Receptor
PDB id Resolution Class Description Source Keywords
1B57 2 Å EC: 4.1.2.13 CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE IN COMPLEX WITH PHOSPHOGLYCOLOHYDROXAMATE ESCHERICHIA COLI LYASE ALDEHYDE GLYCOLYSIS
Ref.: THE CRYSTAL STRUCTURE OF ESCHERICHIA COLI CLASS II FRUCTOSE-1, 6-BISPHOSPHATE ALDOLASE IN COMPLEX WITH PHOSPHOGLYCOLOHYDROXAMATE REVEALS DETAILS OF MECHANISM AND SPECIFICITY. J.MOL.BIOL. V. 287 383 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:365;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NA A:364;
B:364;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PGH A:359;
B:359;
Valid;
Valid;
none;
none;
submit data
171.046 C2 H6 N O6 P C(C(=...
ZN A:360;
A:361;
A:362;
A:363;
B:360;
B:361;
B:362;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B57 2 Å EC: 4.1.2.13 CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE IN COMPLEX WITH PHOSPHOGLYCOLOHYDROXAMATE ESCHERICHIA COLI LYASE ALDEHYDE GLYCOLYSIS
Ref.: THE CRYSTAL STRUCTURE OF ESCHERICHIA COLI CLASS II FRUCTOSE-1, 6-BISPHOSPHATE ALDOLASE IN COMPLEX WITH PHOSPHOGLYCOLOHYDROXAMATE REVEALS DETAILS OF MECHANISM AND SPECIFICITY. J.MOL.BIOL. V. 287 383 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1B57 - 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 11 families.
1 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3EKL - 13P C3 H7 O6 P C(C(=O)COP....
2 3EKZ - G3P C3 H9 O6 P C([C@H](CO....
3 4LV4 Kd = 9.39 uM 8HC C10 H7 N O3 c1cc2ccc(n....
4 4A22 Kd = 6.8 nM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
5 4DEL Kd = 21.1 nM PGH C2 H6 N O6 P C(C(=O)NO)....
6 3ELF - 2FP C6 H14 O12 P2 C([C@H]([C....
7 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
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 : 1B57; Ligand: PGH; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 1b57.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BTM PGA 0.002261 0.43656 1.5873
2 3VM7 GLC 0.01231 0.40949 1.95531
3 5FYR INS 0.02021 0.40025 2.01342
4 1RP0 AHZ 0.03509 0.40163 2.11268
5 2GN3 MAN 0.01078 0.4092 2.38095
6 2GN3 MMA 0.01316 0.40464 2.38095
7 2GNB MAN 0.01946 0.40042 2.38095
8 1TLG GAL 0.002676 0.44464 2.4
9 5IXJ THR 0.01667 0.41587 2.7933
10 5GJO PLP 0.007832 0.41087 2.7933
11 1SW0 PGA 0.004511 0.41149 2.82258
12 3TAO PGH 0.005468 0.41348 2.99625
13 2J0W ASP 0.005249 0.43571 3.35196
14 4L2I FAD 0.03022 0.40815 3.75723
15 2YPI PGA 0.002327 0.4308 4.04858
16 5F7U GLC GLC 0.009782 0.40907 4.18994
17 4UP4 NDG 0.01629 0.40718 4.18994
18 5KJW 53C 0.01432 0.40273 4.18994
19 3QPB URA 0.00731 0.4156 4.46927
20 3LLZ GAL NGA 0.002964 0.43776 4.51128
21 1P4A PCP 0.001019 0.41673 4.5614
22 4GKY MAN 0.004377 0.44669 4.5977
23 5X7Q GLC GLC 0.007411 0.40775 4.7486
24 5T9C G3P 0.01202 0.40467 4.85075
25 4JEJ 1GP 0.0009638 0.43984 4.91803
26 4ORM 2V6 0.009653 0.45451 5.02793
27 4ORM ORO 0.009653 0.45451 5.02793
28 4ORM FMN 0.009653 0.45451 5.02793
29 3CYQ AMU 0.005685 0.42128 5.07246
30 4EWN 0VR 0.002848 0.40543 5.13834
31 1LQA NDP 0.03789 0.40201 5.20231
32 5EYW PGA 0.003516 0.42737 5.22088
33 3NT6 FAD 0.005801 0.44842 5.30726
34 2GJP BGC GLC DAF GLC GLC GLC DAF 0.03281 0.42292 5.30726
35 3NTD FAD 0.01988 0.42058 5.30726
36 5X2N ALA 0.01244 0.40699 5.86592
37 3C8F MT2 0.004837 0.42604 6.12245
38 1AG9 FMN 0.01187 0.40827 6.28571
39 1LYX PGA 0.00236 0.43556 6.45161
40 2BLE 5GP 0.02628 0.40335 6.98324
41 1JCM 137 0.01178 0.40652 7.33591
42 4AF0 IMP 0.01315 0.41125 7.5419
43 1QDS PGA 0.002949 0.426 7.56972
44 4BI7 PGA 0.002087 0.43823 8.56031
45 4NAE 1GP 0.001299 0.4566 8.88889
46 1TRD PGH 0.006859 0.40331 9.2
47 5CSS G3P 0.0006073 0.4639 9.29204
48 3DOO SKM 0.01349 0.40955 10.1083
49 3MI2 PFU 0.04623 0.40865 10.3943
50 5TCI MLI 0.01921 0.40253 10.8696
51 4YMZ 13P 0.001901 0.44016 11.1554
52 4Q4K FMN 0.0008513 0.47491 12.0448
53 4JLS 3ZE 0.004012 0.43364 14.4737
54 1LES GLC FRU 0.02352 0.40165 19.2308
55 3IWD M2T 0.0151 0.40138 25
56 1GVF PGH 0.0000000000006198 0.91248 49.3007
Pocket No.: 2; Query (leader) PDB : 1B57; 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: 1b57.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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