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Receptor
PDB id Resolution Class Description Source Keywords
3CXO 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF L-RHAMNONATE DEHYDRATASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH MG AND 3-DEOXY-L- R HAMNONATE SALMONELLA TYPHIMURIUM LT2 L-RHAMNONATE DEHYDRATASE ENOLASE SUPERFAMILY 3-DEOXY-L- RHAMNONATE LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: L-RHAMNONATE DEHYDRATASE. BIOCHEMISTRY V. 47 9944 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1N5 B:502;
Valid;
none;
submit data
178.183 C7 H14 O5 C(C[C...
3LR A:501;
Valid;
none;
submit data
164.156 C6 H12 O5 C[C@@...
MG A:500;
B:500;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CXO 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF L-RHAMNONATE DEHYDRATASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH MG AND 3-DEOXY-L- R HAMNONATE SALMONELLA TYPHIMURIUM LT2 L-RHAMNONATE DEHYDRATASE ENOLASE SUPERFAMILY 3-DEOXY-L- RHAMNONATE LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: L-RHAMNONATE DEHYDRATASE. BIOCHEMISTRY V. 47 9944 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 3CXO - 3LR C6 H12 O5 C[C@@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3CXO - 3LR C6 H12 O5 C[C@@H]([C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3CXO - 3LR C6 H12 O5 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1N5; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1N5 1 1
2 DGY 0.4 0.807692
Ligand no: 2; Ligand: 3LR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 3LR 1 1
2 2RH 0.576923 0.695652
3 RSH 0.516129 0.72
4 DGY 0.407407 0.782609
5 LAC 0.4 0.6
6 IPM 0.4 0.625
7 2OP 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CXO; Ligand: 1N5; Similar sites found with APoc: 76
This union binding pocket(no: 1) in the query (biounit: 3cxo.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4FFG 0U8 1.44578
2 2GJN NIS 1.52439
3 3VHE 42Q 1.67131
4 4NNB OAA 1.84502
5 5L2R MLA 1.92771
6 2G50 PYR 1.92771
7 1FA2 DOM 1.92771
8 1M5W DXP 2.05761
9 1F76 FMN 2.08333
10 4CQE CQE 2.15827
11 5IE3 AMP 2.16867
12 5IE3 OXD 2.16867
13 1OPK P16 2.16867
14 1FDJ 2FP 2.20386
15 2YFO GLA 2.40964
16 2YFO GAL 2.40964
17 4C01 QY9 2.48227
18 3A4V PYR 2.52366
19 3A4V NAD 2.52366
20 3U6W KIV 2.6506
21 1SR9 KIV 2.6506
22 4XZ9 G3P 2.69058
23 2AHR NAP 2.7027
24 5BVE 4VG 2.77008
25 3DLG GWE 2.89157
26 5TCI 79V 2.89855
27 3FXU TSU 2.95082
28 3DER ALA LYS 3.47826
29 1ADO 13P 3.61446
30 3HQP OXL 3.61446
31 1GPM AMP 3.61446
32 5O42 NAD 3.64964
33 5O42 9JW 3.64964
34 5O42 BGC 3.64964
35 5DYO FLU 3.66972
36 5W3Y ACO 3.69318
37 5UR1 YY9 3.85852
38 5OOH 9ZZ 3.8835
39 5OOH NAP 3.8835
40 4NJH SAM 4.09639
41 4NJH 2K8 4.09639
42 4W93 3L9 4.33735
43 1RBL CAP 4.58716
44 2GGH NLQ 5.06667
45 5OCG 9R5 5.29101
46 2YNE YNE 5.46875
47 2YNE NHW 5.46875
48 2IOY RIP 5.65371
49 6FA4 D1W 5.78035
50 1EC9 XYH 6.05381
51 12AS AMP 6.36364
52 6AZQ C5J 6.48855
53 4BC5 5FX 6.74699
54 1IZC PYR 6.78466
55 2WYV NAD 6.89655
56 4Z87 GDP 7.71084
57 1SJD NPG 8.15217
58 3NZ1 3NY 8.81226
59 3G08 FEE 9.09091
60 2WQP WQP 9.16905
61 5K4W THR 9.34579
62 3B1Q NOS 10.1227
63 3R1Z ALA DGL 10.8179
64 2C29 DQH 11.5727
65 1DRJ RIP 12.1771
66 2HXT EHM 13.7349
67 3DG6 MUC 14.7139
68 2W68 SIA GAL BGC 14.8718
69 1NNU TCT 15
70 1TKK ALA GLU 23.7705
71 3UXL CFI 28.7206
72 2DW7 SRT 29.8201
73 2QJN KDG 31.592
74 3DGB MUC 32.199
75 2P8B NSK 36.5854
76 2PP3 LGT 36.6834
Pocket No.: 2; Query (leader) PDB : 3CXO; Ligand: 3LR; Similar sites found with APoc: 43
This union binding pocket(no: 2) in the query (biounit: 3cxo.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4FFG 0U8 1.44578
2 2ZRU FMN 1.90217
3 4D52 GXL 1.90476
4 1RP7 TZD 1.92771
5 2G50 PYR 1.92771
6 1M5W DXP 2.05761
7 1FDJ 13P 2.20386
8 2C49 ADN 2.64901
9 3U6W KIV 2.6506
10 1SR9 KIV 2.6506
11 1PIG AGL GLC HMC AGL GLC BGC 3.37349
12 1UA7 ACI GLD GLC ACI G6D BGC 3.37349
13 3DER ALA LYS 3.47826
14 4NJH SAM 4.09639
15 4NJH 2K8 4.09639
16 1QHO ABD 4.09639
17 5FP3 3JI 4.31373
18 4W93 3L9 4.33735
19 3IU9 T07 4.51389
20 1XLI GLT 4.82234
21 2GGH NLQ 5.06667
22 1Q6O LG6 5.09259
23 3GZ8 APR 5.55556
24 2IOY RIP 5.65371
25 1EC9 XYH 6.05381
26 4BC5 5FX 6.74699
27 1G94 DAF GLC DAF GLC GLC 6.74699
28 1SJD NPG 8.15217
29 2E3N 6CM 8.23529
30 2R5V HHH 8.68347
31 2WQP WQP 9.16905
32 3B1Q NOS 10.1227
33 3R1Z ALA DGL 10.8179
34 2HXT EHM 13.7349
35 3DG6 MUC 14.7139
36 2Y88 2ER 14.7541
37 1TKK ALA GLU 23.7705
38 3UXL CFI 28.7206
39 2DW7 SRT 29.8201
40 2QJN KDG 31.592
41 3DGB MUC 32.199
42 2P8B NSK 36.5854
43 2PP3 LGT 36.6834
Pocket No.: 3; Query (leader) PDB : 3CXO; Ligand: 1N5; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 3cxo.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1LBF 137 4.04858
2 5A5W GUO 6.71937
Pocket No.: 4; Query (leader) PDB : 3CXO; Ligand: 1N5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3cxo.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3CXO; Ligand: 1N5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3cxo.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3CXO; Ligand: 1N5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3cxo.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3CXO; Ligand: 3LR; Similar sites found with APoc: 1
This union binding pocket(no: 7) in the query (biounit: 3cxo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5DG2 GAL GLC 8.88889
Pocket No.: 8; Query (leader) PDB : 3CXO; Ligand: 3LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3cxo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3CXO; Ligand: 3LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3cxo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3CXO; Ligand: 3LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3cxo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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