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 1443 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 1205 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 1039 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
Ligand no: 1; Ligand: O1G; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 O1G 1 1
2 MPM 0.494118 0.761905
3 KOU 0.488372 0.83871
4 TQP 0.483871 0.707317
5 7SG 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 4LM 0.465116 0.765625
11 0JO 0.465116 0.753846
12 T5K 0.456693 0.719512
13 T4K 0.456693 0.719512
14 FEV 0.454545 0.753846
15 PLP 0.454545 0.75
16 6DF 0.450549 0.786885
17 PL6 0.450549 0.793651
18 EVM 0.449438 0.825397
19 P3D 0.449438 0.695652
20 PZP 0.448718 0.783333
21 PUS 0.4375 0.722222
22 PL5 0.4375 0.757576
23 4RA 0.43609 0.776316
24 Z98 0.430108 0.761194
25 FEJ 0.430108 0.822581
26 5DK 0.424242 0.714286
27 EQJ 0.424242 0.714286
28 P70 0.42268 0.806452
29 UD0 0.419118 0.766234
30 AN7 0.413793 0.754098
31 FOO 0.409091 0.790323
32 PLP PUT 0.408602 0.666667
33 LLP 0.408163 0.75
34 P89 0.4 0.728571
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: 5
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 2PO3 T4K 38.2075
3 5W71 9YM 39.5455
4 5W71 PLP 39.5455
5 5U23 TQP 49.7382
Pocket No.: 2; Query (leader) PDB : 4K2M; Ligand: O1G; 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: 4k2m.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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