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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 2 3-DIHYDROXYBENZOATE AND TRANSFER TPANTETHEINE 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 2 3-DIHYDROXYBENZOATE AND TRANSFER TPANTETHEINE 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 (9)
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 5WM2 - SAL C7 H6 O3 c1ccc(c(c1....
4 5WM3 - B5V C17 H18 N5 O9 P c1ccc(c(c1....
5 5WM7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 5WM6 - OOB C17 H18 N5 O8 P c1ccc(cc1)....
7 5WM5 - B5Y C18 H20 N5 O9 P Cc1ccc(c(c....
8 5WM4 - B5M C18 H20 N5 O9 P Cc1cccc(c1....
9 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 with APoc: 102
This union binding pocket(no: 1) in the query (biounit: 3o84.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1ON3 DXX 1.33843
2 6F5W KG1 1.62602
3 4EPM AMP 1.83824
4 4NOS H2B 1.87354
5 4B2G V1N 2.02206
6 6EGU 43Y 2.02206
7 4QHP 32R 2.02206
8 2GMP NAG MAN 2.38095
9 2REG CHT 2.68456
10 1WDI CIT 2.89855
11 3UDG TMP 2.99003
12 1H3F TYE 3.00926
13 2XQ0 BES 3.125
14 3TY3 GGG 3.27869
15 2WMC MGP 3.37079
16 2V8W MGO 3.68664
17 2W97 MGO 3.68664
18 4BGB ADP 3.69231
19 6FBZ MGP 3.7037
20 4RF7 ARG 4.04412
21 3BPX SAL 4.05405
22 3EXS 5RP 4.0724
23 3RKR NAP 4.19847
24 4Z7X 3CX 4.20168
25 1EJH M7G 4.21053
26 1EJ4 M7G 4.21053
27 1L8B MGP 4.21053
28 5FUI APY 4.54545
29 1GPM AMP 4.57143
30 1TRD PGH 4.8
31 1SW0 PGA 4.83871
32 1Y4Z PCI 4.96324
33 2MJP ANP 5.18135
34 3OVR 5SP 5.26316
35 2W5P CL8 5.36913
36 6EK3 OUL 5.42986
37 5Z21 OXM 5.58659
38 5N26 CPT 6.04396
39 3G5N PB2 6.09244
40 3R75 PYR 6.25
41 1YQT ADP 6.3197
42 4MO4 ACP 6.73854
43 5TCI MLI 6.88406
44 6CAM BGC 7.06215
45 3IWD M2T 7.35294
46 5ABX MGP 7.36842
47 5NXX 3Q7 7.46269
48 3QDY CBS 7.69231
49 1H74 ILE 7.77027
50 5KOD AMP 9.19118
51 4DS0 A2G GAL NAG FUC 9.20245
52 4NAE 1GP 9.33333
53 3GD8 GOL 9.41704
54 1PTR PRB 10
55 5D6J ATP 10.8108
56 3M94 M7M 11.6402
57 5T46 MGP 12.1212
58 3CYQ AMU 12.3188
59 1VKF CIT 12.766
60 5BXV MGP 13.6364
61 2Y4O DLL 15.1242
62 5T48 MGP 15.2174
63 4UEC MGT 15.2174
64 5ABU GTG 15.2174
65 3KP6 SAL 15.2318
66 3N7S 3N7 18.75
67 5OE4 3UK 26.7813
68 5MST FUM 26.8382
69 5MST AMP 26.8382
70 5MSD BEZ 27.2059
71 5MSD AMP 27.2059
72 3E7W AMP 29.1585
73 3DHV DAL AMP 29.4922
74 4R0M FA5 30.1471
75 2V7B BEZ 30.2457
76 3KXW 1ZZ 33.6397
77 1RY2 AMP 38.2353
78 4GR5 APC 39.3382
79 2D1S SLU 39.3382
80 3IES M24 39.5221
81 5N9X ATP 39.6975
82 5N9X 8QN 39.6975
83 5N9X THR 39.6975
84 5C5H 4YB 39.7351
85 1AMU AMP 40.4412
86 4OXI GAP 40.8088
87 1PG4 COA 40.8088
88 1PG4 PRX 40.8088
89 4RLQ 3SK 40.8478
90 5N81 8Q2 40.9836
91 3C5E ATP 41.1765
92 1V25 ANP 41.5896
93 5BSR COA 41.6974
94 5BSR AMP 41.6974
95 3NYQ AMP 41.7822
96 3NYQ MCA 41.7822
97 4D57 ARG AMP 42.4632
98 3CW9 01A 42.6587
99 3CW9 AMP 42.6587
100 5IE3 AMP 45.5253
101 5IE3 OXD 45.5253
102 5X8G S0N 45.9794
Pocket No.: 2; Query (leader) PDB : 3O84; Ligand: HTJ; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 3o84.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5KJW 53C 1.87354
2 5HJQ I3P 2.39362
3 5LNW HG3 2.53165
4 5JIB OIA 2.96736
5 4WOH 4NP 3.01205
6 5D63 FUC GLA GLA 3.07167
7 1BGV GLU 3.11804
8 5VLQ ANP 3.30882
9 2FLI DX5 3.63636
10 2ZL4 ALA ALA ALA ALA 5.10204
11 2FN1 PYR 6.17849
12 2Y7I ARG 6.9869
13 3QDV NDG 7.69231
14 3QDX CBS 7.69231
15 5J6Y BGC 7.97872
16 5J6Y GLC 7.97872
17 2BVE PH5 10.084
18 5BWD FUM 11.6667
19 3QX9 ATP 17.3913
20 5NNT DPV 18.9189
Pocket No.: 3; Query (leader) PDB : 3O84; Ligand: HTJ; 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: 3o84.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3O84; Ligand: HTJ; Similar sites found with APoc: 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 Sequence Similarity
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