Receptor
PDB id Resolution Class Description Source Keywords
4K2M 1.71 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NTDA FROM BACILLUS SUBTILIS IN COMPLEX PLP EXTERNAL ALDIMINE ADDUCT WITH KANOSAMINE-6-PHOSPHATE BACILLUS SUBTILIS SUBSP. SUBTILIS SUGAR AMINOTRANSFERASE ASPERTATE AMINOTRANSFERASE FOLD HOMADDITIONAL N-TERNINAL DOMAIN 3-KETO-GLUCOSE-6-PHOSPHATE AMINITRANSFERASE KANOSAMINE-6-PHOSPHATE TRANSFERASE
Ref.: THE STRUCTURE OF NTDA, A SUGAR AMINOTRANSFERASE INV THE KANOSAMINE BIOSYNTHETIC PATHWAY IN BACILLUS SUB REVEALS A NEW SUBCLASS OF AMINOTRANSFERASES. J.BIOL.CHEM. V. 288 34121 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:502;
B:506;
B:505;
A:506;
A:505;
A:502;
A:503;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
ACT B:504;
A:504;
B:503;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
O1G A:501;
B:501;
 Valid;
Valid;
 none;
none;
 submit data
488.278 C14 H22 N2 O13 P2 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K2M 1.71 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NTDA FROM BACILLUS SUBTILIS IN COMPLEX PLP EXTERNAL ALDIMINE ADDUCT WITH KANOSAMINE-6-PHOSPHATE BACILLUS SUBTILIS SUBSP. SUBTILIS SUGAR AMINOTRANSFERASE ASPERTATE AMINOTRANSFERASE FOLD HOMADDITIONAL N-TERNINAL DOMAIN 3-KETO-GLUCOSE-6-PHOSPHATE AMINITRANSFERASE KANOSAMINE-6-PHOSPHATE TRANSFERASE
Ref.: THE STRUCTURE OF NTDA, A SUGAR AMINOTRANSFERASE INV THE KANOSAMINE BIOSYNTHETIC PATHWAY IN BACILLUS SUB REVEALS A NEW SUBCLASS OF AMINOTRANSFERASES. J.BIOL.CHEM. V. 288 34121 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4K2M - O1G C14 H22 N2 O13 P2 Cc1c(c(c(c....
2 4K2I - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4K2M - O1G C14 H22 N2 O13 P2 Cc1c(c(c(c....
2 4K2I - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4K2M - O1G C14 H22 N2 O13 P2 Cc1c(c(c(c....
2 4K2I - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: O1G; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 O1G 1 1
2 MPM 0.494118 0.761905
3 KOU 0.488372 0.83871
4 7SG 0.483871 0.707317
5 TQP 0.483871 0.707317
6 HCP 0.482759 0.753846
7 EPC 0.481928 0.8
8 F0G 0.476744 0.803279
9 EXT 0.47619 0.806452
10 0JO 0.465116 0.753846
11 4LM 0.465116 0.765625
12 T4K 0.456693 0.719512
13 T5K 0.456693 0.719512
14 PLP 0.454545 0.75
15 FEV 0.454545 0.753846
16 LUK 0.453608 0.75
17 LUH 0.453608 0.75
18 6DF 0.450549 0.786885
19 PL6 0.450549 0.793651
20 EVM 0.449438 0.825397
21 P3D 0.449438 0.695652
22 PZP 0.448718 0.783333
23 PL5 0.4375 0.757576
24 PUS 0.4375 0.722222
25 4RA 0.43609 0.776316
26 FEJ 0.430108 0.822581
27 Z98 0.430108 0.761194
28 5DK 0.424242 0.714286
29 EQJ 0.424242 0.714286
30 P70 0.42268 0.806452
31 UD0 0.419118 0.766234
32 AN7 0.413793 0.754098
33 L7N 0.410526 0.756757
34 FOO 0.409091 0.790323
35 PLP PUT 0.408602 0.666667
36 P89 0.4 0.728571
Similar Ligands (3D)
Ligand no: 1; Ligand: O1G; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K2M; Ligand: O1G; Similar sites found with APoc: 15
This union binding pocket(no: 1) in the query (biounit: 4k2m.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5K8B PDG 29.5285
2 5K8B PDG 29.5285
3 5K8B PDG 29.5285
4 2PO3 T4K 38.2075
5 2PO3 T4K 38.2075
6 5W71 9YM 39.5455
7 5W71 PLP 39.5455
8 4ZAH T5K 43.1818
9 4ZAH T5K 43.1818
10 4ZAH T5K 43.1818
11 4ZAH T5K 43.1818
12 5U23 TQP 49.7382
13 5U23 TQP 49.7382
14 5U23 TQP 49.7382
15 5U23 TQP 49.7382
Pocket No.: 2; Query (leader) PDB : 4K2M; Ligand: O1G; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 4k2m.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5K8B PDG 29.5285
2 5K8B PDG 29.5285
3 5K8B PDG 29.5285
4 2PO3 T4K 38.2075
5 2PO3 T4K 38.2075
6 5W71 9YM 39.5455
7 5W71 PLP 39.5455
8 4ZAH T5K 43.1818
9 4ZAH T5K 43.1818
10 4ZAH T5K 43.1818
11 4ZAH T5K 43.1818
12 4ZAH T5K 43.1818
13 3DR4 G4M 48.3376
14 5U23 TQP 49.7382
15 5U23 TQP 49.7382
16 5U23 TQP 49.7382
17 5U23 TQP 49.7382
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