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Receptor
PDB id Resolution Class Description Source Keywords
3K9W 1.6 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE BURKHOLDERIA PSEUDOMALLEI WITH HYDROLYZED 3'-DEPHOSPHO COEN BURKHOLDERIA PSEUDOMALLEI NIAID SSGCID SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTDISEASE COENZYME A COA BIOSYNTHESIS HYDROLYSIS ATP-BINCOENZYME A BIOSYNTHESIS NUCLEOTIDE-BINDING NUCLEOTIDYLTRATRANSFERASE
Ref.: STRUCTURES OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERAS BURKHOLDERIA PSEUDOMALLEI. ACTA CRYSTALLOGR.,SECT.F V. 67 1032 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4PS A:167;
Valid;
none;
submit data
438.328 C11 H24 N2 O10 P2 S CC(C)...
ACT A:170;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
ADE A:168;
Valid;
none;
submit data
135.127 C5 H5 N5 c1[nH...
PG4 A:169;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
SO4 A:171;
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
3K9W 1.6 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE BURKHOLDERIA PSEUDOMALLEI WITH HYDROLYZED 3'-DEPHOSPHO COEN BURKHOLDERIA PSEUDOMALLEI NIAID SSGCID SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTDISEASE COENZYME A COA BIOSYNTHESIS HYDROLYSIS ATP-BINCOENZYME A BIOSYNTHESIS NUCLEOTIDE-BINDING NUCLEOTIDYLTRATRANSFERASE
Ref.: STRUCTURES OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERAS BURKHOLDERIA PSEUDOMALLEI. ACTA CRYSTALLOGR.,SECT.F V. 67 1032 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3K9W - ADE C5 H5 N5 c1[nH]c2c(....
2 3PXU - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3K9W - ADE C5 H5 N5 c1[nH]c2c(....
2 3PXU - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6CHO ic50 = 167 nM F14 C21 H21 N5 O3 CC1=Nc2nc(....
2 6CHL Kd = 9 nM EXJ C15 H13 Cl N6 O CC1=Nc2nc(....
3 6CCN ic50 = 0.051 uM EXS C15 H21 N3 O4 CC(C)(CO)[....
4 6CCM ic50 = 5.6 uM EXP C13 H12 Br N5 O CC1=Nc2nc(....
5 6CHN Kd = 11 nM F1D C22 H25 N7 O4 CC1=Nc2nc(....
6 6B7C Kd = 7.2 uM CWP C13 H16 N6 Cc1ccc2c(n....
7 6B7A Kd = 32 uM CWM C8 H8 N2 O Cc1[nH]c2c....
8 6CCL ic50 = 273 uM EXG C13 H11 N3 c1ccc(cc1)....
9 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
10 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 6CCK ic50 = 0.037 uM EXJ C15 H13 Cl N6 O CC1=Nc2nc(....
12 1B6T - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
13 6CHQ ic50 = 4.4 uM F0V C20 H19 Cl N5 Cc1ccc(cc1....
14 6CCQ ic50 = 0.25 uM EX7 C15 H13 Cl N2 O c1cc(cc(c1....
15 6CHP Kd = 0.075 nM F0Y C24 H28 N6 O2 Cc1ccc2c(n....
16 6CCS ic50 = 230 uM EXD C8 H5 F3 N2 O c1cc2c(c(c....
17 6CKW Kd = 0.83 nM F6D C24 H25 Cl N8 O Cc1cc(n2c(....
18 6B7D ic50 = 546 uM CWG C13 H13 Cl N2 O Cc1c(c(nnc....
19 6CCO ic50 = 0.051 uM EXV C19 H18 N2 O3 c1cc(cc(c1....
20 6B7B Kd = 1280 uM CWJ C10 H11 N O Cc1cc2cc(c....
21 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
22 6CHM ic50 = 199 uM F1V C16 H22 N2 O2 CC(C)(C)C(....
23 6B7E ic50 = 320.6 uM CWA C15 H14 F2 N2 O2 CC1([C@@H]....
24 3ND7 - PNY C11 H22 N2 O4 S CC(C)(CO)[....
25 3ND6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
28 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
29 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
30 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
31 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
32 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
33 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
34 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
35 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
36 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
37 3K9W - ADE C5 H5 N5 c1[nH]c2c(....
38 3PXU - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
39 1O6B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 4NAU - 2W3 C25 H26 Cl2 N6 O4 CCc1cc(nc(....
41 4NAH - 2VJ C24 H25 Cl2 N5 O3 S CCc1cc(nc(....
42 3F3M - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
43 4NAT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 4RUK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
45 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
46 3X1M Ki = 6.5 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
47 1VLH - PNS C11 H23 N2 O7 P S CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4PS; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 4PS 1 1
2 PNS 0.783333 1
3 PNY 0.580645 0.827586
4 H2V 0.526316 0.966667
5 N7E 0.526316 0.904762
6 PSR 0.519481 0.966667
7 PAZ 0.515152 0.881356
8 COD 0.490566 0.670588
9 SH3 0.488372 0.791667
10 COA 0.477477 0.682353
11 AFY 0.465116 0.865672
12 OPI 0.458333 0.8
13 S2N 0.456522 0.890625
14 168 0.423077 0.786885
15 COS 0.403361 0.666667
16 0T1 0.401709 0.662791
Ligand no: 2; Ligand: ADE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ADE 1 1
2 PM6 0.5 0.742857
3 ES4 0.463415 0.685714
4 6AP 0.428571 0.9375
5 XQG 0.422222 0.648649
6 M02 0.411765 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K9W; Ligand: 4PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K9W; Ligand: 4PS; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4K30 NLG None
2 2XRH NIO 2
3 2X68 CTE 2.6738
4 1YUM NCN 4.13223
5 3O01 DXC 4.27807
6 2B6N ALA PRO THR 4.27807
7 5Y0T TAT 4.27807
8 5N5U AMP 4.81283
9 6A0S NDP 5.34759
10 1V47 ADX 5.88235
11 4LHD GLY 6.41711
12 5Y0N ATP 6.41711
13 4RDL FUC GAL NDG FUC 6.41711
14 3PMD 11A 6.53595
15 5N26 CPT 6.59341
16 3COW 52H 6.95187
17 1ZNY GDP 6.95187
18 2X3F APC 6.95187
19 5ZDK ATP 7.48663
20 2H29 DND 8.02139
21 5Y0Q APC 8.02139
22 3B6H MXD 8.55615
23 3EYK EYK 8.72093
24 5LWY OLB 10.084
25 3GUZ PAF 10.1604
26 3ZPG 5GP 12.2995
27 3HL4 CDC 13.369
28 1K4M NAD 14.4385
29 5N1X 8HH 16.1017
30 1KQN NAD 19.2513
31 1N1D C2G 19.3798
32 5Z84 CHD 21.1009
33 5W97 CHD 21.1009
34 5ZCO CHD 21.1009
35 5X3D 7XL 21.875
36 5LLT DND 23.4742
37 1F9A ATP 23.8095
38 2QTR NXX 26.738
Pocket No.: 3; Query (leader) PDB : 3K9W; Ligand: 4PS; 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: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K9W; Ligand: 4PS; 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: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3K9W; Ligand: 4PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3K9W; Ligand: 4PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3K9W; Ligand: ADE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3K9W; Ligand: ADE; Similar sites found with APoc: 38
This union binding pocket(no: 8) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4K30 NLG None
2 2XRH NIO 2
3 2X68 CTE 2.6738
4 1YUM NCN 4.13223
5 3O01 DXC 4.27807
6 2B6N ALA PRO THR 4.27807
7 5Y0T TAT 4.27807
8 5N5U AMP 4.81283
9 6A0S NDP 5.34759
10 1V47 ADX 5.88235
11 4LHD GLY 6.41711
12 5Y0N ATP 6.41711
13 4RDL FUC GAL NDG FUC 6.41711
14 3PMD 11A 6.53595
15 5N26 CPT 6.59341
16 3COW 52H 6.95187
17 1ZNY GDP 6.95187
18 2X3F APC 6.95187
19 5ZDK ATP 7.48663
20 2H29 DND 8.02139
21 5Y0Q APC 8.02139
22 3B6H MXD 8.55615
23 3EYK EYK 8.72093
24 5LWY OLB 10.084
25 3GUZ PAF 10.1604
26 3ZPG 5GP 12.2995
27 3HL4 CDC 13.369
28 1K4M NAD 14.4385
29 5N1X 8HH 16.1017
30 1KQN NAD 19.2513
31 1N1D C2G 19.3798
32 5Z84 CHD 21.1009
33 5W97 CHD 21.1009
34 5ZCO CHD 21.1009
35 5X3D 7XL 21.875
36 5LLT DND 23.4742
37 1F9A ATP 23.8095
38 2QTR NXX 26.738
Pocket No.: 9; Query (leader) PDB : 3K9W; Ligand: ADE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3K9W; Ligand: ADE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3K9W; Ligand: ADE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3K9W; Ligand: ADE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3k9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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