Receptor
PDB id Resolution Class Description Source Keywords
3ND7 2.4 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE ENTEROCOCCUS FAECALIS IN THE LIGAND-UNBOUND STATE AND IN COA TP AND PANTETHEINE ENTEROCOCCUS FAECALIS PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE PPAT COENZYME A BIOPATHWAY TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRA FROM ENTEROCOCCUS FAECALIS IN THE LIGAND-UNBOUND ST IN COMPLEX WITH ATP AND PANTETHEINE MOL.CELLS V. 32 431 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PNY A:501;
B:502;
C:503;
D:504;
E:505;
F:506;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
278.368 C11 H22 N2 O4 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ND6 2.3 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE COMPLEX WITH ATP FROM ENTEROCOCCUS FAECALIS ENTEROCOCCUS FAECALIS PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE PPAT COENZYME A BIOPATHWAY TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRA FROM ENTEROCOCCUS FAECALIS IN THE LIGAND-UNBOUND ST IN COMPLEX WITH ATP AND PANTETHEINE MOL.CELLS V. 32 431 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 3ND7 - PNY C11 H22 N2 O4 S CC(C)(CO)[....
2 3ND6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
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 3ND7 - PNY C11 H22 N2 O4 S CC(C)(CO)[....
2 3ND6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ND7 - PNY C11 H22 N2 O4 S CC(C)(CO)[....
2 3ND6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
6 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
7 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
8 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
9 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
10 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
11 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
12 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
13 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
14 3K9W - ADE C5 H5 N5 c1[nH]c2c(....
15 3PXU - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
16 1O6B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
18 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 1B6T - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
20 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
21 4NAU - 2W3 C25 H26 Cl2 N6 O4 CCc1cc(nc(....
22 4NAH - 2VJ C24 H25 Cl2 N5 O3 S CCc1cc(nc(....
23 3F3M - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
24 4NAT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 4RUK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
26 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
27 3X1M Ki = 6.5 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
28 1VLH - PNS C11 H23 N2 O7 P S CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PNY; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PNY 1 1
2 PN4 0.660377 0.921569
3 PNS 0.631579 0.827586
4 ENV 0.614035 0.94
5 PCO 0.611111 0.9
6 PAU 0.604167 0.857143
7 ENW 0.59322 0.903846
8 4PS 0.580645 0.827586
9 SH2 0.521739 0.758065
10 OPI 0.516667 0.921569
11 0JR 0.515152 0.836364
12 168 0.447761 0.903846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ND6; Ligand: ATP; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 3nd6.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Y7I ARG 0.02599 0.40834 None
2 2VWA PTY 0.02368 0.40664 None
3 3G6N MET ALA SER 0.002622 0.46973 1.75439
4 2D24 XYS XYS 0.02288 0.42378 2.33918
5 2CYB TYR 0.01562 0.43172 3.50877
6 3ZKI WZV 0.01652 0.4043 3.50877
7 5JOG 6LT 0.003828 0.45083 4.09357
8 3HL4 CDC 0.001118 0.45059 4.09357
9 2CYC TYR 0.01707 0.42866 4.09357
10 5DCH 1YO 0.04291 0.4048 4.09357
11 1M2Z BOG 0.012 0.41627 4.67836
12 4HY1 19X 0.03309 0.40665 4.67836
13 1PFY MSP 0.003431 0.41604 4.71869
14 1V47 ADX 0.003643 0.42767 5.26316
15 4MAF ADX 0.006445 0.4234 5.26316
16 1UY4 XYP XYP XYP XYP 0.02071 0.42316 5.26316
17 2O1O RIS 0.03195 0.41211 5.26316
18 1RL4 BRR 0.03485 0.4094 5.26316
19 1G5N UAP SGN IDS SGN 0.04064 0.40915 5.26316
20 3C8Z 5CA 0.01095 0.40628 5.84795
21 5OCA 9QZ 0.0003984 0.50285 6.34921
22 3R9V DXC 0.04483 0.40431 6.43275
23 3COW 52H 0.0001626 0.40209 7.30897
24 2H29 DND 0.00003903 0.46927 7.60234
25 2QTR NXX 0.00003593 0.4605 7.60234
26 4P8O 883 0.04398 0.4001 7.60234
27 1KQN NAD 0.000009767 0.4914 8.18713
28 3VV5 SLZ 0.01145 0.42659 9.35672
29 3W68 PBU 0.027 0.41842 9.35672
30 5W3X ACO 0.04002 0.40603 9.94152
31 5LLT DND 0.000008605 0.49733 10.5263
32 3KP6 SAL 0.006302 0.44006 11.2583
33 2X3F APC 0.0008033 0.43245 12.8655
34 1F9A ATP 0.00003468 0.5179 18.4524
35 1YUM NCN 0.000004713 0.45503 20.4678
36 3AFH GSU 0.01481 0.40652 26.3158
37 1N1D C2G 0.0008145 0.4419 27.1318
38 1K4M NAD 0.00003884 0.48814 46.7836
Pocket No.: 2; Query (leader) PDB : 3ND6; Ligand: ATP; 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: 3nd6.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3ND6; Ligand: ATP; 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: 3nd6.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3ND6; Ligand: ATP; 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: 3nd6.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3ND6; Ligand: ATP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3nd6.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3ND6; Ligand: ATP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3nd6.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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