Receptor
PDB id Resolution Class Description Source Keywords
5EXE 1.88 Å EC: 1.2.7.10 CRYSTAL STRUCTURE OF OXALATE OXIDOREDUCTASE FROM MOORELLA THERMOACETICA BOUND WITH CARBOXY-TPP ADDUCT MOORELLA THERMOACETICA (STRAIN ATCC 39ORGANISM_TAXID: 264732 OXALATE OXIDOREDUCTASE OFOR THIAMINE
Ref.: ONE-CARBON CHEMISTRY OF OXALATE OXIDOREDUCTASE CAPT X-RAY CRYSTALLOGRAPHY. PROC.NATL.ACAD.SCI.USA V. 113 320 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA F:404;
Part of Protein;
none;
submit data
22.99 Na [Na+]
SF4 E:401;
B:401;
C:401;
F:401;
B:402;
E:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
MG F:403;
C:404;
C:403;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
5SR F:402;
C:402;
Valid;
Valid;
none;
none;
submit data
468.316 C13 H18 N4 O9 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EXE 1.88 Å EC: 1.2.7.10 CRYSTAL STRUCTURE OF OXALATE OXIDOREDUCTASE FROM MOORELLA THERMOACETICA BOUND WITH CARBOXY-TPP ADDUCT MOORELLA THERMOACETICA (STRAIN ATCC 39ORGANISM_TAXID: 264732 OXALATE OXIDOREDUCTASE OFOR THIAMINE
Ref.: ONE-CARBON CHEMISTRY OF OXALATE OXIDOREDUCTASE CAPT X-RAY CRYSTALLOGRAPHY. PROC.NATL.ACAD.SCI.USA V. 113 320 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EXD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 5C4I - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5EXE - 5SR C13 H18 N4 O9 P2 S Cc1c(sc([n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EXD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 5C4I - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5EXE - 5SR C13 H18 N4 O9 P2 S Cc1c(sc([n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EXD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 5C4I - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5EXE - 5SR C13 H18 N4 O9 P2 S Cc1c(sc([n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5SR; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 5SR 1 1
2 O2T 0.711111 0.935065
3 HTL 0.709302 0.959459
4 TDP 0.582418 0.958333
5 TDL 0.57732 0.923077
6 TOG 0.565657 0.947368
7 TDW 0.56383 0.945946
8 TD6 0.554455 0.947368
9 THV 0.546392 0.933333
10 TD9 0.543689 0.947368
11 TD8 0.543689 0.947368
12 WWF 0.540816 0.909091
13 THY 0.535354 0.921053
14 THW 0.529412 0.933333
15 TDK 0.524752 0.897436
16 8PA 0.5 0.921053
17 D7K 0.490909 0.886076
18 TPP 0.479167 0.945205
19 T6F 0.477477 0.875
20 T5X 0.477477 0.875
21 V4E 0.474747 0.945205
22 TMV 0.44 0.906667
23 PYI 0.434343 0.837838
24 TPW 0.43299 0.849315
25 R1T 0.431373 0.837838
26 S1T 0.431373 0.837838
27 TPS 0.421053 0.90411
28 1Y7 TDP 0.420168 0.873418
29 1U0 0.419048 0.794872
30 TPU 0.408163 0.797468
31 N1T 0.401961 0.958333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EXE; Ligand: 5SR; 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: 5exe.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EXE; Ligand: 5SR; Similar sites found: 45
This union binding pocket(no: 2) in the query (biounit: 5exe.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X1L MET 0.009121 0.43953 3.03797
2 5UXF 2BA 0.009144 0.41735 3.49206
3 1UPA TPP 0.0000001937 0.58174 3.5443
4 2IHU TP9 0.0000006172 0.55035 3.5443
5 2IHT TPP 0.0000003157 0.53097 3.5443
6 2J4D MHF 0.03895 0.40601 3.79747
7 2UZ1 TPP 0.0000001479 0.58645 4.44444
8 1R9J TPP 0.002942 0.41922 4.4586
9 3DVA TPW 0.001135 0.42991 5.06329
10 2VF7 ADP 0.02871 0.40028 5.06329
11 2R5N TPP 0.001378 0.4041 5.09554
12 2R5N R5P 0.001505 0.40261 5.09554
13 1ZPD DPX 0.000001444 0.52285 6.03175
14 1T9D P22 0.000000562 0.66154 6.6879
15 1T9D PYD 0.001468 0.46417 6.6879
16 3EYA TDP 0.00000006208 0.55622 6.98413
17 4UAA 3GK 0.03073 0.40233 7.22433
18 1TKB N1T 0.001184 0.42274 7.59494
19 2VBF TPP 0.000001094 0.52734 7.64331
20 1PFY MSP 0.002727 0.41751 7.93651
21 1OZH HE3 0.000001342 0.56343 8.28025
22 5FS0 5JC 0.02823 0.40801 8.53081
23 1RP7 TZD 0.001086 0.42754 8.59873
24 2INV FRU FRU 0.04511 0.40228 8.59873
25 1UMD TDP COI 0.0006164 0.44059 8.9172
26 2CHT TSA 0.04157 0.403 9.44882
27 5ESO ISC 0.00001402 0.49658 9.52381
28 5ESO TDP 0.00001402 0.49658 9.52381
29 3A16 PXO 0.02749 0.4071 10.5096
30 1LK7 DER 0.02807 0.40077 10.917
31 2VK4 TPP 0.000001164 0.55036 11.1465
32 1IK4 PGH 0.01994 0.40817 11.1842
33 2X7J TPP 0.00003416 0.49122 11.4286
34 1QPB TPP 0.0000007834 0.5243 12.1019
35 1QPB PYM 0.000002031 0.50915 12.1019
36 2NXW TPP 0.00000004846 0.56663 12.9114
37 3AI7 TPP 0.0007085 0.41455 13.1646
38 4RJK TPP 0.00000003881 0.59755 13.6709
39 3EXH TPP 0.002161 0.43154 13.9683
40 3HEE R5P 0.0163 0.42046 17.4497
41 1P4V GLY 0.008528 0.44292 18.7302
42 5B48 TDN 0.0000000001485 0.67701 24.918
43 1W85 TDP 0.0005038 0.40055 30.6122
44 2C42 TPP 0.000000000004856 0.73289 35.443
45 2C42 PYR 0.000000000004856 0.73289 35.443
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