Receptor
PDB id Resolution Class Description Source Keywords
3IX1 2.4 Å NON-ENZYME: OTHER PERIPLASMIC N-FORMYL-4-AMINO-5-AMINOMETHYL-2-METHYLPYRIMIDIN PROTEIN FROM BACILLUS HALODURANS BACILLUS HALODURANS C-125 PERIPLASMIC N-FORMYL-4-AMINO-5-AMINOMETHYL-2-METHYLPYRIMIDINPROTEIN THIAMINE BIOSYNTHESIS BIOSYNTHETIC PROTEIN
Ref.: HMP BINDING PROTEIN THIY AND HMP-P SYNTHASE THI5 AR STRUCTURAL HOMOLOGUES. BIOCHEMISTRY V. 49 8929 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NFM A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 200 nM
166.18 C7 H10 N4 O Cc1nc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IX1 2.4 Å NON-ENZYME: OTHER PERIPLASMIC N-FORMYL-4-AMINO-5-AMINOMETHYL-2-METHYLPYRIMIDIN PROTEIN FROM BACILLUS HALODURANS BACILLUS HALODURANS C-125 PERIPLASMIC N-FORMYL-4-AMINO-5-AMINOMETHYL-2-METHYLPYRIMIDINPROTEIN THIAMINE BIOSYNTHESIS BIOSYNTHETIC PROTEIN
Ref.: HMP BINDING PROTEIN THIY AND HMP-P SYNTHASE THI5 AR STRUCTURAL HOMOLOGUES. BIOCHEMISTRY V. 49 8929 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3IX1 Kd = 200 nM NFM C7 H10 N4 O Cc1ncc(c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3IX1 Kd = 200 nM NFM C7 H10 N4 O Cc1ncc(c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3IX1 Kd = 200 nM NFM C7 H10 N4 O Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NFM; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NFM 1 1
2 NSP 0.52381 0.891892
3 HMH 0.511628 0.804878
4 YF3 0.509804 0.717391
5 PF1 0.462963 0.692308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IX1; Ligand: NFM; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 3ix1.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FBN 5WF 0.03987 0.40728 1.47601
2 3E7O 35F 0.04086 0.40454 1.98676
3 2YAK OSV 0.03286 0.40733 2.10526
4 4N82 FMN 0.01145 0.416 3.37079
5 3MA0 XYP 0.004194 0.42492 3.64238
6 3MPI FAD 0.04047 0.40897 4.30464
7 3EBL GA4 0.0283 0.4011 4.96689
8 1VBO MAN MAN MAN 0.0117 0.40121 5.36913
9 3FAL LO2 0.02592 0.41406 5.3719
10 3X0D SAH 0.01525 0.41331 5.96026
11 4XQC 13D 0.04828 0.4126 5.96026
12 4Q0K GA3 0.006269 0.42501 6.17284
13 4WZ8 3W7 0.04231 0.41339 8.27815
14 3N39 FMN 0.02475 0.4072 8.49673
15 1QM5 GLC GLC GLC PO4 SGC GLC 0.04822 0.40378 9.60265
16 5K8B PDG 0.0165 0.41486 17.5497
Pocket No.: 2; Query (leader) PDB : 3IX1; Ligand: NFM; 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: 3ix1.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IX1; Ligand: NFM; Similar sites found: 10
This union binding pocket(no: 3) in the query (biounit: 3ix1.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1AG9 FMN 0.009055 0.4231 1.14286
2 2Q1H AS4 0.01951 0.40607 2.4
3 5V49 8WA 0.04052 0.4069 3.64238
4 4JEM C5P 0.02374 0.40342 4.11765
5 3D91 REM 0.04826 0.42155 4.63576
6 1U18 HSM 0.004752 0.40715 5.40541
7 1QG6 NAD 0.03735 0.41808 6.13027
8 1QG6 TCL 0.03735 0.41808 6.13027
9 4O8A FAD 0.04726 0.4011 9.27152
10 1PFY MSP 0.02008 0.41341 9.60265
Pocket No.: 4; Query (leader) PDB : 3IX1; Ligand: NFM; 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: 3ix1.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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