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Receptor
PDB id Resolution Class Description Source Keywords
2BWN 2.1 Å EC: 2.3.1.37 5-AMINOLEVULINATE SYNTHASE FROM RHODOBACTER CAPSULATUS RHODOBACTER CAPSULATUS TETRAPYRROLE BIOSYNTHESIS HEME BIOSYNTHESIS PYRIDOXAL PHOSDEPENDENT TRANSFERASE ACYLTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF 5-AMINOLEVULINATE SYNTHASE, TH ENZYME OF HEME BIOSYNTHESIS, AND ITS LINK TO XLSA I HUMANS. EMBO J. V. 24 3166 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY B:1397;
D:1398;
Invalid;
Invalid;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
CL A:1399;
E:1402;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
FMT E:1401;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
SIN A:1398;
D:1399;
E:1400;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
118.088 C4 H6 O4 C(CC(...
SO4 B:1396;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BWN 2.1 Å EC: 2.3.1.37 5-AMINOLEVULINATE SYNTHASE FROM RHODOBACTER CAPSULATUS RHODOBACTER CAPSULATUS TETRAPYRROLE BIOSYNTHESIS HEME BIOSYNTHESIS PYRIDOXAL PHOSDEPENDENT TRANSFERASE ACYLTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF 5-AMINOLEVULINATE SYNTHASE, TH ENZYME OF HEME BIOSYNTHESIS, AND ITS LINK TO XLSA I HUMANS. EMBO J. V. 24 3166 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BWN - SIN C4 H6 O4 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BWN - SIN C4 H6 O4 C(CC(=O)O)....
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 2BWN - SIN C4 H6 O4 C(CC(=O)O)....
2 5TXR - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BWN; Ligand: SIN; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 2bwn.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4RFM 3P6 1.8797
2 3KO8 NAD 1.92308
3 5LRT ADP 1.99501
4 4B74 1LH 1.99501
5 5GM1 SAH 2.0202
6 3RJ5 NAD 2.3622
7 4TWP AXI 2.58303
8 3NW7 LGV 2.9316
9 3GYQ SAM 2.94118
10 1V7C HEY 3.1339
11 5FJN BE2 3.2419
12 4IQY AR6 3.33333
13 3WXB NDP 3.58423
14 6FRN FMN 3.74065
15 4GLL NAD 3.85757
16 4W6Z 8ID 4.03458
17 1VL8 NAP 4.11985
18 4IDN GNP 4.48878
19 4DQ2 BTX 5.79268
20 1K7V NAG GAL BGC 5.91398
21 2JAP NDP 6.07287
22 3MWL 8OX 6.28019
23 4M26 ZZU 6.98254
24 4M26 SIN 6.98254
25 3O03 NAP 7.56014
26 4K4D HFQ 8.0292
27 4E1Z 0MX 9.62199
28 3RK0 AMP 9.70464
29 4PNE SAH 14.9007
30 5H2U 1N1 22.8464
31 6CZ3 FLJ 23.1061
Pocket No.: 2; Query (leader) PDB : 2BWN; Ligand: SIN; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 2bwn.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3AY6 NAI 1.85874
2 3GF4 FAD 2.05128
3 2VJ8 HA2 2.24439
4 4XTX 590 4.07407
5 5UR6 8KM 4.97238
6 1I8T FAD 5.72207
7 1K7U NAG NAG 5.91398
8 2G50 ALA 6.23441
9 3OJI PYV 6.34921
10 4GKV NAD 6.84524
11 1RSD PSB 9.09091
12 1HXD BTN 10.5919
Pocket No.: 3; Query (leader) PDB : 2BWN; Ligand: SIN; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 2bwn.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3ITJ FAD 1.47929
2 3AY6 BGC 1.85874
3 4AG8 AXI 11.0759
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