Receptor
PDB id Resolution Class Description Source Keywords
1MDZ 2.07 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF ARNB AMINOTRANSFERASE WITH CYCLOSERINE PYRIDOXAL 5' PHOSPHATE SALMONELLA TYPHIMURIUM TYPE 1 AMINOTRANSFERASE FOLD TRANSFERASE
Ref.: STRUCTURAL STUDIES OF SALMONELLA TYPHIMURIUM ARNB ( AMINOTRANSFERASE: A 4-AMINO-4-DEOXY-L-ARABINOSE LIPOPOLYSACCHARIDE MODIFYING ENZYME STRUCTURE V. 10 1569 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCS A:400;
Valid;
none;
submit data
333.234 C11 H16 N3 O7 P Cc1c(...
PLP A:401;
Valid;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MDZ 2.07 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF ARNB AMINOTRANSFERASE WITH CYCLOSERINE PYRIDOXAL 5' PHOSPHATE SALMONELLA TYPHIMURIUM TYPE 1 AMINOTRANSFERASE FOLD TRANSFERASE
Ref.: STRUCTURAL STUDIES OF SALMONELLA TYPHIMURIUM ARNB ( AMINOTRANSFERASE: A 4-AMINO-4-DEOXY-L-ARABINOSE LIPOPOLYSACCHARIDE MODIFYING ENZYME STRUCTURE V. 10 1569 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 4OCA - 2QR C22 H33 N4 O20 P3 Cc1c(c(c(c....
2 1MDX - AKG C5 H6 O5 C(CC(=O)O)....
3 1MDO - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 1MDZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 4OCA - 2QR C22 H33 N4 O20 P3 Cc1c(c(c(c....
2 1MDX - AKG C5 H6 O5 C(CC(=O)O)....
3 1MDO - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 1MDZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4OCA - 2QR C22 H33 N4 O20 P3 Cc1c(c(c(c....
2 1MDX - AKG C5 H6 O5 C(CC(=O)O)....
3 1MDO - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 1MDZ - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCS; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 DCS 1 1
2 7TS 0.5625 0.933333
3 IN5 0.546667 0.72973
4 9YM 0.535714 0.797297
5 PMH 0.531646 0.905405
6 5PA 0.531646 0.763158
7 PLG 0.526316 0.746667
8 PL8 0.517241 0.797468
9 PLS 0.5125 0.794521
10 2BK 0.5125 0.756757
11 2BO 0.5125 0.756757
12 TLP 0.5125 0.756757
13 PDA 0.506329 0.733333
14 PP3 0.506329 0.733333
15 P1T 0.506329 0.74026
16 PDD 0.506329 0.733333
17 C6P 0.506173 0.77027
18 PPD 0.506173 0.77027
19 LCS 0.5 0.932432
20 PLA 0.5 0.730769
21 33P 0.5 0.697368
22 PXP 0.5 0.680556
23 PY5 0.5 0.730769
24 IK2 0.5 0.810811
25 PY6 0.494118 0.7125
26 PMP 0.492958 0.712329
27 7B9 0.488889 0.759494
28 RW2 0.488636 0.74359
29 PSZ 0.488372 0.74359
30 N5F 0.488372 0.74026
31 PDG 0.488095 0.75
32 ILP 0.488095 0.714286
33 7XF 0.488095 0.75
34 PGU 0.488095 0.75
35 GT1 0.486111 0.618421
36 PMG 0.482353 0.7125
37 LPI 0.482353 0.703704
38 QLP 0.482353 0.779221
39 ORX 0.471264 0.74026
40 CBA 0.470588 0.821918
41 PE1 0.465909 0.74026
42 PL2 0.465116 0.666667
43 HEY 0.45977 0.708861
44 76U 0.45977 0.717949
45 PXG 0.455556 0.723684
46 PL4 0.455556 0.74026
47 EA5 0.454545 0.74359
48 3LM 0.454545 0.670732
49 DOW 0.433962 0.792208
50 KAM 0.430108 0.696203
51 AQ3 0.427083 0.776316
52 0LD 0.4 0.77907
53 RMT 0.4 0.692308
54 PZP 0.4 0.621622
Ligand no: 2; Ligand: PLP; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 1 1
2 PZP 0.729167 0.843137
3 EXT 0.62069 0.8
4 AN7 0.603448 0.918367
5 EPC 0.603448 0.862745
6 FOO 0.59322 0.849057
7 PLR 0.58 0.895833
8 4LM 0.57377 0.818182
9 0JO 0.57377 0.803571
10 P3D 0.571429 0.704918
11 F0G 0.564516 0.865385
12 MPM 0.564516 0.814815
13 FEV 0.555556 0.803571
14 KOU 0.555556 0.836364
15 HCP 0.546875 0.77193
16 EVM 0.546875 0.821429
17 6DF 0.545455 0.811321
18 PXL 0.541667 0.659574
19 Z98 0.537313 0.75
20 PXP 0.537037 0.862745
21 PMP 0.527273 0.767857
22 P0P 0.527273 0.916667
23 PL6 0.522388 0.818182
24 GT1 0.517857 0.830189
25 PFM 0.514706 0.803571
26 FEJ 0.514706 0.851852
27 LLP 0.5 0.737705
28 P70 0.5 0.833333
29 PUS 0.479452 0.707692
30 PL5 0.479452 0.775862
31 MPL 0.473684 0.836364
32 PLG 0.46875 0.75
33 IN5 0.46875 0.758621
34 P89 0.466667 0.714286
35 PLP PUT 0.463768 0.672131
36 EQJ 0.460526 0.725806
37 5DK 0.460526 0.725806
38 O1G 0.454545 0.75
39 PLT 0.439024 0.762712
40 X04 0.431034 0.851852
41 PDD 0.426471 0.762712
42 PP3 0.426471 0.762712
43 PDA 0.426471 0.762712
44 P1T 0.426471 0.714286
45 33P 0.42029 0.745763
46 IK2 0.42029 0.714286
47 TLP 0.414286 0.793103
48 2BK 0.414286 0.793103
49 PLS 0.414286 0.779661
50 2BO 0.414286 0.793103
51 5PA 0.414286 0.714286
52 PMH 0.414286 0.619718
53 9TD 0.413793 0.671642
54 PLP 999 0.410959 0.796296
55 PPD 0.408451 0.75
56 C6P 0.408451 0.75
57 QLP 0.405405 0.681818
58 MP5 0.403509 0.666667
59 PLA 0.402778 0.703125
60 PY5 0.402778 0.703125
61 HEY 0.4 0.703125
62 PLP PHE 0.4 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MDZ; Ligand: DCS; 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: 1mdz.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1MDZ; Ligand: DCS; 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: 1mdz.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1MDZ; Ligand: PLP; 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: 1mdz.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1MDZ; Ligand: PLP; 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: 1mdz.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1MDZ; Ligand: DCS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1mdz.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1MDZ; Ligand: PLP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1mdz.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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