 0.8694
55 J1K 0.8692
56 EZL 0.8691
57 FZ0 0.8688
58 4UM 0.8687
59 OLU 0.8685
60 120 0.8683
61 BSU 0.8678
62 124 0.8675
63 0QA 0.8658
64 FTK 0.8652
65 9F5 0.8641
66 S62 0.8637
67 ESJ 0.8636
68 S45 0.8636
69 109 0.8616
70 AD6 0.8602
71 SGN 0.8601
72 A4Z 0.8601
73 8EU 0.8599
74 4CN 0.8587
75 KWV 0.8586
76 2OX 0.8586
77 7ZO 0.8577
78 PTB 0.8576
79 A5K 0.8573
80 NK5 0.8572
81 TBJ 0.8569
82 J84 0.8558
83 PHE ALA 0.8557
84 0UL 0.8556
85 K0G 0.8539
86 RYV 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N5U; Ligand: AMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5n5u.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N5U; Ligand: AMP; 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: 5n5u.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5N5U; Ligand: 7N8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5n5u.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5N5U; Ligand: 7N8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5n5u.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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