Receptor
PDB id Resolution Class Description Source Keywords
5EEG 2.26 Å EC: 2.1.1.- CRYSTAL STRUCTURE OF CARMINOMYCIN-4-O-METHYLTRANSFERASE DNRK COMPLEX WITH TETRAZOLE-SAH STREPTOMYCES PEUCETIUS UNNATURAL SUBSTRATE STRUCTURAL GENOMICS PSI-BIOLOGY PROTESTRUCTURE INITIATIVE ENZYME DISCOVERY FOR NATURAL PRODUCT BIOSYNTHESIS NATPRO TRANSFERASE
Ref.: FUNCTIONAL ADOMET ISOSTERES RESISTANT TO CLASSICAL DEGRADATION PATHWAYS. ACS CHEM.BIOL. V. 11 2484 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S8M B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
408.439 C14 H20 N10 O3 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EEH 1.82 Å EC: 2.1.1.- CRYSTAL STRUCTURE OF CARMINOMYCIN-4-O-METHYLTRANSFERASE DNRK COMPLEX WITH SAH AND 2-CHLORO-4-NITROPHENOL STREPTOMYCES PEUCETIUS UNNATURAL SUBSTRATE STRUCTURAL GENOMICS PSI-BIOLOGY PROTESTRUCTURE INITIATIVE ENZYME DISCOVERY FOR NATURAL PRODUCT BIOSYNTHESIS NATPRO TRANSFERASE
Ref.: FUNCTIONAL ADOMET ISOSTERES RESISTANT TO CLASSICAL DEGRADATION PATHWAYS. ACS CHEM.BIOL. V. 11 2484 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 57 families.
1 1TW2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5EEH - P9P C6 H4 Cl N O3 c1cc(c(cc1....
3 5EEG - S8M C14 H20 N10 O3 S c1nc(c2c(n....
4 1TW3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
5 4WXH - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 50 families.
1 1TW2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5EEH - P9P C6 H4 Cl N O3 c1cc(c(cc1....
3 5EEG - S8M C14 H20 N10 O3 S c1nc(c2c(n....
4 1TW3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
5 4WXH - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 1TW2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5EEH - P9P C6 H4 Cl N O3 c1cc(c(cc1....
3 5EEG - S8M C14 H20 N10 O3 S c1nc(c2c(n....
4 1TW3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
5 4WXH - SAH C14 H20 N6 O5 S c1nc(c2c(n....
6 3I53 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 1R00 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
8 1QZZ - SAM C15 H22 N6 O5 S C[S@@+](CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S8M; Similar ligands found: 113
No: Ligand ECFP6 Tc MDL keys Tc
1 S8M 1 1
2 A7D 0.674419 0.887324
3 SAH 0.655556 0.901408
4 DSH 0.635294 0.876712
5 3DH 0.607143 0.833333
6 DTA 0.590361 0.847222
7 MTA 0.583333 0.833333
8 5X8 0.569892 0.873239
9 SXZ 0.563107 0.831169
10 XYA 0.54321 0.805556
11 RAB 0.54321 0.805556
12 ADN 0.54321 0.805556
13 5N5 0.511905 0.805556
14 5CD 0.505882 0.816901
15 A4D 0.505882 0.830986
16 A5D 0.494949 0.847222
17 EP4 0.488636 0.786667
18 M2T 0.483146 0.789474
19 J7C 0.473684 0.802632
20 A 0.473118 0.779221
21 AMP 0.473118 0.779221
22 6RE 0.468085 0.792208
23 TT8 0.466667 0.876712
24 AAT 0.466019 0.828947
25 SFG 0.46 0.859155
26 A3N 0.458333 0.797297
27 ZAS 0.457447 0.875
28 SMM 0.457143 0.8
29 SRA 0.452632 0.7625
30 EEM 0.451923 0.807692
31 SA8 0.45098 0.828947
32 AMP MG 0.447917 0.7375
33 AOC 0.447917 0.808219
34 SAI 0.446602 0.863014
35 SSA 0.443396 0.727273
36 A2D 0.443299 0.759494
37 ABM 0.443299 0.759494
38 SAM 0.442308 0.831169
39 GSU 0.441441 0.747126
40 LSS 0.440367 0.711111
41 AN2 0.44 0.772152
42 GJV 0.438776 0.782051
43 S4M 0.438776 0.8
44 ADP MG 0.435644 0.728395
45 ADX 0.435644 0.709302
46 5CA 0.435185 0.727273
47 MAO 0.434343 0.835443
48 A12 0.434343 0.775
49 AP2 0.434343 0.775
50 BA3 0.434343 0.759494
51 A5A 0.433962 0.712644
52 A6D 0.432432 0.797468
53 K15 0.432432 0.797468
54 BEF ADP 0.431373 0.710843
55 ADP BEF 0.431373 0.710843
56 5AD 0.430233 0.757143
57 ADP 0.43 0.759494
58 5AS 0.43 0.688889
59 AP5 0.43 0.759494
60 B4P 0.43 0.759494
61 S7M 0.429907 0.831169
62 KAA 0.428571 0.741573
63 DSZ 0.427273 0.727273
64 Y3J 0.426966 0.736111
65 VMS 0.425926 0.696629
66 54H 0.425926 0.696629
67 SON 0.425743 0.775
68 7D7 0.425287 0.753425
69 ME8 0.424779 0.783133
70 5AL 0.424528 0.75
71 62X 0.423423 0.777778
72 AD9 0.423077 0.740741
73 TSB 0.422018 0.704545
74 53H 0.422018 0.688889
75 CA0 0.421569 0.740741
76 MHZ 0.421569 0.858974
77 AU1 0.421569 0.78481
78 M33 0.421569 0.75
79 G5A 0.419048 0.727273
80 NEC 0.418367 0.733333
81 8QN 0.418182 0.75
82 GEK 0.418182 0.864865
83 50T 0.417476 0.75
84 ATP 0.417476 0.759494
85 ACP 0.417476 0.7625
86 SRP 0.416667 0.775
87 3AM 0.416667 0.74359
88 TAT 0.415094 0.753086
89 0UM 0.414414 0.794872
90 A1R 0.414414 0.777778
91 APR 0.413462 0.759494
92 AR6 0.413462 0.759494
93 APC 0.413462 0.775
94 5FA 0.413462 0.759494
95 AQP 0.413462 0.759494
96 PRX 0.413462 0.7625
97 52H 0.412844 0.688889
98 AHX 0.410714 0.768293
99 NVA LMS 0.410714 0.711111
100 SAP 0.409524 0.743902
101 ADV 0.409524 0.775
102 ADP PO3 0.409524 0.75641
103 RBY 0.409524 0.775
104 AGS 0.409524 0.743902
105 ATP MG 0.40566 0.728395
106 LAD 0.403509 0.780488
107 WAQ 0.403509 0.777778
108 GAP 0.401869 0.719512
109 ACQ 0.401869 0.7625
110 ANP 0.401869 0.78481
111 NSS 0.401786 0.727273
112 AMO 0.401786 0.775
113 FYA 0.4 0.794872
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5eeh.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5eeh.bio1) has 84 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5eeh.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5EEH; Ligand: SAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5eeh.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5eeh.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5eeh.bio1) has 85 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5eeh.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5EEH; Ligand: SAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5eeh.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5eeh.bio2) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5eeh.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5eeh.bio2) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 5eeh.bio2) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 5eeh.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 5EEH; Ligand: SAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 5eeh.bio2) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 5eeh.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 5eeh.bio2) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 5eeh.bio2) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 5EEH; Ligand: P9P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 5eeh.bio2) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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