Receptor
PDB id Resolution Class Description Source Keywords
1SW0 1.71 Å EC: 5.3.1.1 TRIOSEPHOSPHATE ISOMERASE FROM GALLUS GALLUS, LOOP 6 HINGE M K174L, T175W GALLUS GALLUS TIM BARREL FLEXIBLE LOOP HINGE ISOMERASE
Ref.: UNDERSTANDING PROTEIN LIDS: STRUCTURAL ANALYSIS OF HINGE MUTANTS IN TRIOSEPHOSPHATE ISOMERASE PROTEIN ENG.DES.SEL. V. 17 375 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGA A:350;
B:1350;
Valid;
Valid;
none;
none;
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156.031 C2 H5 O6 P C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SW0 1.71 Å EC: 5.3.1.1 TRIOSEPHOSPHATE ISOMERASE FROM GALLUS GALLUS, LOOP 6 HINGE M K174L, T175W GALLUS GALLUS TIM BARREL FLEXIBLE LOOP HINGE ISOMERASE
Ref.: UNDERSTANDING PROTEIN LIDS: STRUCTURAL ANALYSIS OF HINGE MUTANTS IN TRIOSEPHOSPHATE ISOMERASE PROTEIN ENG.DES.SEL. V. 17 375 2004
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
2 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
3 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
4 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
5 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
6 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
7 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
8 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
9 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5EYW - PGA C2 H5 O6 P C(C(=O)O)O....
2 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
3 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
4 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
5 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
6 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
7 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
8 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
9 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
10 1TPC - 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: PGA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PGA 1 1
2 HPV 0.555556 0.903226
3 13P 0.5 0.818182
4 PGH 0.482759 0.651163
5 3PG 0.433333 0.90625
6 3PP 0.423077 0.866667
7 EFS 0.416667 0.741935
8 PAE 0.416667 0.806452
9 SEP 0.40625 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SW0; Ligand: PGA; Similar sites found: 176
This union binding pocket(no: 1) in the query (biounit: 1sw0.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MSG 2C6 0.0122 0.42346 1.38249
2 4LOO SB4 0.01191 0.40229 1.6129
3 1TUF AZ1 0.007363 0.42258 2.01613
4 1EIX BMQ 0.003777 0.42568 2.04082
5 2HMT NAI 0.01713 0.40176 2.08333
6 4JEM C5P 0.01276 0.40456 2.35294
7 2Z6J FMN 0.00001891 0.55544 2.41935
8 5A5W GUO 0.0000536 0.54829 2.41935
9 4AF0 IMP 0.00009584 0.50953 2.41935
10 1DQX BMP 0.003738 0.43171 2.41935
11 3BW2 FMN 0.000005544 0.42951 2.41935
12 5KJW 53C 0.006771 0.4246 2.41935
13 1DL2 NAG NAG BMA 0.003423 0.40706 2.41935
14 3OVR 5SP 0.0003105 0.48514 2.63158
15 4Q4K FMN 0.000007332 0.5696 2.82258
16 3KDN CAP 0.0006449 0.50093 2.82258
17 4IGH ORO 0.009759 0.45078 2.82258
18 4IGH 1EA 0.009759 0.45078 2.82258
19 4IGH FMN 0.009759 0.45078 2.82258
20 5IXJ THR 0.003713 0.44429 2.82258
21 2AQJ TRP 0.0221 0.4286 2.82258
22 2AQJ FAD 0.02273 0.4286 2.82258
23 3BXF 13P 0.003669 0.42626 2.82258
24 1PS9 FMN 0.005543 0.42529 2.82258
25 2GKS ADP 0.009619 0.41214 2.82258
26 1B57 PGH 0.004511 0.41149 2.82258
27 4PIV NDP 0.02175 0.40747 2.82258
28 1PS9 FAD 0.04605 0.40071 2.82258
29 4V15 PLP 0.009447 0.40062 2.82258
30 2FLI DX5 0.0007151 0.46588 3.18182
31 5GJO PLP 0.0006883 0.45542 3.22581
32 1UZD CAP 0.001921 0.44547 3.22581
33 2V63 CAP 0.002283 0.4419 3.22581
34 2VDH CAP 0.002364 0.44118 3.22581
35 2V6A CAP 0.00241 0.43888 3.22581
36 1P4C FMN 0.008433 0.42796 3.22581
37 3W8X FAD 0.01899 0.42324 3.22581
38 2Q8Z NUP 0.007679 0.42013 3.22581
39 2Q1S NAI 0.03357 0.40954 3.22581
40 3OQJ 3CX 0.009589 0.40445 3.22581
41 5X30 HCS 0.0148 0.40232 3.22581
42 2F6U CIT 0.00002696 0.54001 3.4188
43 3KRU FMN 0.001081 0.4735 3.62903
44 3OIX FMN 0.001351 0.45643 3.62903
45 1NJJ ORX 0.002198 0.44269 3.62903
46 3HF3 FMN 0.003135 0.43714 3.62903
47 2GJN FMN 0.00005259 0.42465 3.62903
48 1FL2 FAD 0.02137 0.41617 3.62903
49 2GJN NIS 0.00006148 0.41188 3.62903
50 5X8G S0N 0.0428 0.40785 3.62903
51 2VBF TPP 0.02705 0.40037 3.62903
52 2EW5 Y12 0.006764 0.41578 3.8674
53 3CTL S6P 0.001004 0.45688 3.8961
54 1VBO MAN 0.005112 0.42101 4.02685
55 1VBO MAN MAN MAN 0.01136 0.4155 4.02685
56 4CW5 FMN 0.001076 0.45336 4.03226
57 2B4G FMN 0.003062 0.44413 4.03226
58 1F76 FMN 0.005864 0.4289 4.03226
59 1TLL FMN 0.008533 0.41793 4.03226
60 5EB4 FAD 0.02423 0.41429 4.03226
61 1XHC FAD 0.03801 0.40051 4.03226
62 3G6N MET ALA SER 0.004935 0.42787 4.18848
63 1BWV CAP 0.003515 0.42918 4.34783
64 3W9Z FMN 0.000652 0.4636 4.43548
65 4N02 FNR 0.008674 0.41914 4.43548
66 3NC9 TR3 0.01911 0.41772 4.43548
67 3H4L ANP 0.01565 0.40203 4.43548
68 3QMN COA 0.0008116 0.46124 4.65116
69 3QMN A3P 0.00156 0.41053 4.65116
70 1ICP FMN 0.001843 0.45787 4.83871
71 2OEM 1AE 0.0009524 0.44633 4.83871
72 1D4D FAD 0.01881 0.4226 4.83871
73 5U61 7WG 0.02231 0.4113 4.83871
74 1ZFJ IMP 0.01009 0.4094 4.83871
75 2C91 NAP 0.02652 0.40646 4.83871
76 4OOE FOM 0.00554 0.40491 4.83871
77 1X54 4AD 0.02133 0.40016 4.83871
78 1M5W DXP 0.003575 0.43482 4.93827
79 1D1Q 4NP 0.01826 0.40218 4.96894
80 5X2N ALA 0.01242 0.40766 5.06912
81 3MJY IJZ 0.0004311 0.49332 5.24194
82 3MJY FMN 0.0004311 0.49332 5.24194
83 4ORM 2V6 0.01199 0.44536 5.24194
84 4ORM ORO 0.01199 0.44536 5.24194
85 4ORM FMN 0.01199 0.44536 5.24194
86 2FJK 13P 0.003663 0.42413 5.24194
87 3ATY FMN 0.007746 0.42152 5.24194
88 2FFC U5P 0.01391 0.40099 5.24194
89 2Y88 2ER 0.0002435 0.50985 5.32787
90 2Z6I FMN 0.000005956 0.47151 5.42169
91 4HEQ FMN 0.01131 0.40525 5.47945
92 1ME8 RVP 0.00166 0.46927 5.64516
93 1WDD CAP 0.002949 0.43473 5.64516
94 1VYP FMN 0.005071 0.43196 5.64516
95 1VYP TNF 0.004712 0.43196 5.64516
96 2UUU FAD 0.02003 0.42816 5.64516
97 2UUU PL3 0.02003 0.42816 5.64516
98 2Q3R FMN 0.004341 0.42678 5.64516
99 3AXK NDP 0.004084 0.42196 5.64516
100 4IXH IMP 0.0004909 0.40265 5.64516
101 3EXS 5RP 0.00003168 0.52105 5.88235
102 5ALC TIQ 0.01917 0.40651 5.98291
103 2BLE 5GP 0.0006933 0.47715 6.04839
104 2Q3O FMN 0.000852 0.46419 6.04839
105 1Z41 FMN 0.001441 0.443 6.04839
106 1Z48 FMN 0.001447 0.44291 6.04839
107 2OO0 PLP 0.002039 0.43599 6.04839
108 1N62 FAD 0.009426 0.43334 6.04839
109 1Z44 FMN 0.001886 0.42371 6.04839
110 3Q9T FAY 0.02362 0.41301 6.04839
111 1U7Z PMT 0.03326 0.40043 6.04839
112 4JEJ 1GP 0.00001769 0.5256 6.14754
113 2TPS TPS 0.01997 0.40296 6.1674
114 1TB3 FMN 0.004563 0.43987 6.45161
115 2F5Z FAD 0.02191 0.41917 6.45161
116 4NZ6 DGL 0.01173 0.41008 6.45161
117 1DJN FMN 0.01257 0.4098 6.45161
118 2GOU FMN 0.02211 0.40938 6.45161
119 3QVP FAD 0.03757 0.40698 6.45161
120 2GAG FAD 0.04401 0.40497 6.45161
121 2G30 ALA ALA PHE 0.003605 0.40419 6.58915
122 5XDT ZI7 0.01138 0.4163 6.81818
123 5XDT GDP 0.0187 0.40573 6.81818
124 1JCM 137 0.0009746 0.45319 6.85484
125 2QCD U5P 0.002113 0.44158 6.85484
126 3MI2 PFU 0.01012 0.4399 6.85484
127 4HKP TKW 0.00304 0.43778 6.85484
128 4HKP 16B 0.002728 0.43436 6.85484
129 4XP7 FNR 0.005269 0.4209 6.85484
130 4KP7 NAP 0.02432 0.42003 6.85484
131 4UTU LRY 0.000007709 0.52866 7.25806
132 4EWN 0VR 0.0001251 0.47064 7.25806
133 1UJP CIT 0.0005662 0.43247 7.25806
134 3VKC FPQ 0.0003002 0.42035 7.25806
135 3WQD PLP 999 0.002272 0.40941 7.66129
136 3QH2 3NM 0.002426 0.41026 7.69231
137 1GVF PGH 0.0003752 0.4472 8.06452
138 1X1Z BMP 0.008838 0.44297 8.06452
139 1TDF FAD 0.02334 0.42019 8.06452
140 1Q8S MAN MMA 0.004405 0.43163 8.46774
141 2PHR MAN MAN 0.009215 0.41439 8.46774
142 2GND MAN 0.00897 0.41419 8.46774
143 1Q8Q MAN MMA 0.01142 0.40857 8.46774
144 4JB1 FAD 0.04257 0.40797 8.46774
145 2GND MAN MMA 0.01355 0.40604 8.46774
146 4JB1 NAP 0.04574 0.40559 8.46774
147 1KBJ FMN 0.003105 0.4423 8.87097
148 2PLK P3D 0.002517 0.43989 8.87097
149 1KBI PYR 0.004451 0.43621 8.87097
150 2CBO TH2 0.009408 0.41649 9.56522
151 5TCI MLI 0.0002153 0.50332 9.67742
152 2XOD FMN 0.0155 0.40054 10.084
153 1RBL CAP 0.002501 0.44183 10.0917
154 3B0P FMN 0.0001254 0.46516 10.4839
155 1Q6O LG6 0.0001068 0.49546 10.6481
156 2RDT 2RD 0.002876 0.45111 11.2903
157 2RDT FMN 0.002647 0.44567 11.2903
158 2NLI LAC 0.01705 0.40903 11.6935
159 2NLI FMN 0.01368 0.40803 11.6935
160 1UZH CAP 0.002707 0.43839 12.2951
161 2YHW BM3 0.01966 0.40848 12.5
162 3A5Z KAA 0.02025 0.40661 13.089
163 4MRT COA 0.006016 0.42683 13.3333
164 4YGM URA 0.01485 0.41204 13.4615
165 1OFD FMN 0.0003861 0.49981 13.7097
166 1OFD AKG 0.0008554 0.47991 13.7097
167 4UTW RFW 0.000009104 0.51325 14.1129
168 2O4N TPV 0.01886 0.40418 14.1414
169 2WET FAD 0.01303 0.42905 15.3226
170 3F6R FMN 0.01371 0.40308 15.5405
171 1DBT U5P 0.002248 0.40292 16.318
172 5BUK FAD 0.0441 0.40414 19.3548
173 1FFU FAD 0.02584 0.40907 20.8589
174 3N9R TD3 0.002996 0.42824 25.4032
175 3C56 PH4 0.008843 0.41213 25.4032
176 4NAE 1GP 0.000009919 0.56831 29.7778
Pocket No.: 2; Query (leader) PDB : 1SW0; Ligand: PGA; 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: 1sw0.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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