Receptor
PDB id Resolution Class Description Source Keywords
1T5D 2.21 Å EC: 6.2.1.33 4-CHLOROBENZOYL-COA LIGASE/SYNTHETASE BOUND TO 4-CHLOROBENZO ALCALIGENES SP. AL3007 ADENYLATE-FORMING; COENZYME A; LIGASE; DOMAIN ALTERNATION; CONFORMATIONAL CHANGE LIGASE
Ref.: CRYSTAL STRUCTURE OF 4-CHLOROBENZOATE:COA LIGASE/SY IN THE UNLIGANDED AND ARYL SUBSTRATE-BOUND STATES BIOCHEMISTRY V. 43 8670 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
174 X:998;
Valid;
none;
submit data
156.566 C7 H5 Cl O2 c1cc(...
CA X:999;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CW9 2 Å EC: 6.2.1.33 4-CHLOROBENZOYL-COA LIGASE/SYNTHETASE IN THE THIOESTER-FORMI CONFORMATION, BOUND TO 4-CHLOROPHENACYL-COA ALCALIGENES SP. ADENYLATE-FORMING ENZYMES ACYL-COA LIGASE DOMAIN ALTERNATILIGASE
Ref.: STRUCTURAL CHARACTERIZATION OF A 140 DEGREES DOMAIN IN THE TWO-STEP REACTION CATALYZED BY 4-CHLOROBENZO LIGASE. BIOCHEMISTRY V. 47 8016 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 174; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 174 1 1
2 BE7 0.483871 0.684211
3 6ZX 0.472222 0.789474
4 Z82 0.466667 0.875
5 MBO 0.466667 0.647059
6 1Y6 0.466667 0.875
7 4MA 0.466667 0.625
8 CHB 0.428571 0.681818
9 BEZ 0.413793 0.666667
10 3BZ 0.411765 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CW9; Ligand: 01A; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5M0T AKG 0.03854 0.40097 2.72109
2 2GUC MAN 0.001445 0.46984 4.91803
3 3KXW 1ZZ 0.001042 0.41818 10.1695
4 5EY9 5SV 0.0006374 0.42232 15.0794
5 2Y4N DLL 0.004247 0.40008 18.7643
6 4OXI GAP 0.0005069 0.40758 28.7698
7 2D1S SLU 0.003171 0.40638 31.746
8 5MST FUM 0.0006057 0.41781 31.9444
9 5MSD BEZ 0.0004461 0.40167 32.3413
10 1PG4 PRX 0.000001882 0.55456 39.2857
11 1PG4 COA 0.000001882 0.55456 39.2857
12 1V25 ANP 0.002326 0.41683 41.6667
13 3IES M24 0.004051 0.40727 41.6667
14 3C5E ATP 0.00001261 0.52874 42.4603
15 3O84 HTJ 0.0002064 0.44079 42.6587
16 4D57 ARG AMP 0.0004919 0.44488 43.8492
17 4RLQ 3SK 0.0001159 0.40668 44.246
18 3NYQ MCA 0.0000000101 0.62492 46.1386
19 3NYQ AMP 0.00000001148 0.62492 46.1386
20 5C5H 4YB 0.00008547 0.4593 46.3576
21 5BSR COA 0.0000001954 0.60827 47.619
22 5BSR AMP 0.003115 0.41947 47.619
23 5X8G S0N 0.000000003064 0.67559 49.2784
Pocket No.: 2; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found: 56
This union binding pocket(no: 2) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E1T FAD 0.02613 0.40553 0.992063
2 1RWQ 5AP 0.0125 0.4144 1.5873
3 1R6T TYM 0.02099 0.40369 2.57937
4 5BVE 4VG 0.03694 0.40747 2.77008
5 4EPM AMP 0.0004084 0.42262 3.37302
6 3ABI NAD 0.0108 0.41049 3.56164
7 5KOD AMP 0.00006527 0.47769 3.96825
8 3QOX SAH 0.01023 0.40318 4.92958
9 4BLW SAH 0.01411 0.4012 5.88235
10 2C91 NAP 0.01802 0.40475 6.34921
11 4B2G V1N 0.0002126 0.47674 7.7381
12 5D6J ATP 0.00001408 0.52193 7.93651
13 3GD4 FAD 0.04421 0.40352 8.73016
14 2BP1 NDP 0.01783 0.40497 9.72222
15 3KXW 1ZZ 0.000003361 0.56625 10.1695
16 1GVE NAP 0.02082 0.4007 12.844
17 5HM3 649 0.00001582 0.43128 14.881
18 5EY9 5SV 0.0003334 0.47364 15.0794
19 2Y4O DLL 0.000000004781 0.68725 18.0587
20 2Y4N DLL 0.000002233 0.57848 18.7643
21 2Y4N PAC 0.00001867 0.52155 18.7643
22 4R0M FA5 0.0000002128 0.62079 23.4127
23 4DG8 AMP 0.000005373 0.53037 27.1825
24 4OXI GAP 0.000000004425 0.68244 28.7698
25 3E7W AMP 0.00000003981 0.60962 29.9603
26 2D1S SLU 0.0000000452 0.65854 31.746
27 5MST FUM 0.00000004345 0.647 31.9444
28 5MST AMP 0.00000002078 0.64609 31.9444
29 5MSD AMP 0.000000005937 0.65508 32.3413
30 5MSD BEZ 0.00000001548 0.65508 32.3413
31 4FUT ATP 0.0000001009 0.61915 38.8889
32 4GXQ ATP 0.00000003702 0.58914 38.8889
33 1PG4 PRX 0.000000008502 0.71963 39.2857
34 1PG4 COA 0.000000008502 0.71963 39.2857
35 5OE4 3UK 0.0000003007 0.60113 40.2948
36 1V25 ANP 0.00000001047 0.69677 41.6667
37 3IES M24 0.00000001557 0.68869 41.6667
38 3DHV DAL AMP 0.00000001225 0.66281 41.6667
39 4GR5 APC 0.0000007046 0.59148 42.0635
40 3C5E ATP 0.0000004345 0.6465 42.4603
41 3O84 HTJ 0.00003694 0.51693 42.6587
42 1AMU AMP 0.000000004584 0.65922 42.8571
43 4D57 ARG AMP 0.000000005216 0.71305 43.8492
44 1RY2 AMP 0.000000004527 0.64632 44.246
45 1MDB AMP DBH 0.0000007788 0.57999 44.246
46 4RLQ 3SK 0.000000277 0.44031 44.246
47 5N9X 8QN 0.0000000001084 0.75756 44.8413
48 5N9X ATP 0.000000002092 0.69688 44.8413
49 5IE3 OXD 0.00000004153 0.65793 45.2381
50 5IE3 AMP 0.00000004153 0.65793 45.2381
51 3NYQ AMP 0.0000001449 0.64141 46.1386
52 3NYQ MCA 0.0000001407 0.64 46.1386
53 5C5H 4YB 0.000003825 0.56369 46.3576
54 5BSR AMP 0.000001567 0.60611 47.619
55 5BSR COA 0.000003379 0.60611 47.619
56 5X8G S0N 0.00000000346 0.74497 49.2784
Pocket No.: 3; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3CW9; Ligand: 01A; 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: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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