Receptor
PDB id Resolution Class Description Source Keywords
1VL1 1.55 Å EC: 3.1.1.31 CRYSTAL STRUCTURE OF 6-PHOSPHOGLUCONOLACTONASE (TM1154) FROM THERMOTOGA MARITIMA AT 1.70A RESOLUTION THERMOTOGA MARITIMA TM1154 6-PHOSPHOGLUCONOLACTONASE STRUCTURAL GENOMICS JCSGSTRUCTURE INITIATIVE PSI JOINT CENTER FOR STRUCTURAL GENOHYDROLASE
Ref.: CRYSTAL STRUCTURE OF 6-PHOSPHOGLUCONOLACTONASE (TM1 THERMOTOGA MARITIMA AT 1.70 A RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:300;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VL1 1.55 Å EC: 3.1.1.31 CRYSTAL STRUCTURE OF 6-PHOSPHOGLUCONOLACTONASE (TM1154) FROM THERMOTOGA MARITIMA AT 1.70A RESOLUTION THERMOTOGA MARITIMA TM1154 6-PHOSPHOGLUCONOLACTONASE STRUCTURAL GENOMICS JCSGSTRUCTURE INITIATIVE PSI JOINT CENTER FOR STRUCTURAL GENOHYDROLASE
Ref.: CRYSTAL STRUCTURE OF 6-PHOSPHOGLUCONOLACTONASE (TM1 THERMOTOGA MARITIMA AT 1.70 A RESOLUTION TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1VL1 - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1VL1 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1VL1 - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VL1; Ligand: CIT; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 1vl1.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I36 NAP 0.01332 0.421 1.2931
2 1O8B ABF 0.0005307 0.43105 2.28311
3 5JCM NAD 0.03274 0.43748 2.58621
4 5JCM FAD 0.03274 0.43748 2.58621
5 5JCM ISD 0.03414 0.43748 2.58621
6 3FV3 IVA VAL VAL STA ALA STA 0.03628 0.40028 2.58621
7 1M0S CIT 0.0003568 0.43777 2.73973
8 3C1O NAP 0.03122 0.40118 3.01724
9 2EW5 Y12 0.02852 0.40168 3.31492
10 1CF2 NAP 0.0006513 0.50091 3.44828
11 3CIF G3H 0.01339 0.43535 3.44828
12 3CIF NAD 0.01194 0.43312 3.44828
13 2WOX NDP 0.02358 0.42697 3.44828
14 2R4J 13P 0.0447 0.421 3.87931
15 3EYA TDP 0.02635 0.40812 4.74138
16 1RM4 NDP 0.02988 0.41106 5.04451
17 3BXF 13P 0.000001741 0.62184 5.17241
18 3BXF FBP 0.000004496 0.60522 5.17241
19 5UAV TFB 0.01675 0.4301 5.17241
20 5UAV NDP 0.01675 0.4301 5.17241
21 4V3C C 0.01467 0.41232 5.17241
22 2QZZ EMF 0.0266 0.41872 5.34591
23 2QZZ NAP 0.02561 0.41872 5.34591
24 4BV6 FAD 0.02829 0.42448 5.60345
25 5AYV NAP 0.02461 0.40747 5.60345
26 5EB4 FAD 0.01135 0.44523 6.03448
27 2ZE7 AMP 0.01348 0.42393 6.03448
28 4D7E FAD 0.0343 0.4185 6.03448
29 1QZR ANP 0.03417 0.40212 6.03448
30 4YNU FAD 0.006797 0.464 6.89655
31 4YNU LGC 0.01071 0.4566 6.89655
32 2GU8 796 0.01554 0.44951 6.89655
33 5KKA 6V0 0.01626 0.42932 6.89655
34 1F06 2NP 0.01573 0.43078 7.1875
35 3Q9T FAY 0.01087 0.44852 7.32759
36 1UJ5 5RP 0.000715 0.40836 7.48899
37 3GDN HBX 0.02848 0.43361 7.75862
38 3GDN FAD 0.02229 0.43361 7.75862
39 5E4R NAP 0.02848 0.41157 7.75862
40 1RP0 AHZ 0.04254 0.4025 7.75862
41 4CO3 ATP 0.01451 0.42726 8.03571
42 3WQQ IB3 0.04494 0.41183 8.18966
43 4X28 FDA 0.01373 0.43116 8.62069
44 4AT0 FAD 0.04093 0.4232 9.05172
45 3S43 478 0.03599 0.40566 9.09091
46 2BLE 5GP 0.03856 0.40308 9.48276
47 1GUZ NAD 0.03468 0.40872 10.3448
48 5U5G NAP 0.03669 0.40621 10.3448
49 4L50 D8X 0.00003522 0.45824 11.2069
50 4YRY NAD 0.02114 0.44018 11.2069
51 4YRY FAD 0.01554 0.44018 11.2069
52 2RGO FAD 0.04853 0.40735 15.9483
53 2J9D ADP 0.001617 0.46924 18.4874
54 3CTY FAD 0.04102 0.41701 20.2586
55 1FS5 TLA 0.0001598 0.42111 26.2931
56 1NE7 AGP 0.0003561 0.49054 27.5862
57 2RI1 GLP 0.00001358 0.5403 37.5
58 2BKX F6R 0.0001161 0.43264 39.2241
59 3EB9 FLC 0.0000001593 0.54335 43.9655
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