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Receptor
PDB id Resolution Class Description Source Keywords
3PF7 1.9 Å EC: 1.14.12.21 CRYSTAL STRUCTURE OF BOXB WITH MALONATE BOUND TO THE DIIRON AZOARCUS EVANSII DIIRON CENTER EPOXIDASE BENZOYL COENZYME A OXIDOREDUCTASE
Ref.: STRUCTURE AND MECHANISM OF THE DIIRON BENZOYL-COENZ EPOXIDASE BOXB. J.BIOL.CHEM. V. 286 29241 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:482;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FE A:1001;
A:1002;
B:1001;
B:1002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
MLA A:1004;
B:1004;
Valid;
Valid;
none;
none;
submit data
104.061 C3 H4 O4 C(C(=...
OH A:1003;
B:1003;
Invalid;
Invalid;
none;
none;
submit data
17.007 H O [OH-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PF7 1.9 Å EC: 1.14.12.21 CRYSTAL STRUCTURE OF BOXB WITH MALONATE BOUND TO THE DIIRON AZOARCUS EVANSII DIIRON CENTER EPOXIDASE BENZOYL COENZYME A OXIDOREDUCTASE
Ref.: STRUCTURE AND MECHANISM OF THE DIIRON BENZOYL-COENZ EPOXIDASE BOXB. J.BIOL.CHEM. V. 286 29241 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PF7 - MLA C3 H4 O4 C(C(=O)O)C....
2 3PM5 - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PF7 - MLA C3 H4 O4 C(C(=O)O)C....
2 3PM5 - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PF7 - MLA C3 H4 O4 C(C(=O)O)C....
2 3PM5 - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLA; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 3OH 0.533333 0.619048
4 SIN 0.5 0.722222
5 98J 0.428571 0.608696
6 GUA 0.411765 0.65
7 0L1 0.411765 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PF7; Ligand: MLA; Similar sites found with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 3pf7.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
1 2ALG HP6 None
2 2ALG DAO None
3 3HP9 CF1 0.831601
4 3CQD ATP 1.2945
5 6DIO CIT 1.3986
6 3CHT 4NB 1.4881
7 5K52 OCD 1.88679
8 1FCH TYR GLN SER LYS LEU 1.90217
9 6FFI D8B 2.02703
10 2BP1 FLC 2.5
11 1N13 AG2 2.65487
12 1MT1 AG2 2.65487
13 4RC8 STE 2.7027
14 1T9D P22 2.7027
15 6FK6 DOK 2.75229
16 1J78 OLA 2.83843
17 1NF8 BOG 2.89855
18 2HHP FLC 2.9106
19 3NB0 G6P 2.9106
20 5KAU RHQ 3.0303
21 1E4I NFG 3.13199
22 4UP4 GAL NAG 3.2419
23 3TKY N7I 3.53261
24 3W54 RNB 3.64742
25 4TQK NAG 3.69458
26 2QJY UQ2 3.74332
27 1C9K 5GP 3.88889
28 4V3I ASP LEU THR ARG PRO 3.89105
29 5LKC FUC GLA A2G 3.8961
30 5KBE IPH 3.93013
31 3GXO MQA 4.33604
32 1M2X MCO 4.4843
33 1TV5 N8E 4.51467
34 2E9L PLM 4.69083
35 4XCP PLM 4.70588
36 6F6E PLM 5.37975
37 2QZT PLM 5.40541
38 1B4B ARG 5.6338
39 2BCG GER 5.82524
40 1R6N 434 6.16114
41 6BR8 PGV 6.34921
42 1LQY BB2 6.52174
43 4PGK Y69 6.55738
44 2FP2 TSA 6.62651
45 1RTW MP5 6.81818
46 2VWA PTY 7.92079
47 4DE2 DN3 7.98479
48 3EE4 MYR 8.35913
49 1Y75 NAG 8.47458
50 3QIN P1Y 8.66667
51 3F8C HT1 8.73016
52 2UW1 GVM 8.87574
53 5MB4 NAG 8.97756
54 3AQT RCO 8.97959
55 1GPM AMP 9.35551
56 1XVB 3BR 9.41177
57 1XVB BHL 9.41177
58 5TDU PCR 9.52381
59 3RMK BML 9.63855
60 5LX9 OLB 10.0977
61 1XXA ARG 10.2564
62 5LWY OLB 10.6164
63 6GNO XDI 11.1111
64 3EW2 BTN 11.1111
65 4URN NOV 12
66 5K53 STE 12.2137
67 2Z77 NCA 19.4245
68 5X13 HC4 20.2128
69 3PVT 3HC 20.9003
70 4OGQ 7PH 41.3793
Pocket No.: 2; Query (leader) PDB : 3PF7; Ligand: MLA; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 3pf7.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5VRH OLB 1.4553
2 4O1Z MXM 1.6632
3 6A4R ASP 3.39623
4 4JGX PLM 5.42636
5 3WUR O4B 6.43275
6 3BPX SAL 6.75676
7 1L0I PSR 7.69231
8 1SJD NPG 8.15217
9 5OCA 9QZ 9.52381
10 4TV1 36M 30.7692
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