Receptor
PDB id Resolution Class Description Source Keywords
1VLH 2.2 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE FROM THERMOTOGA MARITIMA AT 2.20 A RESOLUTION THERMOTOGA MARITIMA TM0741 PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE STRUCTURAL GJCSG PROTEIN STRUCTURE INITIATIVE PSI JOINT CENTER FOR SGENOMICS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRA (TM0741) FROM THERMOTOGA MARITIMA AT 2.20 A RESOLUT TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD B:201;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
PNS A:200;
B:200;
C:200;
D:200;
E:200;
F:200;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
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
1VLH 2.2 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE FROM THERMOTOGA MARITIMA AT 2.20 A RESOLUTION THERMOTOGA MARITIMA TM0741 PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE STRUCTURAL GJCSG PROTEIN STRUCTURE INITIATIVE PSI JOINT CENTER FOR SGENOMICS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRA (TM0741) FROM THERMOTOGA MARITIMA AT 2.20 A RESOLUT TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1VLH - PNS C11 H23 N2 O7 P S CC(C)(COP(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1VLH - PNS C11 H23 N2 O7 P S CC(C)(COP(....
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: PNS; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 PNS 1 1
2 4PS 0.783333 1
3 PAZ 0.666667 0.881356
4 H2V 0.656716 0.966667
5 N7E 0.656716 0.904762
6 PSR 0.647059 0.966667
7 PNY 0.631579 0.827586
8 SH3 0.576923 0.791667
9 OPI 0.492537 0.8
10 3B2 0.463158 0.783784
11 168 0.452055 0.786885
12 S2N 0.433333 0.890625
13 COD 0.429907 0.670588
14 PN4 0.426471 0.770492
15 COA 0.419643 0.682353
16 ENW 0.410959 0.786885
17 ENV 0.402778 0.783333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VLH; Ligand: PNS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1vlh.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1VLH; Ligand: PNS; 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: 1vlh.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1VLH; Ligand: PNS; 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: 1vlh.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1VLH; Ligand: PNS; Similar sites found: 47
This union binding pocket(no: 4) in the query (biounit: 1vlh.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JZN BGC GAL 0.008721 0.41694 None
2 3EW2 BTN 0.01066 0.41052 None
3 4Z28 BTN 0.01378 0.40512 None
4 4WG0 CHD 0.02632 0.40021 None
5 3OQJ 3CX 0.003059 0.44709 1.15607
6 1RTF BEN 0.0125 0.41829 1.7341
7 2QES ADE 0.01943 0.41062 1.7341
8 3G6N MET ALA SER 0.0008311 0.47584 2.89017
9 5UGW GSH 0.03173 0.416 2.89017
10 1UUY PPI 0.02181 0.40377 2.99401
11 1SL6 GAL NDG FUC 0.01457 0.40844 3.46821
12 4C01 QY9 0.009365 0.40808 3.46821
13 3NB0 G6P 0.01501 0.40746 3.46821
14 1ZX5 LFR 0.007586 0.43138 4.04624
15 2O1O RIS 0.008849 0.42526 4.04624
16 3O01 DXC 0.008958 0.41756 4.04624
17 2YAJ 4HP 0.007668 0.41321 4.04624
18 5A0U CHT 0.02464 0.40086 4.04624
19 2O5L MNR 0.006332 0.40918 4.57516
20 1G5N UAP SGN IDS SGN 0.01935 0.41813 4.62428
21 4U60 SIA GAL NGA 0.01689 0.41465 4.62428
22 4U60 SIA 0.02031 0.40995 4.62428
23 5HX1 UMP 0.0201 0.40731 5.07246
24 3VU2 CEX 0.01716 0.40892 5.20231
25 3ZKN WZV 0.02295 0.40244 5.20231
26 3CHT 4NB 0.02767 0.40218 5.20231
27 2BHW NEX 0.02846 0.41329 5.78035
28 4N9Z V3L 0.01625 0.41237 5.78035
29 1WUU GLA 0.0232 0.4022 5.78035
30 3K0T BGC 0.01878 0.40831 6.29371
31 1J1R ADE 0.009101 0.42503 6.35838
32 3KO0 TFP 0.01227 0.40788 6.93069
33 4HZO COA 0.01601 0.41046 6.93642
34 3KP6 SAL 0.005303 0.44161 7.28477
35 3GUZ PAF 0.0224 0.40376 7.51445
36 5OCA 9QZ 0.02756 0.42015 7.93651
37 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.02028 0.40095 8.09249
38 3BMN AX3 0.01329 0.40066 8.09249
39 2XOC ADP 0.0003204 0.53214 10.9827
40 2XOC ADE 0.009825 0.43425 10.9827
41 1ECM TSA 0.01381 0.40927 11.9266
42 1D6Z HY1 0.01609 0.40984 13.2948
43 4P8O 883 0.02005 0.40119 13.2948
44 3HQ9 OXL 0.01026 0.42362 13.8728
45 3I7V ATP 0.01253 0.40828 14.9254
46 1BRW URA 0.02774 0.40038 15.6069
47 5JU6 BGC 0.01413 0.40877 16.185
Pocket No.: 5; Query (leader) PDB : 1VLH; Ligand: PNS; 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: 1vlh.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1VLH; Ligand: PNS; 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: 1vlh.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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