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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 (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 : 1VLH; Ligand: PNS; Similar sites found with APoc: 79
This union binding pocket(no: 1) in the query (biounit: 1vlh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1JZN BGC GAL None
2 1FAO 4IP None
3 1BCJ NGA None
4 3OQJ 3CX 1.15607
5 1RTF BEN 1.7341
6 2QES ADE 1.7341
7 4EU7 CIT 1.7341
8 4EU7 COA 1.7341
9 2GBB CIT 1.92308
10 5UGW GSH 2.89017
11 5NV9 SLB 2.89017
12 1FIW PBZ 2.89017
13 3G6N MET ALA SER 2.89017
14 4WOP CTP 3.11111
15 1RL4 BL5 3.46821
16 1SL6 GAL NDG FUC 3.46821
17 3NB0 G6P 3.46821
18 1PMO PLR 3.46821
19 3RI1 3RH 3.46821
20 5MTE BB2 3.64964
21 1ZX5 LFR 4.04624
22 2O1O RIS 4.04624
23 3O01 DXC 4.04624
24 6BMN PAP 4.04624
25 2YAJ 4HP 4.04624
26 5KK4 44E 4.16667
27 5XK9 DMA 4.31034
28 5XK9 GST 4.31034
29 2O5L MNR 4.57516
30 4U60 SIA GAL NGA 4.62428
31 4WZ8 3W7 4.62428
32 4U60 SIA 4.62428
33 4N14 WR7 4.62428
34 1PDZ PGA 4.62428
35 5HX1 UMP 5.07246
36 1TO9 HMH 5.20231
37 3G5K BB2 5.20231
38 5GZZ JAA 5.20231
39 5HCY 60D 5.20231
40 5H41 IFM 5.20231
41 5C79 PBU 5.33333
42 2BHW NEX 5.78035
43 5LWY OLB 5.78035
44 3ICT FAD 5.78035
45 1LNX URI 6.17284
46 3K0T BGC 6.29371
47 1J1R ADE 6.35838
48 4K10 NI9 6.35838
49 3KO0 TFP 6.93069
50 4HZO COA 6.93642
51 3GGO ENO 6.93642
52 3GGO NAI 6.93642
53 3KP6 SAL 7.28477
54 3GUZ PAF 7.51445
55 4WOE 3S5 7.51445
56 2GMH FAD 7.51445
57 5WXU FLC 7.93319
58 6BR8 PGV 8.09249
59 5JP0 BGC 8.09249
60 3LOO B4P 9.24856
61 2VZZ SCA 9.24856
62 1JG3 ADN 9.24856
63 3LN0 52B 10.4046
64 2XOC ADP 10.9827
65 1ECM TSA 11.9266
66 2G50 ALA 13.2948
67 3HQ9 OXL 13.8728
68 3I7V ATP 14.9254
69 1BRW URA 15.6069
70 5JU6 BGC 16.185
71 6GMN F4E 16.6667
72 5CIC 51R 17.341
73 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 18
74 5Z3I ADE 18.4971
75 1DTL BEP 20.8092
76 1KQN NAD 21.9653
77 2BOY BHO 23.6994
78 5Z84 CHD 27.3973
79 3RV5 DXC 31.4607
Pocket No.: 2; Query (leader) PDB : 1VLH; Ligand: PNS; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 1vlh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6DZN AE3 None
2 1MID LAP None
3 1NXJ GLV 1.7341
4 5OCQ CIT 2.89017
5 1UUY PPI 2.99401
6 4C01 QY9 3.46821
7 3VRV YSD 4.79705
8 3ZKN WZV 5.20231
9 1SBR VIB 5.78035
10 2Z4T C5P 5.78035
11 1JNR FAD 6.22084
12 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 8.09249
13 3BMN AX3 8.09249
14 4UDB CV7 8.09249
15 3AB4 THR 8.09249
16 5T96 79J 9.24856
17 5G5W R8C 9.82659
18 4HY1 19X 10.4046
19 3P5P A3C 12.1387
20 4P8O 883 13.2948
21 4IN9 SER TRP PHE PRO 15.0602
22 4MG9 27K 17.9191
23 6A5Y 9CR 17.9825
Pocket No.: 3; Query (leader) PDB : 1VLH; Ligand: PNS; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 1vlh.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3NJQ NJQ None
2 2Q6B HR2 2.89017
3 3ZUY TCH 5.26316
4 1G27 BB1 5.35714
5 1XG5 NAP 5.78035
6 5V49 8WA 5.78035
7 1UI0 URA 6.35838
8 4BE9 7P9 6.35838
9 3OTX AP5 6.93642
10 2X1E X1E 7.51445
11 5OCA 9QZ 7.93651
12 1QV1 CZH 9.24856
13 5CDH TLA 14.4509
14 5W97 CHD 27.3973
15 5ZCO CHD 27.3973
Pocket No.: 4; Query (leader) PDB : 1VLH; Ligand: PNS; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 1vlh.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3EW2 BTN None
2 6HDT BTN None
3 4Z28 BTN None
4 4WG0 CHD None
5 3T2W BTN 2.45902
6 4CS9 AMP 4.04624
7 5A0U CHT 4.04624
8 1G5N UAP SGN IDS SGN 4.62428
9 3VU2 CEX 5.20231
10 3CHT 4NB 5.20231
11 1WUU GLA 5.78035
12 1M1B SPV 6.35838
13 3OKI OKI 7.51445
14 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 8.09249
15 5GQX GLC GLC GLC GLC 8.67052
16 1RZM E4P 8.67052
17 1SQL GUN 10.9589
18 2XOC ADE 10.9827
19 1D6Z HY1 13.2948
Pocket No.: 5; Query (leader) PDB : 1VLH; Ligand: PNS; Similar sites found with APoc: 17
This union binding pocket(no: 5) in the query (biounit: 1vlh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 4C2C ALA ALA ALA 2.89017
3 3ZV6 NAD 3.46821
4 3ZV6 4HB 3.46821
5 4JNJ BTN 3.47826
6 6BMM OLB 4.04624
7 1Q9I TEO 4.62428
8 1Q9I FAD 4.62428
9 5F1V 3VN 4.62428
10 4DR9 BB2 5.20231
11 5L0S UDP 5.20231
12 4JE7 BB2 5.78035
13 5NM7 GLY 8.09249
14 5V4R MGT 9.87654
15 2JK0 ASP 12.7168
16 5TPU TYD 12.9496
17 4MGA 27L 17.9191
Pocket No.: 6; Query (leader) PDB : 1VLH; Ligand: PNS; Similar sites found with APoc: 14
This union binding pocket(no: 6) in the query (biounit: 1vlh.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5CX8 TG6 2.89017
2 3E3U NVC 3.46821
3 1RL4 BRR 3.46821
4 1WS1 BB2 3.84615
5 1XDN ATP 4.04624
6 2YVE MBT 4.62428
7 1F52 ADP 7.51445
8 1S68 AMP 8.09249
9 5EY0 GTP 9.24856
10 5TQZ GLC 10
11 3HRD NIO 10.4046
12 4LH7 1X8 13.2948
13 1GPJ CIT 17.9191
14 4J6W C 19.5122
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