Receptor
PDB id Resolution Class Description Source Keywords
3O84 2.1 Å EC: 6.2.1.- STRUCTURE OF BASE N-TERMINAL DOMAIN FROM ACINETOBACTER BAUMA TO 6-PHENYL-1-(PYRIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIC ARBOXYLIC ACID. ACINETOBACTER BAUMANNII LIGASE ADENYLATION OF 23-DIHYDROXYBENZOATE AND TRANSFER TOPANTETHEINE COFACTOR OF BASF NON-RIBOSOMAL PEPTIDE SYNTHET(NRPS)
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF BISU INHIBITORS OF BASE, THE SELF-STANDING NONRIBOSOMAL SYNTHETASE ADENYLATE-FORMING ENZYME OF ACINETOBACTI SYNTHESIS. BIOCHEMISTRY V. 49 9292 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:543;
A:544;
A:545;
B:543;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
HTJ A:995;
B:995;
 Valid;
Valid;
 none;
none;
 Kd = 0.099 uM
330.34 C19 H14 N4 O2 c1ccc...
MPD A:546;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
MRD B:544;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@H...
PGE B:545;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O84 2.1 Å EC: 6.2.1.- STRUCTURE OF BASE N-TERMINAL DOMAIN FROM ACINETOBACTER BAUMA TO 6-PHENYL-1-(PYRIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIC ARBOXYLIC ACID. ACINETOBACTER BAUMANNII LIGASE ADENYLATION OF 23-DIHYDROXYBENZOATE AND TRANSFER TOPANTETHEINE COFACTOR OF BASF NON-RIBOSOMAL PEPTIDE SYNTHET(NRPS)
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF BISU INHIBITORS OF BASE, THE SELF-STANDING NONRIBOSOMAL SYNTHETASE ADENYLATE-FORMING ENZYME OF ACINETOBACTI SYNTHESIS. BIOCHEMISTRY V. 49 9292 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3O84 Kd = 0.099 uM HTJ C19 H14 N4 O2 c1ccc(cc1)....
2 3O83 - IXN C31 H43 N9 O8 S CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3O84 Kd = 0.099 uM HTJ C19 H14 N4 O2 c1ccc(cc1)....
2 3O83 - IXN C31 H43 N9 O8 S CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3O84 Kd = 0.099 uM HTJ C19 H14 N4 O2 c1ccc(cc1)....
2 3O83 - IXN C31 H43 N9 O8 S CCCCCCCCCC....
3 1MDB - AMP DBH n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HTJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HTJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O84; Ligand: HTJ; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 3o84.bio3) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EPM AMP 0.0006797 0.43948 1.83824
2 4B2G V1N 0.0002396 0.43875 2.02206
3 2GMP NAG MAN 0.0316 0.40696 2.38095
4 3TY3 GGG 0.03216 0.40766 3.27869
5 2WMC MGP 0.01823 0.42469 3.37079
6 2V8W MGO 0.01684 0.41886 3.68664
7 2W97 MGO 0.01668 0.4147 3.68664
8 3EXS 5RP 0.02349 0.40317 4.0724
9 1EJ4 M7G 0.02185 0.41218 4.21053
10 5KOD AMP 0.0001659 0.41338 9.19118
11 4DS0 A2G GAL NAG FUC 0.01324 0.42549 9.20245
12 4NAE 1GP 0.007112 0.44261 9.33333
13 1PTR PRB 0.02071 0.41539 10
14 5D6J ATP 0.00004573 0.45051 10.8108
15 3CYQ AMU 0.03746 0.40472 12.3188
16 5BXV MGP 0.001972 0.48054 13.6364
17 2Y4O DLL 0.000008212 0.49836 15.1242
18 2Y4N DLL 0.00000688 0.51738 19.6796
19 2Y4N PAC 0.00004709 0.45932 19.6796
20 5OE4 3UK 0.000008716 0.52761 26.7813
21 5MST FUM 0.00002498 0.48423 26.8382
22 5MST AMP 0.00001007 0.47105 26.8382
23 5MSD BEZ 0.000007717 0.4819 27.2059
24 5MSD AMP 0.000004609 0.47023 27.2059
25 3E7W AMP 0.00006149 0.42651 29.1585
26 3DHV DAL AMP 0.00002223 0.47145 29.4922
27 4R0M FA5 0.00001089 0.5055 30.1471
28 3KXW 1ZZ 0.000001589 0.53869 33.6397
29 1RY2 AMP 0.00002148 0.4457 38.2353
30 4GR5 APC 0.000008509 0.55921 39.3382
31 2D1S SLU 0.0000009694 0.55356 39.3382
32 3IES M24 0.00000132 0.55563 39.5221
33 5N9X ATP 0.000004978 0.49435 39.6975
34 5N9X 8QN 0.000008227 0.49256 39.6975
35 5C5H 4YB 0.000006946 0.51325 39.7351
36 1AMU AMP 0.00001094 0.45899 40.4412
37 4OXI GAP 0.0000067 0.49059 40.8088
38 1PG4 COA 0.00002583 0.40269 40.8088
39 1PG4 PRX 0.00002583 0.40269 40.8088
40 4RLQ 3SK 0.000005074 0.43575 40.8478
41 3C5E ATP 0.00003203 0.52006 41.1765
42 1V25 ANP 0.00001045 0.45614 41.5896
43 5BSR COA 0.0000001267 0.62782 41.6974
44 5BSR AMP 0.000001011 0.57171 41.6974
45 3NYQ AMP 0.000001606 0.55036 41.7822
46 3NYQ MCA 0.000001586 0.54877 41.7822
47 4D57 ARG AMP 0.000002093 0.54912 42.4632
48 3CW9 AMP 0.00003694 0.51693 42.6587
49 3CW9 01A 0.0002064 0.44079 42.6587
50 5IE3 OXD 0.00001052 0.50998 45.5253
51 5IE3 AMP 0.00001052 0.50998 45.5253
52 5X8G S0N 0.000006472 0.54669 45.9794
Pocket No.: 2; Query (leader) PDB : 3O84; Ligand: HTJ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3o84.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3O84; Ligand: HTJ; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 3o84.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BGV GLU 0.017 0.41806 3.11804
2 2ZL4 ALA ALA ALA ALA 0.03078 0.40637 5.10204
3 5J6Y BGC 0.04284 0.40253 7.97872
4 5J6Y GLC 0.04284 0.40253 7.97872
Pocket No.: 4; Query (leader) PDB : 3O84; Ligand: HTJ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3o84.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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