Receptor
PDB id Resolution Class Description Source Keywords
3TAO 1.45 Å EC: 5.3.1.1 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS TRIOSEPHOSPHATE ISOM BOUND TO PHOSPHOGLYCOLOHYDROXAMATE MYCOBACTERIUM TUBERCULOSIS ISOMERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF MYCOB TUBERCULOSIS TRIOSEPHOSPHATE ISOMERASE. ACTA CRYSTALLOGR.,SECT.D V. 67 1017 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGH A:268;
A:269;
Valid;
Valid;
none;
none;
Kd = 7.28 uM
171.046 C2 H6 N O6 P C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TAO 1.45 Å EC: 5.3.1.1 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS TRIOSEPHOSPHATE ISOM BOUND TO PHOSPHOGLYCOLOHYDROXAMATE MYCOBACTERIUM TUBERCULOSIS ISOMERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF MYCOB TUBERCULOSIS TRIOSEPHOSPHATE ISOMERASE. ACTA CRYSTALLOGR.,SECT.D V. 67 1017 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
50% Homology Family (62)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
22 1NF0 - 13P C3 H7 O6 P C(C(=O)COP....
23 7TIM - PGH C2 H6 N O6 P C(C(=O)NO)....
24 2YPI Ki = 15 uM PGA C2 H5 O6 P C(C(=O)O)O....
25 1NEY - 13P C3 H7 O6 P C(C(=O)COP....
26 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
27 5EYW - PGA C2 H5 O6 P C(C(=O)O)O....
28 4YMZ - 13P C3 H7 O6 P C(C(=O)COP....
29 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
30 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
31 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
32 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
33 3UWU - G3P C3 H9 O6 P C([C@H](CO....
34 1LYX Ki = 0.029 mM PGA C2 H5 O6 P C(C(=O)O)O....
35 1O5X - 3PY C3 H4 O4 C(C(=O)C(=....
36 2VFH - 3PG C3 H7 O7 P C([C@H](C(....
37 1M7O - 3PG C3 H7 O7 P C([C@H](C(....
38 2VFE - 3PG C3 H7 O7 P C([C@H](C(....
39 2VFI Ki = 1.9 mM 3PG C3 H7 O7 P C([C@H](C(....
40 1M7P - G3H C3 H7 O6 P C([C@H](C=....
41 3PVF - PGA C2 H5 O6 P C(C(=O)O)O....
42 2VFG - 3PG C3 H7 O7 P C([C@H](C(....
43 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
44 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
45 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
46 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
47 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
48 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
49 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
50 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
51 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
52 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
53 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
54 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
55 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
56 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
57 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
58 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
59 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
60 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
61 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
62 4BI7 Kd = 26.4 uM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 PGH 1 1
2 PGA 0.482759 0.651163
3 PAH 0.433333 0.844444
4 13P 0.424242 0.622222
5 HPV 0.424242 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TAO; Ligand: PGH; Similar sites found: 96
This union binding pocket(no: 1) in the query (biounit: 3tao.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OVD FMN 0.0001853 0.52327 1.87266
2 5GJO PLP 0.0004881 0.46794 1.87266
3 5X8G S0N 0.03408 0.41655 1.87266
4 1TB3 FMN 0.001545 0.46813 2.24719
5 3ITJ FAD 0.03165 0.41902 2.24719
6 4A3U FMN 0.01278 0.41022 2.24719
7 4JEJ 1GP 0.00001301 0.52306 2.45902
8 3CTL S6P 0.001161 0.40365 2.5974
9 3ESS 18N 0.004828 0.4234 2.6087
10 1GVF PGH 0.0005163 0.47366 2.62172
11 3W9Z FMN 0.0003162 0.4289 2.62172
12 1Z48 FMN 0.0007897 0.42451 2.62172
13 1Z44 FMN 0.001394 0.42266 2.62172
14 1Z41 FMN 0.0009437 0.42174 2.62172
15 3WQD PLP 999 0.001317 0.41254 2.62172
16 4V15 PLP 0.007366 0.40146 2.62172
17 2FLI DX5 0.0005705 0.40685 2.72727
18 1Q6O LG6 0.0003192 0.44369 2.77778
19 3BW2 FMN 0.000001277 0.43828 2.99625
20 1B57 PGH 0.005468 0.41348 2.99625
21 1NJJ ORX 0.001098 0.40011 2.99625
22 4UTW RFW 0.000004495 0.56737 3.05677
23 4UTU LRY 0.000004009 0.53096 3.05677
24 1D1Q 4NP 0.01626 0.40259 3.10559
25 3B0P FMN 0.00006164 0.4702 3.37079
26 4JIQ FMN 0.009059 0.42386 3.37079
27 4UP3 FAD 0.03834 0.4074 3.37079
28 3OVR 5SP 0.000617 0.40321 3.50877
29 1QKQ MAN 0.002473 0.44622 3.52113
30 2CJU PHX 0.01494 0.40135 3.53982
31 4NAE 1GP 0.000007256 0.56956 3.55556
32 2Z6I FMN 0.000003754 0.47091 3.74532
33 4ORM ORO 0.01135 0.45066 3.74532
34 4ORM 2V6 0.01135 0.45066 3.74532
35 4ORM FMN 0.01135 0.45066 3.74532
36 2GJN FMN 0.00005256 0.42141 3.74532
37 2Z6J FMN 0.000009626 0.4205 3.74532
38 2UUU PL3 0.03964 0.41581 3.74532
39 1G51 AMP 0.01056 0.41322 3.74532
40 3PE2 E1B 0.03541 0.41178 3.74532
41 2GJN NIS 0.00005779 0.40976 3.74532
42 4IXH IMP 0.0004053 0.40259 3.74532
43 1X54 4AD 0.02423 0.4011 3.74532
44 2FKA BEF 0.01955 0.40223 3.87597
45 4EWN 0VR 0.00007085 0.47656 3.95257
46 1X1Z BMP 0.0106 0.44293 3.96825
47 3HF3 FMN 0.001364 0.45955 4.01146
48 3MJY IJZ 0.0002463 0.51137 4.11985
49 1M5W DXP 0.002146 0.4432 4.11985
50 3QH2 3NM 0.002322 0.44152 4.11985
51 4MSG 2C6 0.00734 0.43879 4.11985
52 5H2D ERG 0.009635 0.4179 4.11985
53 1I1E DM2 0.01252 0.40541 4.11985
54 4NZ6 DGL 0.01367 0.40384 4.49438
55 5FUI APY 0.009239 0.41046 4.54545
56 4Q4K FMN 0.000002809 0.59806 4.86891
57 4CW5 FMN 0.0006287 0.46985 4.86891
58 1PS9 FMN 0.003056 0.44237 4.86891
59 4XP7 FNR 0.002956 0.43744 4.86891
60 4N02 FNR 0.004951 0.43538 4.86891
61 5TCI MLI 0.0002954 0.4194 4.86891
62 4USR FAD 0.02902 0.40697 4.86891
63 3EXS 5RP 0.00006917 0.50199 4.97738
64 2OEM 1AE 0.001587 0.44121 5.24345
65 2V6A CAP 0.003852 0.43383 5.24345
66 3NC9 TR3 0.02573 0.41472 5.7508
67 4IGH FMN 0.006194 0.46567 5.99251
68 4IGH 1EA 0.006194 0.46567 5.99251
69 4IGH ORO 0.006194 0.46567 5.99251
70 2R4J 13P 0.04174 0.41391 5.99251
71 4AF0 IMP 0.0001121 0.42638 6.36704
72 5XDT ZI7 0.008726 0.42611 6.36704
73 5XDT MB3 0.03234 0.40454 6.36704
74 2PLK P3D 0.0008351 0.40716 6.74157
75 1UJP CIT 0.0006838 0.42416 7.01107
76 3OIX FMN 0.0007386 0.47445 7.11611
77 1GXS BEZ 0.005571 0.42516 7.11611
78 2FJK 13P 0.00388 0.42043 7.49064
79 4QYS PLR 0.004912 0.40837 7.49064
80 5AYV KPL 0.04021 0.40167 7.49064
81 4IF4 BEF 0.01197 0.40117 7.69231
82 1JCM 137 0.001393 0.41157 7.72201
83 2O4N TPV 0.02348 0.40318 8.08081
84 3VKC FPQ 0.0002338 0.41591 8.2397
85 2BLE 5GP 0.0006292 0.48472 8.61423
86 3MI2 PFU 0.01304 0.43815 8.61423
87 5A5W GUO 0.0000277 0.56994 9.09091
88 1VKF CIT 0.002676 0.44145 9.3633
89 5OCS FMN 0.001574 0.40089 9.3633
90 2F6U CIT 0.000008389 0.56168 9.40171
91 2OO0 PLP 0.0009207 0.4295 10.1124
92 3N9R TD3 0.003009 0.42559 10.1124
93 3GGO ENO 0.02833 0.41524 10.5096
94 5G5G FAD 0.03005 0.41389 11.236
95 1O94 AMP 0.01559 0.40251 11.6105
96 3IWD M2T 0.01566 0.4006 25.8065
Pocket No.: 2; Query (leader) PDB : 3TAO; Ligand: PGH; 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: 3tao.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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