Receptor
PDB id Resolution Class Description Source Keywords
1EC9 2 Å EC: 4.2.1.40 E. COLI GLUCARATE DEHYDRATASE BOUND TO XYLAROHYDROXAMATE ESCHERICHIA COLI GLUCARATE DEHYDRATASE ENOLASE ENZYME SUPERFAMILY TIM BARREL (BETA/ALPHA)7BETA BARREL LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: CRYSTALLOGRAPHIC AND MUTAGENESIS STUDIES OF THE REACTION CATALYZED BY D-GLUCARATE DEHYDRATASE FROM ESCHERICHIA COLI. BIOCHEMISTRY V. 39 4590 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:601;
A:603;
B:604;
D:602;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
MG A:498;
B:498;
C:498;
D:498;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
XYH A:499;
B:500;
C:501;
D:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.8 mM
194.12 C5 H8 N O7 [C@H]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EC9 2 Å EC: 4.2.1.40 E. COLI GLUCARATE DEHYDRATASE BOUND TO XYLAROHYDROXAMATE ESCHERICHIA COLI GLUCARATE DEHYDRATASE ENOLASE ENZYME SUPERFAMILY TIM BARREL (BETA/ALPHA)7BETA BARREL LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: CRYSTALLOGRAPHIC AND MUTAGENESIS STUDIES OF THE REACTION CATALYZED BY D-GLUCARATE DEHYDRATASE FROM ESCHERICHIA COLI. BIOCHEMISTRY V. 39 4590 2000
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EC9 Ki = 0.8 mM XYH C5 H8 N O7 [C@H]([C@@....
2 1JDF - GLR C6 H6 O7 C([C@@H]([....
3 1EC8 - GLR C6 H6 O7 C([C@@H]([....
4 1ECQ Ki = 1 mM DXG C6 H8 O7 C([C@@H]([....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EC9 Ki = 0.8 mM XYH C5 H8 N O7 [C@H]([C@@....
2 1JDF - GLR C6 H6 O7 C([C@@H]([....
3 1EC8 - GLR C6 H6 O7 C([C@@H]([....
4 1ECQ Ki = 1 mM DXG C6 H8 O7 C([C@@H]([....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EC9 Ki = 0.8 mM XYH C5 H8 N O7 [C@H]([C@@....
2 1JDF - GLR C6 H6 O7 C([C@@H]([....
3 1EC8 - GLR C6 H6 O7 C([C@@H]([....
4 1ECQ Ki = 1 mM DXG C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 XYH 1 1
2 LLH 0.580645 0.970588
3 HDL 0.580645 0.970588
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EC9; Ligand: XYH; 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: 1ec9.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EC9; Ligand: XYH; Similar sites found: 23
This union binding pocket(no: 2) in the query (biounit: 1ec9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OFD FMN 0.01483 0.40982 2.46637
2 1OFD AKG 0.01825 0.4034 2.46637
3 2A1L PCW 0.01903 0.41137 2.59259
4 4TWP AXI 0.02461 0.40595 2.95203
5 2NLI FMN 0.009264 0.40511 3.53261
6 2QJN KDG 0.001531 0.41979 3.73134
7 2BNJ XYP XYP AHR FER 0.006913 0.41392 4.62046
8 1ZPD DPX 0.006759 0.4186 4.93274
9 3DGB MUC 0.001098 0.42562 5.49738
10 3R1Z ALA DGL 0.002495 0.41343 6.86016
11 2HXT EHM 0.0003394 0.44909 8.39002
12 2DW7 SRT 0.000715 0.42139 11.3111
13 5A5W GUO 0.02374 0.40403 12.6482
14 3HPF GAE 0.0007329 0.43411 15.0895
15 3DER ALA LYS 0.000107 0.48564 17.971
16 1SJD NPG 0.00004461 0.51123 21.7391
17 1R6W 164 0.002669 0.41629 23.913
18 2P8B NSK 0.0004017 0.46441 25.2033
19 3UXL CFI 0.002202 0.45444 28.7206
20 3DG6 MUC 0.00101 0.4292 33.2425
21 2GGH NLQ 0.0002507 0.45176 35.4667
22 1TKK ALA GLU 0.0004944 0.45186 35.7924
23 2PP3 LGT 0.0001103 0.46986 38.4422
Pocket No.: 3; Query (leader) PDB : 1EC9; Ligand: XYH; 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: 1ec9.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1EC9; Ligand: XYH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ec9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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