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Receptor
PDB id Resolution Class Description Source Keywords
4a22 1.9 Å EC: 4.1.2.13 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS FRUCTOSE 1,6-BISPHOS ALDOLASE BOUND TO N-(4-HYDROXYBUTYL)- GLYCOLOHYDROXAMIC ACIP HOSPHATE MYCOBACTERIUM TUBERCULOSIS LYASE LYASE-INHIBITOR COMPLEX
Ref.: GLYCOLYTIC AND NON-GLYCOLYTIC FUNCTIONS OF MYCOBACT TUBERCULOSIS FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE, AN ESSENTIAL ENZYME PRODUCED BY REPLICATING AND NON-RE BACILLI. J. BIOL. CHEM. V. 286 40219 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1345;
A:1346;
A:1347;
B:1348;
C:1346;
D:1346;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
SO4 A:1349;
A:1350;
B:1346;
B:1347;
C:1344;
C:1345;
D:1344;
D:1345;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TD4 A:1344;
B:1344;
Valid;
Valid;
none;
none;
Kd = 6.8 nM
323.132 C6 H15 N O10 P2 C(CCO...
ZN A:1348;
B:1345;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A22 1.9 Å EC: 4.1.2.13 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS FRUCTOSE 1,6-BISPHOS ALDOLASE BOUND TO N-(4-HYDROXYBUTYL)- GLYCOLOHYDROXAMIC ACIP HOSPHATE MYCOBACTERIUM TUBERCULOSIS LYASE LYASE-INHIBITOR COMPLEX
Ref.: GLYCOLYTIC AND NON-GLYCOLYTIC FUNCTIONS OF MYCOBACT TUBERCULOSIS FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE, AN ESSENTIAL ENZYME PRODUCED BY REPLICATING AND NON-RE BACILLI. J. BIOL. CHEM. V. 286 40219 2011
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3EKL - 13P C3 H7 O6 P C(C(=O)COP....
2 3EKZ - G3P C3 H9 O6 P C([C@H](CO....
3 4LV4 Kd = 9.39 uM 8HC C10 H7 N O3 c1cc2ccc(n....
4 4A22 Kd = 6.8 nM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
5 4DEL Kd = 21.1 nM PGH C2 H6 N O6 P C(C(=O)NO)....
6 3ELF - 2FP C6 H14 O12 P2 C([C@H]([C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3EKL - 13P C3 H7 O6 P C(C(=O)COP....
2 3EKZ - G3P C3 H9 O6 P C([C@H](CO....
3 4LV4 Kd = 9.39 uM 8HC C10 H7 N O3 c1cc2ccc(n....
4 4A22 Kd = 6.8 nM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
5 4DEL Kd = 21.1 nM PGH C2 H6 N O6 P C(C(=O)NO)....
6 3ELF - 2FP C6 H14 O12 P2 C([C@H]([C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5VJD - 13P C3 H7 O6 P C(C(=O)COP....
2 5VJE Ki = 60 uM GOS C6 H16 O12 P2 C([C@H]([C....
3 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
4 3EKL - 13P C3 H7 O6 P C(C(=O)COP....
5 3EKZ - G3P C3 H9 O6 P C([C@H](CO....
6 4LV4 Kd = 9.39 uM 8HC C10 H7 N O3 c1cc2ccc(n....
7 4A22 Kd = 6.8 nM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
8 4DEL Kd = 21.1 nM PGH C2 H6 N O6 P C(C(=O)NO)....
9 3ELF - 2FP C6 H14 O12 P2 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TD4; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TD4 1 1
2 PH4 0.761905 0.98
3 TD3 0.681818 0.98
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A22; Ligand: TD4; Similar sites found with APoc: 57
This union binding pocket(no: 1) in the query (biounit: 4a22.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 1P4A PCP 1.40351
2 5AHN IMP 1.45349
3 4BI7 PGA 1.55642
4 5D63 FUC GLA GLA 1.70648
5 5GJO PLP 1.74419
6 2OO0 PLP 1.74419
7 5T9C G3P 1.86567
8 1USI PHE 2.03488
9 3GLC R5P 2.37288
10 5CSS G3P 2.65487
11 1TE2 PGA 2.65487
12 4EWN 0VR 2.7668
13 5EYW PGA 2.81124
14 3HQP OXL 2.90698
15 6F5W KG1 2.90698
16 5F7U GLC GLC 2.90698
17 2Z6I FMN 3.01205
18 2ZX2 RAM 3.07692
19 3QPB URA 3.19149
20 1TRD PGH 3.2
21 3TAO PGH 3.37079
22 1T3D CYS 3.48837
23 1XIM XYL 3.48837
24 1Z44 FMN 3.5503
25 1Z48 FMN 3.5503
26 1Z41 FMN 3.5503
27 3QH2 3NM 3.61991
28 4M3P HCS 3.77907
29 3ZH4 FLC 4.36047
30 4NAE 1GP 4.44444
31 3C8F MT2 4.89796
32 5FBK TCR 5.23256
33 5ZI9 FLC 5.38462
34 4JEJ 1GP 5.7377
35 6BVE PGA 6.12245
36 3GD8 GOL 6.27803
37 4YMZ 13P 6.97674
38 4K7O EKZ 7.14286
39 1QDS PGA 7.96813
40 6AR9 3L4 8.08823
41 2YPI PGA 8.09717
42 2BTM PGA 8.33333
43 5X2N ALA 8.72093
44 2FLI DX5 9.09091
45 3E3U NVC 9.13706
46 2JKY 5GP 9.85915
47 4JLS 3ZE 11.8421
48 43CA NPO 12.3894
49 1SW0 PGA 12.9032
50 4M26 AKG 13.6628
51 2HK9 SKM 15.2727
52 1LYX PGA 15.407
53 5TCI MLI 16.8605
54 5W97 CHD 19.5652
55 1TLG GAL 20.8
56 3CYQ AMU 28.9855
57 1GVF PGH 46.1538
Pocket No.: 2; Query (leader) PDB : 4A22; Ligand: TD4; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 4a22.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 1.74419
2 1I1E DM2 1.74419
3 3WW2 SF9 1.95312
4 1H70 CIR 1.96078
5 3VM7 GLC 2.03488
6 5NNW GCS 2.28311
7 4Q4K FMN 2.32558
8 1M5W DXP 2.46914
9 2FMD MAN MAN 2.5
10 4K91 SIN 2.61628
11 2PZE ATP 2.62009
12 2Z6J FMN 3.01205
13 1OXV ANP 3.19767
14 5L2R MLA 3.48837
15 3BW2 FMN 3.48837
16 1Z42 FMN 3.5503
17 2Y88 2ER 3.68852
18 6FA4 D1W 4.04624
19 3IWD M2T 4.41176
20 5TG5 JW8 4.4898
21 1DQX BMP 4.86891
22 4P86 5GP 4.91803
23 1P19 IMP 4.97738
24 1JI0 ATP 5
25 2ZE3 AKG 5.09091
26 2QGI UDP 5.24194
27 1XVB BHL 5.29412
28 4HE2 AMP 5.32544
29 5AIP 4HP 5.47945
30 4K55 H6P 5.64516
31 5VJN IR8 5.88235
32 3HCH RSM 6.16438
33 1KTC NGA 6.41975
34 3JUC PCA 6.53595
35 1CY2 TMP 8.43023
36 5GVH FMN 8.59873
37 5A5W GUO 8.69565
38 3OVR 5SP 9.21053
39 3U6W KIV 10.1744
40 4YEF 4CQ 12.3596
41 1EWK GLU 14.8256
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