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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 318 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 280 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 187 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 6J4 1 1
2 F42 1 1
3 FO1 0.508333 0.833333
4 HDF 0.508333 0.833333
Ligand no: 2; Ligand: FLC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B4Y; Ligand: F42; Similar sites found with APoc: 85
This union binding pocket(no: 1) in the query (biounit: 3b4y.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1RJW ETF 1.47493
2 3LKF PC 1.67224
3 1QX4 FAD 1.82482
4 4UP4 NDG 1.96629
5 4UP4 NAG 1.96629
6 1VMK GUN 2.16606
7 4O8A FAD 2.24719
8 1TIW TFB 2.24719
9 1TIW FAD 2.24719
10 5KF6 FAD 2.24719
11 5KF6 TFB 2.24719
12 2C5S AMP 2.24719
13 1W62 PYC 2.24719
14 3ZF8 GDP 2.29508
15 1IZC PYR 2.35988
16 2WPF WPF 2.52809
17 2WPF FAD 2.52809
18 3KB6 LAC 2.69461
19 3NOJ PYR 2.94118
20 5M42 FMN 3.08989
21 5DEY 59T 3.367
22 3BY9 SIN 3.46154
23 2PHN GDP 3.54331
24 6B8O PSF 3.5503
25 1BZL FAD 3.65169
26 5HCF BGC 3.69004
27 3AIH BMA MAN MAN 4.03226
28 6FA4 D1W 4.04624
29 3JQQ A2P 4.11392
30 5NM7 GLY 4.13534
31 4NMC FAD 4.21348
32 4NMC 2OP 4.21348
33 1KOR ANP 4.21348
34 1KOR SIN 4.21348
35 1KOR ARG 4.21348
36 3TW1 AHN 4.21941
37 4MXP DB4 4.26829
38 4L80 OXL 4.31034
39 4P83 U5P 4.3956
40 5WS9 AMP 4.49438
41 3B9O FMN 4.49438
42 3QH2 3NM 4.52489
43 4H6Q TFB 4.80769
44 4H6Q FAD 4.80769
45 4NAE 1GP 4.88889
46 4GN8 ASO 5.01672
47 3K6V CIT 5.05618
48 1D8C GLV 5.33708
49 4WCX MET 5.33708
50 3RK1 ATP 5.48523
51 3HAZ FAD 5.61798
52 5Y5Q DUT 5.74713
53 2O66 FLC 5.92593
54 1T5B FMN 5.97015
55 5L2R MLA 6.17978
56 3GFS FMN 6.32184
57 2QRD ATP 6.56934
58 5X2N ALA 6.66667
59 1CT9 AMP 6.74157
60 3G2O SAM 7.02341
61 2G37 FAD 7.03364
62 2GNK ATP 7.14286
63 1TMX BEZ 7.16724
64 3WUC GLC GAL 7.29927
65 1L5Y BEF 7.74194
66 5F7J ADE 7.8125
67 2VWT PYR 7.86517
68 3FGC FMN 7.88732
69 4NTO 1PW 8.21256
70 6FCX FAD 8.42697
71 4OXX FMN 9.25926
72 4JCA CIT 10.7784
73 4LH7 1X8 10.8359
74 1T57 FMN 11.165
75 4LUS TCE 11.9481
76 1SW0 PGA 12.0968
77 5BSH PRO 12.6354
78 3QPB URA 14.8936
79 2F5Z FAD 17.1875
80 5CLO NS8 18.6441
81 2UVO NDG 19.2982
82 4AML GYU 19.2982
83 5WAN FMN 20.2247
84 4NTX AMR 21.6667
85 6BYF CIT 30.5882
Pocket No.: 2; Query (leader) PDB : 3B4Y; Ligand: FLC; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 3b4y.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5BVT PAM 2.98507
2 1RM0 D6P 4.21348
3 3DNT ATP 4.49438
4 4WCX SAM 5.33708
5 3JUK UPG 5.33808
6 4XSU UDP 6.17978
7 4XSU GLC 6.17978
Pocket No.: 3; Query (leader) PDB : 3B4Y; Ligand: F42; Similar sites found with APoc: 25
This union binding pocket(no: 3) in the query (biounit: 3b4y.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3CV2 OXL 1.40449
2 1LOP SIN ALA PRO ALA NIT 1.82927
3 1G51 AMP 1.96629
4 1RZM E4P 2.36686
5 2IZ1 ATR 2.52809
6 1BW9 NAD 2.52809
7 5F1V 3VN 3.0303
8 1LOJ URI 3.44828
9 4M38 SAH 4.08163
10 1GVF PGH 4.1958
11 1J3R 6PG 4.21053
12 4RPL FAD 4.21348
13 4RPL 3UC 4.21348
14 4BG4 ARG 5.05618
15 5CSS G3P 5.05618
16 2YIP YIO 5.07246
17 4CS9 AMP 5.29101
18 1P7T PYR 5.33708
19 4H2D FMN 5.45455
20 4POO SAM 6
21 4OOE FOM 6.46067
22 3RNM FAD 6.89655
23 2CJU PHX 7.07965
24 1B1C FMN 8.28729
25 5KAU RHQ 9.69697
Pocket No.: 4; Query (leader) PDB : 3B4Y; Ligand: FLC; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 3b4y.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5X2Z 3LM 1.96629
2 4IY7 KOU 2.24719
3 2CJF RP4 3.18471
4 1U0A BGC BGC BGC BGC 4.21348
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