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Receptor
PDB id Resolution Class Description Source Keywords
3DX5 2.12 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE PROBABLE 3-DHS DEHYDRATASE ASBF INV THE PETROBACTIN SYNTHESIS FROM BACILLUS ANTHRACIS BACILLUS ANTHRACIS BETA-ALPHA BARREL PETROBACTIN SYNTHESIS ASB LOCUS STRUCTUGENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE MIDWEST CENTSTRUCTURAL GENOMICS MCSG UNKNOWN FUNCTION LYASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF ASBF: ORIGIN STEALTH 3,4-DIHYDROXYBENZOIC ACID SUBUNIT FOR PETRO BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 105 17133 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:288;
Invalid;
none;
submit data
35.453 Cl [Cl-]
DHB A:289;
Valid;
none;
submit data
154.12 C7 H6 O4 c1cc(...
GOL A:291;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN A:287;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
TRS A:290;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DX5 2.12 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE PROBABLE 3-DHS DEHYDRATASE ASBF INV THE PETROBACTIN SYNTHESIS FROM BACILLUS ANTHRACIS BACILLUS ANTHRACIS BETA-ALPHA BARREL PETROBACTIN SYNTHESIS ASB LOCUS STRUCTUGENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE MIDWEST CENTSTRUCTURAL GENOMICS MCSG UNKNOWN FUNCTION LYASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF ASBF: ORIGIN STEALTH 3,4-DIHYDROXYBENZOIC ACID SUBUNIT FOR PETRO BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 105 17133 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3DX5 - DHB C7 H6 O4 c1cc(c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3DX5 - DHB C7 H6 O4 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3DX5 - DHB C7 H6 O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DHB; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 DHB 1 1
2 IHB 0.514286 0.72
3 FHB 0.514286 0.72
4 4A3 0.514286 0.655172
5 CHB 0.514286 0.72
6 CUQ 0.45 0.826087
7 3HB 0.428571 0.761905
8 GDE 0.424242 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DX5; Ligand: DHB; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 3dx5.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3UXL CFI 1.04895
2 2GYI HYA 1.74825
3 2I56 RNS 2.44755
4 2ZKJ ADP 2.44755
5 4DEC UDP 2.44755
6 4DEC 3PG 2.44755
7 5O9X G16 2.44755
8 4XQC 13D 3.14685
9 4ZLU ADP 3.14685
10 4ZLU 4PW 3.14685
11 4EAY CS2 3.14685
12 3JRS A8S 3.36538
13 4RNV HBA 3.84615
14 3GNE FLC 4.36508
15 1C1L GAL BGC 4.37956
16 1LBF 137 4.45344
17 3M3E GAL A2G NPO 4.96894
18 4MPO AMP 5.22876
19 2Z6J FMN 5.24476
20 3ECN IBM 6.99301
21 5NH6 XYL 7.34266
22 1XIM XYL 7.69231
23 2P1E LAC 7.69231
24 2ZCQ B65 8.04196
25 4WVO 3UZ 8.28729
26 2HK1 FUD 8.74126
27 3VNM SDD 9.09091
28 5OPJ AHR 11.1888
29 1XLI GLT 11.5385
30 5X1M THG 12.2378
31 5X1M DHB 12.2378
32 2QUN FUD 13.2867
33 1DE6 RNS 16.7832
34 2ED4 NAD 19.4631
Pocket No.: 2; Query (leader) PDB : 3DX5; Ligand: DHB; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3dx5.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1KW6 BPY 2.7972
2 5UR6 8KM 8.28729
3 3VQ2 LP4 LP5 MYR DAO 9.02778
Pocket No.: 3; Query (leader) PDB : 3DX5; Ligand: DHB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3dx5.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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