-->
Receptor
PDB id Resolution Class Description Source Keywords
3NBK 1.58 Å EC: 2.7.7.3 PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE FROM MYCOBACTERIUM TU IN COMPLEX WITH 4'-PHOSPHOPANTETHEINE MYCOBACTERIUM TUBERCULOSIS PPAT PHP PANTETHEINE TUBERCULOSIS PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE TRANSFERASE
Ref.: KINETIC, THERMODYNAMIC, AND STRUCTURAL INSIGHT INTO MECHANISM OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE MYCOBACTERIUM TUBERCULOSIS. J.MOL.BIOL. V. 404 202 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:162;
C:162;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
PNS A:200;
B:200;
C:200;
D:200;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
358.348 C11 H23 N2 O7 P S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NBK 1.58 Å EC: 2.7.7.3 PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE FROM MYCOBACTERIUM TU IN COMPLEX WITH 4'-PHOSPHOPANTETHEINE MYCOBACTERIUM TUBERCULOSIS PPAT PHP PANTETHEINE TUBERCULOSIS PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE TRANSFERASE
Ref.: KINETIC, THERMODYNAMIC, AND STRUCTURAL INSIGHT INTO MECHANISM OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE MYCOBACTERIUM TUBERCULOSIS. J.MOL.BIOL. V. 404 202 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
3 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
4 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
5 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
6 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
7 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
8 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
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: PNS; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 PNS 1 1
2 4PS 0.783333 1
3 PAZ 0.666667 0.881356
4 N7E 0.656716 0.904762
5 H2V 0.656716 0.966667
6 PSR 0.647059 0.966667
7 PNY 0.631579 0.827586
8 SH3 0.576923 0.791667
9 AFY 0.571429 0.865672
10 OPI 0.492537 0.8
11 3B2 0.463158 0.783784
12 168 0.452055 0.786885
13 S2N 0.433333 0.890625
14 COD 0.429907 0.670588
15 PN4 0.426471 0.770492
16 COA 0.419643 0.682353
17 ENW 0.410959 0.786885
18 ENV 0.402778 0.783333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NBK; Ligand: PNS; Similar sites found with APoc: 37
This union binding pocket(no: 1) in the query (biounit: 3nbk.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5NNT DPV None
3 1UUY PPI None
4 3KO0 TFP None
5 1RL4 BL5 1.12994
6 5UGW GSH 4
7 1R6N 434 4.51977
8 3HL4 CDC 4.51977
9 4I90 CHT 4.51977
10 3AQT RCO 5.64972
11 3EYK EYK 6.77966
12 5OCA 9QZ 6.77966
13 5C9J DAO 7.34463
14 1M48 FRG 7.5188
15 4RJD TFP 7.57576
16 5LLT DND 8.4507
17 1M2Z BOG 8.47458
18 3N7S 3N7 9.375
19 3O01 DXC 10.1695
20 5LX9 OLB 10.1695
21 5LWY OLB 10.1695
22 2VWA PTY 10.8911
23 2YFB SIN 11.8644
24 6CB2 OLC 12.4294
25 2Y69 CHD 13.5135
26 5Z84 CHD 13.6986
27 5ZCO CHD 13.6986
28 5W97 CHD 13.6986
29 4OGQ 7PH 13.7931
30 4OGQ 2WD 13.7931
31 2H29 DND 14.1243
32 5W7B MYR 15.2542
33 1N1D C2G 15.5039
34 1KQN NAD 19.774
35 5C1M OLC 22.4
36 5M36 9SZ 26.3158
37 2QTR NXX 27.5132
Pocket No.: 2; Query (leader) PDB : 3NBK; Ligand: PNS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3nbk.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3NBK; Ligand: PNS; 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: 3nbk.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3NBK; Ligand: PNS; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 3nbk.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2BHW NEX 3.9548
Pocket No.: 5; Query (leader) PDB : 3NBK; Ligand: PNS; 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: 3nbk.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3NBK; Ligand: PNS; 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: 3nbk.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3NBK; Ligand: PNS; Similar sites found with APoc: 22
This union binding pocket(no: 7) in the query (biounit: 3nbk.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5XJ7 87O 2.82486
3 3WQM B29 3.38983
4 4K10 NI9 3.9548
5 4DE3 DN8 4.51977
6 1WTC ACP 4.51977
7 1DTL BEP 4.96894
8 2VVM PRO 5.08475
9 5TDF ADE 6.77966
10 5JOG 6LT 6.77966
11 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.34463
12 5N26 CPT 7.34463
13 5MZI FYK 7.9096
14 5ZZA LAB 8.47458
15 4B1X LAB 9.03955
16 5IUY BOG 9.60452
17 1SJD NPG 9.60452
18 3TD3 GLY 9.7561
19 5DCH 1YO 11.2994
20 4XWM CBI 11.8644
21 2BCG GER 12.4294
22 5U98 1KX 15.8192
Pocket No.: 8; Query (leader) PDB : 3NBK; Ligand: PNS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3nbk.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3NBK; Ligand: PNS; 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: 3nbk.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3NBK; Ligand: PNS; Similar sites found with APoc: 6
This union binding pocket(no: 10) in the query (biounit: 3nbk.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 4MIB 28M 2.25989
3 3G6N MET ALA SER 2.82486
4 2R0H CTO 4.87805
5 6GKV F2W 10.7345
6 3TDC 0EU 11.8644
Pocket No.: 11; Query (leader) PDB : 3NBK; Ligand: PNS; 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: 3nbk.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3NBK; Ligand: PNS; 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: 3nbk.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback