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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PG A:254;
B:255;
Valid;
Valid;
none;
none;
submit data
186.057 C3 H7 O7 P C([C@...
NA A:255;
A:256;
B:254;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
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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 14 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 10 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 (63)
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 6BVE - PGA C2 H5 O6 P C(C(=O)O)O....
62 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
63 4BI7 Kd = 26.4 uM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2PG; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 2PG 1 1
2 PEZ 0.642857 0.8
3 DG2 0.5625 0.939394
4 0V5 0.482759 0.705882
5 PEQ 0.482759 0.705882
6 G2H 0.481481 0.882353
7 XSP 0.451613 0.757576
8 036 0.439024 0.810811
9 035 0.439024 0.810811
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UWV; Ligand: 2PG; Similar sites found with APoc: 125
This union binding pocket(no: 1) in the query (biounit: 3uwv.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4KZV TRE None
2 1QKQ MAN None
3 1PIP SIN GLN VAL VAL ALA ALA NIT 1.41509
4 5GVH FMN 1.53257
5 5O4J SAH 1.53257
6 5O4J 9KH 1.53257
7 2F6U CIT 1.7094
8 3BW2 FMN 1.91571
9 3QH2 3NM 2.26244
10 5J5R 6G1 2.29885
11 5J5R IMP 2.29885
12 2GJN NIS 2.29885
13 2GJN FMN 2.29885
14 3MJY FMN 2.29885
15 3MJY IJZ 2.29885
16 3GDN FAD 2.29885
17 4LOC OXM 2.29885
18 4IXH IMP 2.68199
19 5U97 PIT 2.68199
20 5C9P FUC 2.68199
21 1VYP FMN 2.68199
22 1VYP TNF 2.68199
23 1Q6O LG6 2.77778
24 1UJP CIT 3.06513
25 2Z6I FMN 3.06513
26 1JCM 137 3.0888
27 2C91 NAP 3.25444
28 1M5W DXP 3.29218
29 4Z3X 4KX 3.35196
30 4Z3X MTE 3.35196
31 4Z87 5GP 3.44828
32 2BLE 5GP 3.44828
33 2Z6J FMN 3.44828
34 3GGO ENO 3.44828
35 3GGO NAI 3.44828
36 4V15 PLP 3.44828
37 1DQX BMP 3.44828
38 5T9F NAP 3.44828
39 2FLI DX5 3.63636
40 5AHM IMP 3.75
41 3B0P FMN 3.83142
42 4QYS PLR 3.83142
43 5XFV FMN 3.83142
44 1REQ DCA 3.83142
45 3LPF Z77 3.83142
46 1DBT U5P 4.1841
47 5AHN IMP 4.21456
48 1OX5 1PR 4.21456
49 2BP1 NDP 4.21456
50 4JB1 FAD 4.21456
51 4JB1 NAP 4.21456
52 6BE0 COA 4.21456
53 4WQQ MAN 4.25532
54 6AM8 PLT 4.5977
55 6CUZ FEV 4.5977
56 1Q19 APC 4.5977
57 6AMI TRP 4.5977
58 4EWN 0VR 4.74308
59 3UEC ALA ARG TPO LYS 4.79452
60 4UTW RFW 4.80349
61 4UTU LRY 4.80349
62 1OVD FMN 4.82315
63 1OVD ORO 4.82315
64 2RDT FMN 4.98084
65 2RDT 2RD 4.98084
66 4AF0 IMP 5.36398
67 1LQA NDP 5.36398
68 1AL8 FMN 5.36398
69 6DVH FMN 5.36398
70 2XHK AKG 5.40541
71 5A5W GUO 5.5336
72 1FIW PBZ 5.74713
73 3ATY FMN 5.74713
74 2NVA PL2 5.74713
75 1P4C FMN 5.74713
76 4HKP TKW 5.74713
77 3MI2 PFU 5.74713
78 4HKP 16B 5.74713
79 6BFG FMN 5.74713
80 4CZ1 VNJ 5.74713
81 5N5U 7N8 5.74713
82 3EAU PDN 5.74713
83 3EAU NDP 5.74713
84 2QCD U5P 5.76923
85 1LBF 137 6.07287
86 2C6Q NDP 6.13027
87 2C6Q IMP 6.13027
88 1PVN MZP 6.13027
89 5GUD NDP 6.15711
90 1RM6 FAD 6.21118
91 1H74 ADP 6.41892
92 4Z0G 5GP 6.51341
93 2XIQ MLC 6.51341
94 3KRU FMN 6.51341
95 2HSA FMN 6.51341
96 4Q4K FMN 6.89655
97 3OVR 5SP 7.01754
98 3KDN CAP 7.27969
99 2ZRU FMN 7.27969
100 3VKC FPQ 7.66284
101 3C3N FMN 7.66284
102 2OO0 PLP 7.66284
103 3QMN COA 7.75194
104 2Y88 2ER 7.78689
105 5TCI MLI 8.04598
106 5GJO PLP 8.04598
107 2Q8Z NUP 8.04598
108 4R3U 3KK 8.22785
109 4R3U 3HC 8.22785
110 3W9Z FMN 8.42912
111 4JEJ 1GP 8.60656
112 5FA6 FMN 8.81226
113 4NAE 1GP 8.88889
114 6BKA FMN 9.1954
115 1ME8 RVP 9.1954
116 1ICP FMN 9.57854
117 3HRD FAD 9.57854
118 3EXS 5RP 10.8597
119 1EIX BMQ 11.0204
120 3NKS FAD 11.4943
121 2Q3O FMN 12.6437
122 1NJJ ORX 14.5594
123 2PLK P3D 14.5594
124 4B0T ADP 16.4751
125 2QQD AG2 26.7857
Pocket No.: 2; Query (leader) PDB : 3UWV; Ligand: 2PG; Similar sites found with APoc: 95
This union binding pocket(no: 2) in the query (biounit: 3uwv.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7M CG None
2 2PZE ATP 0.873362
3 6GNO XDI 1.48148
4 5KJW 53C 1.53257
5 5OQW A4E 1.5748
6 5DT6 GLU 1.91571
7 4L8F MTX 1.91571
8 5OES 3GC 1.91571
9 2RCA GLY 2.29885
10 5A1S FLC 2.29885
11 5ZXD ATP 2.29885
12 2VOH CIT 2.54777
13 4PPF FLC 2.68199
14 4I9A NCN 2.68199
15 1YQT ADP 2.68199
16 3OQJ 3CX 2.72374
17 3AI8 HNQ 2.73438
18 1B0U ATP 3.05344
19 2GKS ADP 3.06513
20 1D8C GLV 3.06513
21 3HQP OXL 3.06513
22 2GOU FMN 3.06513
23 4UP4 NDG 3.06513
24 4UP4 NAG 3.06513
25 4URF 1PS 3.22581
26 1NXJ TLA 3.27869
27 1P7T PYR 3.44828
28 3A06 NDP 3.44828
29 3WXL ADP 3.83142
30 1GOJ ADP 3.83142
31 1KBI FMN 3.83142
32 1KBI PYR 3.83142
33 5TWB FAD 3.83142
34 5MB4 NAG 3.83142
35 3ITJ CIT 4.14201
36 3B8I OXL 4.21456
37 1VKF CIT 4.25532
38 5FUI APY 4.54545
39 1G51 AMP 4.5977
40 4XFR CIT 4.5977
41 1Q19 SSC 4.5977
42 4WZ6 ATP 4.5977
43 6F5W KG1 4.5977
44 4L80 OXL 4.5977
45 1KBJ FMN 4.5977
46 4B5W PYR 4.6875
47 3W5J GDP 4.90196
48 1GPM AMP 4.98084
49 4TQK NAG 4.98084
50 5F7J ADE 4.98084
51 6F97 FAD 4.98084
52 3COB ADP 5.36398
53 2VWT PYR 5.36398
54 5HWV MBN 5.38462
55 3CM2 X23 5.38462
56 2AWN ADP 5.74713
57 2XT3 ADP 5.74713
58 4F2Q QUS 5.81395
59 2CBZ ATP 5.90717
60 2XZ9 PYR 6.13027
61 1KC7 PPR 6.13027
62 5WS9 OXL 6.13027
63 5AE2 FAD 6.13027
64 5AE2 FYC 6.13027
65 1FHW I5P 6.20155
66 3FIU POP 6.4257
67 1XX6 ADP 6.80628
68 5CGE 51F 6.89655
69 2OEM 1AE 6.89655
70 1G6H ADP 7.00389
71 2VVG ADP 7.27969
72 1VBH PEP 7.27969
73 6I6X TLA 7.27969
74 1CX9 NHP 7.46269
75 1L5Y BEF 7.74194
76 2RC8 DSN 8.04598
77 3SHR CMP 8.04598
78 1ZGS XMM 8.42912
79 2FKA BEF 8.52713
80 5NM7 GLY 8.81226
81 1HSL HIS 8.82353
82 1TB3 FMN 9.1954
83 2G50 PYR 9.1954
84 4JWX 1N4 9.1954
85 3ZIA ADP 9.83607
86 3AB4 THR 10.1124
87 5BOE PEP 10.3448
88 2V7Q ADP 10.728
89 1RRC ADP 12.2605
90 3LGS ADE 12.6437
91 4U00 ADP 13.5246
92 3OEN GLU 14.5594
93 2NV2 GLN 16.092
94 5LXT GTP 19.1571
95 4FRZ ADP 29.1188
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