Receptor
PDB id Resolution Class Description Source Keywords
5CSS 2.17 Å EC: 5.3.1.1 CRYSTAL STRUCTURE OF TRIOSEPHOSPHATE ISOMERASE FROM THERMOPL ACIDOPHILUM WITH GLYCEROL 3-PHOSPHATE THERMOPLASMA ACIDOPHILUM (STRAIN ATCC DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165) TRIOSEPHOSPHATE ISOMERASE THERMOPLASMA ACIDOPHILUM TIM TPGLYCEROL 3-PHOSPHATE ISOMERASE
Ref.: STRUCTURE AND STABILITY OF THE DIMERIC TRIOSEPHOSPH ISOMERASE FROM THE THERMOPHILIC ARCHAEON THERMOPLAS ACIDOPHILUM. PLOS ONE V. 10 45331 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G3P C:301;
B:301;
D:301;
A:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
172.074 C3 H9 O6 P C([C@...
CL B:302;
D:302;
A:302;
C:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CSS 2.17 Å EC: 5.3.1.1 CRYSTAL STRUCTURE OF TRIOSEPHOSPHATE ISOMERASE FROM THERMOPL ACIDOPHILUM WITH GLYCEROL 3-PHOSPHATE THERMOPLASMA ACIDOPHILUM (STRAIN ATCC DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165) TRIOSEPHOSPHATE ISOMERASE THERMOPLASMA ACIDOPHILUM TIM TPGLYCEROL 3-PHOSPHATE ISOMERASE
Ref.: STRUCTURE AND STABILITY OF THE DIMERIC TRIOSEPHOSPH ISOMERASE FROM THE THERMOPHILIC ARCHAEON THERMOPLAS ACIDOPHILUM. PLOS ONE V. 10 45331 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5CSS - G3P C3 H9 O6 P C([C@H](CO....
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 5CSS - G3P C3 H9 O6 P C([C@H](CO....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5CSS - G3P C3 H9 O6 P C([C@H](CO....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 5CSS; Ligand: G3P; Similar sites found: 92
This union binding pocket(no: 1) in the query (biounit: 5css.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FKA BEF 0.004187 0.43672 None
2 2GJN FMN 0.00004485 0.41473 1.32743
3 2GJN NIS 0.00005312 0.40195 1.32743
4 2FJK 13P 0.0003924 0.4607 2.21239
5 2HSA FMN 0.004488 0.44819 2.21239
6 2E5A LAQ 0.0348 0.40084 2.21239
7 4A3U FMN 0.02395 0.4007 2.21239
8 4DSU BZI 0.01095 0.40973 2.6455
9 1TUF AZ1 0.006253 0.43498 2.65487
10 1U7Z PMT 0.01975 0.41959 2.65487
11 2BP1 NDP 0.0253 0.41498 2.65487
12 2RJH DCS 0.008822 0.41285 2.65487
13 4NAE 1GP 0.00002045 0.54639 3.09735
14 5GJO PLP 0.0006611 0.46755 3.09735
15 2Q3O FMN 0.003359 0.44532 3.09735
16 3KRU FMN 0.01369 0.42681 3.09735
17 4JIQ 1L5 0.01277 0.42065 3.09735
18 4JIQ FMN 0.01277 0.42065 3.09735
19 1HFE CYS 0.006857 0.41568 3.09735
20 2FLI DX5 0.0002914 0.40842 3.18182
21 1QKQ MAN 0.002186 0.44705 3.52113
22 4IGH ORO 0.005972 0.47118 3.53982
23 4IGH 1EA 0.005972 0.47118 3.53982
24 4IGH FMN 0.005972 0.47118 3.53982
25 4CW5 FMN 0.0125 0.41142 3.53982
26 4O1M NAD 0.02777 0.40839 3.53982
27 3N9R TD3 0.0002693 0.4675 3.58306
28 3C56 PH4 0.0009759 0.40126 3.58306
29 3B0P FMN 0.0003198 0.48544 3.9823
30 4QNW FMN 0.01352 0.41321 3.9823
31 3DJF BC3 0.009811 0.42349 4.42478
32 3HAD NAD 0.04531 0.41339 4.42478
33 1M5W DXP 0.009055 0.40983 4.42478
34 1OS1 ATP 0.03144 0.40314 4.42478
35 1PS9 FMN 0.004937 0.43691 4.86726
36 1JCM 137 0.000199 0.4324 4.86726
37 1GVE NAP 0.02349 0.41561 4.86726
38 3W8X FAD 0.04859 0.40871 4.86726
39 3EXS 5RP 0.0009531 0.4427 4.97738
40 3GGO ENO 0.007377 0.4505 5.30973
41 3GGO NAI 0.007377 0.4505 5.30973
42 2B4G FMN 0.0007401 0.48537 5.75221
43 4HKP TKW 0.008066 0.42618 5.75221
44 4HKP 16B 0.008082 0.42083 5.75221
45 3GAY P6T 0.0002452 0.4191 5.75221
46 3MI2 PFU 0.03523 0.41871 5.75221
47 1OX5 1PR 0.00002911 0.40687 5.75221
48 3SFV GDP 0.01868 0.40448 5.75221
49 2C6Q NDP 0.006486 0.45444 5.98291
50 2C6Q IMP 0.003163 0.45 5.98291
51 4CZG QH3 0.03483 0.40861 6.19469
52 4CZG ADP 0.03334 0.40861 6.19469
53 1F76 FMN 0.006704 0.43496 7.07965
54 1AFS NAP 0.02749 0.40861 7.07965
55 1T3Q MCN 0.03761 0.40682 7.9646
56 1NJJ ORX 0.003381 0.4434 8.40708
57 5TCI MLI 0.007715 0.4132 8.69565
58 4XP7 FNR 0.002263 0.44821 8.84956
59 1B57 PGH 0.0006073 0.4639 9.29204
60 4UTU LRY 0.00123 0.42074 9.29204
61 4UTW RFW 0.0009591 0.41582 9.29204
62 2ZL4 ALA ALA ALA ALA 0.01534 0.4007 10.2041
63 5A5W GUO 0.000004879 0.61756 10.6195
64 4EWN 0VR 0.000002048 0.52349 10.6195
65 1Q6O LG6 0.002034 0.40686 10.6481
66 3KDN CAP 0.04561 0.41176 11.0619
67 5IXJ THR 0.03767 0.40143 11.0619
68 4UZI IMD 0.002831 0.42101 11.5044
69 2OO0 PLP 0.000573 0.47307 11.9469
70 2PLK P3D 0.000474 0.48605 12.3894
71 2F6U CIT 0.0006569 0.46554 12.3894
72 3OIX FMN 0.001552 0.46397 12.3894
73 1KBJ FMN 0.0335 0.42417 12.3894
74 3QH2 3NM 0.0001839 0.49254 12.6697
75 2Z6I FMN 0.00003946 0.4354 12.8319
76 1EIX BMQ 0.004981 0.42925 12.8319
77 3MJY FMN 0.001211 0.48176 13.2743
78 3MJY IJZ 0.001211 0.48176 13.2743
79 4BTV RB3 0.01186 0.40568 13.2743
80 3W9Z FMN 0.001361 0.45914 13.7168
81 1ICP FMN 0.005709 0.4428 14.6018
82 1OVD FMN 0.001021 0.49076 16.8142
83 1OVD ORO 0.001021 0.49076 16.8142
84 1SIV PSI 0.03181 0.40756 17.1717
85 3OVR 5SP 0.0005624 0.48431 17.6991
86 2CUL FAD 0.04462 0.40285 18.5841
87 1X1Z BMP 0.02076 0.43133 20.7965
88 4Q4K FMN 0.000008675 0.43849 21.6814
89 2O4N TPV 0.01405 0.41852 23.2323
90 4ORM ORO 0.01937 0.44197 23.4513
91 4ORM 2V6 0.01937 0.44197 23.4513
92 4ORM FMN 0.01937 0.44197 23.4513
Pocket No.: 2; Query (leader) PDB : 5CSS; Ligand: G3P; 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: 5css.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5CSS; Ligand: G3P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5css.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5CSS; Ligand: G3P; Similar sites found: 17
This union binding pocket(no: 4) in the query (biounit: 5css.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HA6 FAD 0.02824 0.41701 2.65487
2 3ITJ FAD 0.02998 0.42029 3.09735
3 2OEM 1AE 0.001877 0.42591 3.53982
4 5VE5 GSH 0.01712 0.40194 3.9823
5 3VKC FPQ 0.0004859 0.40075 3.9823
6 3WGT FAD 0.04986 0.40687 4.86726
7 2D3Y DU 0.01995 0.41349 5.02283
8 5EB4 FAD 0.0237 0.41845 5.30973
9 2Z3Y F2N 0.03587 0.41148 7.52212
10 1T3Q FAD 0.02955 0.41062 7.9646
11 2Z6J FMN 0.000005873 0.42963 11.0619
12 2Q3R FMN 0.01546 0.40446 11.5044
13 5XDT MB3 0.03661 0.40175 11.5044
14 3WXM GTP 0.02418 0.40114 12.8319
15 4WZH FMN 0.0001316 0.40208 18.5841
16 4IXH IMP 0.0001305 0.42002 20.7965
17 1UJP CIT 0.001409 0.41142 34.0708
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