Receptor
PDB id Resolution Class Description Source Keywords
3B4Y 1.95 Å EC: 1.-.-.- FGD1 (RV0407) FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS H37RV TIM-BARREL NON-PROLYL CIS-PEPTIDE BULGE F420 BINDING OXIDOREDUCTASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICSCONSORTIUM TBSGC
Ref.: CRYSTAL STRUCTURES OF F420-DEPENDENT GLUCOSE-6-PHOS DEHYDROGENASE FGD1 INVOLVED IN THE ACTIVATION OF TH ANTI-TUBERCULOSIS DRUG CANDIDATE PA-824 REVEAL THE COENZYME AND SUBSTRATE BINDING J.BIOL.CHEM. V. 283 17531 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F42 A:338;
B:338;
Valid;
Valid;
none;
none;
Kd = 4.5 uM
773.593 C29 H36 N5 O18 P C[C@@...
FLC A:337;
B:337;
Valid;
Valid;
none;
none;
ic50 = 43 uM
189.1 C6 H5 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B4Y 1.95 Å EC: 1.-.-.- FGD1 (RV0407) FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS H37RV TIM-BARREL NON-PROLYL CIS-PEPTIDE BULGE F420 BINDING OXIDOREDUCTASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICSCONSORTIUM TBSGC
Ref.: CRYSTAL STRUCTURES OF F420-DEPENDENT GLUCOSE-6-PHOS DEHYDROGENASE FGD1 INVOLVED IN THE ACTIVATION OF TH ANTI-TUBERCULOSIS DRUG CANDIDATE PA-824 REVEAL THE COENZYME AND SUBSTRATE BINDING J.BIOL.CHEM. V. 283 17531 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3B4Y Kd = 4.5 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3B4Y Kd = 4.5 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3B4Y Kd = 4.5 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: F42; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 F42 1 1
2 6J4 1 1
3 FO1 0.508333 0.833333
4 HDF 0.508333 0.833333
Ligand no: 2; Ligand: FLC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
2 FE CIT 0.95 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B4Y; Ligand: F42; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 3b4y.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LKF PC 0.03161 0.41423 1.67224
2 4UP4 NAG 0.0246 0.40964 1.96629
3 4UP4 NDG 0.0246 0.40964 1.96629
4 1VMK GUN 0.02516 0.40333 2.16606
5 4O8A FAD 0.001922 0.43166 2.24719
6 1TIW TFB 0.003206 0.43046 2.24719
7 5KF6 TFB 0.004011 0.42049 2.24719
8 5KF6 FAD 0.004011 0.42049 2.24719
9 2C5S AMP 0.02484 0.40147 2.24719
10 1W62 PYC 0.03 0.40133 2.24719
11 3ZF8 GDP 0.01876 0.40364 2.29508
12 2WPF FAD 0.03878 0.4113 2.52809
13 3KB6 LAC 0.03168 0.40675 2.69461
14 3NOJ PYR 0.02764 0.42036 2.94118
15 5M42 FMN 0.002001 0.43744 3.08989
16 5DEY 59T 0.01714 0.40777 3.367
17 3BY9 SIN 0.02951 0.40286 3.46154
18 5HCF BGC 0.02152 0.40539 3.69004
19 3AIH BMA MAN MAN 0.02136 0.41458 4.03226
20 1GVF PGH 0.01141 0.42317 4.1958
21 3TW1 AHN 0.01875 0.41456 4.21941
22 4MXP DB4 0.004609 0.42489 4.26829
23 4L80 OXL 0.01111 0.43115 4.31034
24 3B9O FMN 0.008164 0.40596 4.49438
25 3QH2 3NM 0.006072 0.43734 4.52489
26 4NAE 1GP 0.02462 0.40638 4.88889
27 1D8C GLV 0.005217 0.44872 5.33708
28 4WCX MET 0.009042 0.42248 5.33708
29 1T5B FMN 0.008429 0.40197 5.97015
30 2QRD ATP 0.006299 0.40419 6.56934
31 2G37 FAD 0.0004113 0.45074 7.03364
32 1TMX BEZ 0.01397 0.41415 7.16724
33 1L5Y BEF 0.005198 0.42625 7.74194
34 5F7J ADE 0.02039 0.41091 7.8125
35 3FGC FMN 0.000002027 0.55366 7.88732
36 4OXX FMN 0.008528 0.40175 9.25926
37 4JCA CIT 0.002686 0.4576 10.7784
38 4LH7 1X8 0.02603 0.40787 10.8359
39 4LUS TCE 0.02587 0.40681 11.9481
40 3QPB URA 0.01156 0.42652 14.8936
41 2F5Z FAD 0.01985 0.40007 17.1875
42 4AML GYU 0.02279 0.40814 19.2982
43 4NTX AMR 0.04541 0.41583 21.6667
Pocket No.: 2; Query (leader) PDB : 3B4Y; Ligand: FLC; 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: 3b4y.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3B4Y; Ligand: F42; 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: 3b4y.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3B4Y; Ligand: FLC; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 3b4y.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U0A BGC BGC BGC BGC 0.004723 0.43842 4.21348
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