Receptor
PDB id Resolution Class Description Source Keywords
3UWU 2.15 Å EC: 5.3.1.1 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TRIOSEPHOSPHATE I COMPLEXED WITH GLYCEROL-3-PHOSPHATE STAPHYLOCOCCUS AUREUS TIM BARREL ISOMERASE
Ref.: CRYSTAL STRUCTURES OF TRIOSEPHOSPHATE ISOMERASE FRO METHICILLIN RESISTANT STAPHYLOCOCCUS AUREUS MRSA252 STRUCTURAL INSIGHTS INTO NOVEL MODES OF LIGAND BIND UNIQUE CONFORMATIONS OF CATALYTIC LOOP BIOCHIMIE V. 94 2532 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:255;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
G3P A:254;
B:254;
Valid;
Valid;
none;
none;
submit data
172.074 C3 H9 O6 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UWV 2.07 Å EC: 5.3.1.1 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TRIOSEPHOSPHATE I COMPLEXED WITH 2-PHOSPHOGLYCERIC ACID STAPHYLOCOCCUS AUREUS TIM BARREL ISOMERASE
Ref.: CRYSTAL STRUCTURES OF TRIOSEPHOSPHATE ISOMERASE FRO METHICILLIN RESISTANT STAPHYLOCOCCUS AUREUS MRSA252 STRUCTURAL INSIGHTS INTO NOVEL MODES OF LIGAND BIND UNIQUE CONFORMATIONS OF CATALYTIC LOOP BIOCHIMIE V. 94 2532 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
2 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
3 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
4 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
5 3UWU - G3P C3 H9 O6 P C([C@H](CO....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
2 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
3 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
4 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
5 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
6 3UWU - G3P C3 H9 O6 P C([C@H](CO....
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: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Ligand no: 2; Ligand: G3P; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 1GP 1 1
2 G3P 1 1
3 GP9 0.551724 0.90625
4 GPE 0.514286 0.731707
5 M2P 0.5 0.882353
6 LX1 0.484848 0.828571
7 A5P 0.484848 0.911765
8 DX5 0.484848 0.911765
9 LXP 0.484848 0.911765
10 HG3 0.482759 0.90625
11 S6P 0.470588 0.939394
12 DXP 0.457143 0.828571
13 G3H 0.4375 0.848485
14 3PG 0.4375 0.852941
15 D5X 0.432432 0.805556
16 CH5 0.425 0.6
17 EFS 0.423077 0.69697
18 M6R 0.421053 0.756098
19 AGP 0.421053 0.756098
20 GSE 0.414634 0.714286
21 E4P 0.411765 0.878788
22 R5P 0.405405 0.828571
23 DG6 0.405405 0.885714
24 TX4 0.405405 0.630435
25 R52 0.405405 0.828571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UWV; Ligand: 2PG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3uwv.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UWV; Ligand: 2PG; Similar sites found: 68
This union binding pocket(no: 2) in the query (biounit: 3uwv.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.004287 0.43398 None
2 1I7M CG 0.02093 0.40366 None
3 2PZE ATP 0.01003 0.42975 0.873362
4 1PIP SIN GLN VAL VAL ALA ALA NIT 0.02312 0.40566 1.41509
5 2F6U CIT 0.00002985 0.55406 1.7094
6 4L8F MTX 0.02543 0.4044 1.91571
7 3QH2 3NM 0.001216 0.4715 2.26244
8 2RCA GLY 0.01104 0.42593 2.29885
9 2VOH CIT 0.004637 0.41647 2.54777
10 4PPF FLC 0.01331 0.4186 2.68199
11 4I9A NCN 0.009384 0.40157 2.68199
12 1YQT ADP 0.03211 0.40074 2.68199
13 3OQJ 3CX 0.005091 0.42977 2.72374
14 1Q6O LG6 0.002495 0.43125 2.77778
15 1UJP CIT 0.0007259 0.45099 3.06513
16 1D8C GLV 0.008206 0.42333 3.06513
17 4UP4 NAG 0.0273 0.40081 3.06513
18 4UP4 NDG 0.0273 0.40081 3.06513
19 1P7T PYR 0.02179 0.41051 3.44828
20 2BLE 5GP 0.006784 0.40725 3.44828
21 2FLI DX5 0.002242 0.41803 3.63636
22 3B0P FMN 0.002456 0.43156 3.83142
23 2FXU ATP 0.01455 0.41944 3.83142
24 4QYS PLR 0.007001 0.41873 3.83142
25 3WXL ADP 0.02546 0.41463 3.83142
26 1GOJ ADP 0.02544 0.40663 3.83142
27 1VKF CIT 0.01083 0.42361 4.25532
28 5FUI APY 0.01019 0.40706 4.54545
29 1G51 AMP 0.006409 0.43779 4.5977
30 4L80 OXL 0.02534 0.40726 4.5977
31 4WZ6 ATP 0.02873 0.40313 4.5977
32 4EWN 0VR 0.001892 0.4367 4.74308
33 3UEC ALA ARG TPO LYS 0.007619 0.42695 4.79452
34 4UTU LRY 0.000484 0.46861 4.80349
35 4UTW RFW 0.000567 0.42402 4.80349
36 3W5J GDP 0.03165 0.40223 4.90196
37 1GPM AMP 0.01165 0.42208 4.98084
38 5F7J ADE 0.03006 0.40068 4.98084
39 3COB ADP 0.02729 0.40495 5.36398
40 4AF0 IMP 0.005175 0.4046 5.36398
41 3CM2 X23 0.01792 0.41343 5.38462
42 5A5W GUO 0.001645 0.44782 5.5336
43 2AWN ADP 0.007858 0.43749 5.74713
44 2XT3 ADP 0.02825 0.40543 5.74713
45 4HKP 16B 0.007659 0.4021 5.74713
46 2CBZ ATP 0.01303 0.42476 5.90717
47 2VZ0 NAP 0.03287 0.41095 5.97015
48 2VZ0 D64 0.03287 0.41095 5.97015
49 1KC7 PPR 0.01331 0.42075 6.13027
50 3FIU POP 0.03084 0.40076 6.4257
51 1XX6 ADP 0.01984 0.41196 6.80628
52 4Q4K FMN 0.001593 0.43123 6.89655
53 1G6H ADP 0.01397 0.42282 7.00389
54 2VVG ADP 0.01856 0.4151 7.27969
55 1VBH PEP 0.0226 0.40907 7.27969
56 2RC8 DSN 0.02203 0.40765 8.04598
57 2FKA BEF 0.008093 0.42908 8.52713
58 4JEJ 1GP 0.0005539 0.47115 8.60656
59 4NAE 1GP 0.0001111 0.53 8.88889
60 2G50 PYR 0.01643 0.41811 9.1954
61 1TB3 FMN 0.006466 0.41084 9.1954
62 4JWX 1N4 0.02655 0.40254 9.1954
63 3EXS 5RP 0.002076 0.44877 10.8597
64 5O4F 8VE 0.01272 0.40258 12.0155
65 3LGS ADE 0.02364 0.40688 12.6437
66 3OEN GLU 0.003243 0.43932 14.5594
67 5MX4 HPA 0.02113 0.40754 16.309
68 2QQD AG2 0.02319 0.40559 26.7857
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