Receptor
PDB id Resolution Class Description Source Keywords
3ENV 2 Å EC: 5.3.1.6 SUBSTRATE AND INHIBITOR COMPLEXES OF RIBOSE 5-PHOSPHATE ISOM VIBRIO VULNIFICUS YJ016 VIBRIO VULNIFICUS RIBOSE 5-PHOSPHATE ARABINOSE 5-PHOSPHATE ISOMERASE
Ref.: CRYSTAL STRUCTURES OF SUBSTRATE AND INHIBITOR COMPL RIBOSE 5-PHOSPHATE ISOMERASE A FROM VIBRIO VULNIFIC MOL.CELLS V. 27 99 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ABF A:1269;
B:1269;
Valid;
Valid;
none;
none;
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230.11 C5 H11 O8 P C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ENV 2 Å EC: 5.3.1.6 SUBSTRATE AND INHIBITOR COMPLEXES OF RIBOSE 5-PHOSPHATE ISOM VIBRIO VULNIFICUS YJ016 VIBRIO VULNIFICUS RIBOSE 5-PHOSPHATE ARABINOSE 5-PHOSPHATE ISOMERASE
Ref.: CRYSTAL STRUCTURES OF SUBSTRATE AND INHIBITOR COMPL RIBOSE 5-PHOSPHATE ISOMERASE A FROM VIBRIO VULNIFIC MOL.CELLS V. 27 99 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3ENW - 5RP C5 H11 O8 P C([C@H]([C....
2 3ENV - ABF C5 H11 O8 P C([C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1M0S - CIT C6 H8 O7 C(C(=O)O)C....
2 3ENW - 5RP C5 H11 O8 P C([C@H]([C....
3 3ENV - ABF C5 H11 O8 P C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1UJ6 Ki = 0.89 mM A5P C5 H13 O8 P C([C@H]([C....
2 1UJ5 Ki = 0.89 mM 5RP C5 H11 O8 P C([C@H]([C....
3 1M0S - CIT C6 H8 O7 C(C(=O)O)C....
4 1LK7 - DER C4 H9 O8 P C([C@@H]([....
5 3ENW - 5RP C5 H11 O8 P C([C@H]([C....
6 3ENV - ABF C5 H11 O8 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ABF; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 RP5 1 1
2 HSX 1 1
3 ABF 1 1
4 BGP 0.8 0.902439
5 M6D 0.8 0.902439
6 BG6 0.8 0.902439
7 A6P 0.8 0.902439
8 G6P 0.8 0.902439
9 M6P 0.8 0.902439
10 AHG 0.676471 0.880952
11 4R1 0.634146 0.755102
12 GLP 0.634146 0.755102
13 50A 0.615385 0.883721
14 RF5 0.615385 0.883721
15 GRF 0.589744 0.76
16 NNG 0.565217 0.685185
17 4QY 0.553191 0.685185
18 16G 0.553191 0.685185
19 BMX 0.553191 0.685185
20 FDQ 0.547619 0.860465
21 D6G 0.5 0.860465
22 G16 0.5 0.860465
23 PRP 0.5 0.975
24 1FT 0.490909 0.770833
25 N 0.47619 0.860465
26 PPC 0.469388 0.906977
27 T6P 0.469388 0.822222
28 32O 0.441176 0.675
29 RIB 0.441176 0.675
30 Z6J 0.441176 0.675
31 FUB 0.441176 0.675
32 AHR 0.441176 0.675
33 P3M 0.440678 0.822222
34 IRN 0.425926 0.606557
35 FGR 0.410714 0.655172
36 AHR AHR 0.404255 0.690476
37 TA6 0.404255 0.906977
38 F6P 0.404255 0.906977
39 FUB AHR 0.404255 0.690476
40 BNX 0.4 0.880952
41 ALX 0.4 0.880952
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ENV; Ligand: ABF; 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: 3env.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ENV; Ligand: ABF; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 3env.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BXF FBP 0.008792 0.41225 1.2766
2 3BXF 13P 0.008122 0.4101 1.2766
3 2BKX F6R 0.007036 0.40062 2.12766
4 3EB9 FLC 0.003509 0.42038 2.55319
5 2XVE FAD 0.03516 0.41906 2.55319
6 2PZM NAD 0.02356 0.41754 2.55319
7 2PZM UDP 0.02356 0.41754 2.55319
8 1AE1 NAP 0.02629 0.40559 2.55319
9 1KOL NAD 0.01891 0.41597 2.97872
10 2RI1 GLP 0.0008629 0.4131 2.97872
11 1NE7 AGP 0.007534 0.40742 2.97872
12 1VM6 NAD 0.02057 0.40234 3.07018
13 5M67 ADE 0.03264 0.41408 3.40426
14 1P0F NAP 0.02008 0.41036 3.40426
15 4BQS K2Q 0.01312 0.40223 3.40909
16 3QH2 3NM 0.01065 0.41125 3.61991
17 1GR0 NAD 0.02364 0.40898 3.82979
18 4FWE FAD 0.01013 0.43648 4.25532
19 3SIG AR6 0.004533 0.42772 4.25532
20 1CZA G6P 0.004849 0.40847 4.25532
21 3ZEI AWH 0.01982 0.40707 4.25532
22 2GDZ NAD 0.02735 0.40133 4.25532
23 3RG9 WRA 0.02493 0.41181 5.10638
24 3RG9 NDP 0.0218 0.41181 5.10638
25 2VVM FAD 0.02389 0.41461 5.53191
26 4TXJ THM 0.02283 0.40524 5.53191
27 1H82 GZZ 0.04165 0.41568 5.95745
28 3KJS NAP 0.01803 0.40911 5.95745
29 3KJS DQ1 0.03054 0.40911 5.95745
30 1DRV A3D 0.01266 0.40809 5.95745
31 2E5V FAD 0.02577 0.41551 6.38298
32 2J9D ADP 0.01029 0.41241 6.72269
33 1LDN NAD 0.01923 0.41014 7.23404
34 4N8I COA 0.005536 0.43159 7.65957
35 3WLE NAD 0.03051 0.40539 8.51064
36 2IHT TPP 0.02001 0.40292 9.78723
37 3WMX THR 0.01173 0.41266 11.0638
38 1KEW TYD 0.04627 0.40676 12.766
39 1E6E FAD 0.03784 0.40061 13.2812
40 1H6C SIN 0.04181 0.40117 14.0426
41 1SB8 NAD 0.0428 0.40711 17.8723
42 1SB8 UD2 0.04838 0.40711 17.8723
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