Receptor
PDB id Resolution Class Description Source Keywords
1OD6 1.5 Å EC: 2.7.7.3 THE CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE FROM THERMUS THERMOPHILUS IN COMPLEX W ITH 4'-PHOSPHOPANTETHEINE THERMUS THERMOPHILUS COENZYME A BIOSYNTHESIS TRANSFERASE NUCLEOTIDYLTRANSFERASE RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS
Ref.: STRUCTURE AND IMPLICATIONS FOR THE THERMAL STABILIT PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE FROM THERMUS THERMOPHILUS. ACTA CRYSTALLOGR.,SECT.D V. 60 97 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PNS A:1161;
Valid;
none;
submit data
358.348 C11 H23 N2 O7 P S CC(C)...
SO4 A:1162;
A:1163;
A:1164;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OD6 1.5 Å EC: 2.7.7.3 THE CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE FROM THERMUS THERMOPHILUS IN COMPLEX W ITH 4'-PHOSPHOPANTETHEINE THERMUS THERMOPHILUS COENZYME A BIOSYNTHESIS TRANSFERASE NUCLEOTIDYLTRANSFERASE RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS
Ref.: STRUCTURE AND IMPLICATIONS FOR THE THERMAL STABILIT PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE FROM THERMUS THERMOPHILUS. ACTA CRYSTALLOGR.,SECT.D V. 60 97 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
4 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
5 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
6 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
7 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
8 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
9 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
10 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
11 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
12 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
13 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
15 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
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 : 1OD6; Ligand: PNS; Similar sites found: 120
This union binding pocket(no: 1) in the query (biounit: 1od6.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PNO U5P 0.000005556 0.55444 None
2 1YOA FMN 0.004173 0.50565 None
3 1JN2 SFP 0.01065 0.48016 None
4 1UO5 PIH 0.03548 0.4496 None
5 1SS4 GSH 0.0373 0.44752 None
6 2GN2 C5P 0.001511 0.44438 None
7 1BTN I3P 0.03563 0.4439 None
8 1MVQ MMA 0.0001243 0.43815 None
9 3QDY A2G GAL 0.02771 0.43508 None
10 2GJ3 FAD 0.00001406 0.42892 None
11 3KPE TM3 0.02371 0.42772 None
12 3QDT A2G GAL 0.04256 0.42504 None
13 2Q1A 2KT 0.004028 0.41379 None
14 2EB5 OXL 0.04795 0.41233 None
15 1F5F DHT 0.01108 0.41008 None
16 4M7F BM3 0.0004655 0.49794 1.25
17 1UGX GAL MGC 0.0001301 0.44428 1.50376
18 2YIV YIV 0.007207 0.46629 2.5
19 3EJ0 11X 0.007946 0.44316 2.5
20 1QCA FUA 0.00006301 0.40672 2.5
21 2WL9 MBD 0.006739 0.40003 2.5
22 3DUR KDO 0.001664 0.47836 2.67857
23 4BPM GSH 0.001003 0.42531 2.80899
24 1NU4 MLA 0.02134 0.43 3.09278
25 1Y7P RIP 0.01583 0.44809 3.125
26 3VOZ 04A 0.009343 0.41302 3.125
27 3NJQ NJQ 0.001993 0.41229 3.125
28 1V8K ANP 0.001766 0.40304 3.125
29 1Y75 NAG 0.02732 0.41144 3.38983
30 3TKA CTN 0.009657 0.5012 3.75
31 9LDT OXM 0.01735 0.46003 3.75
32 2IZ1 ATR 0.006384 0.45607 3.75
33 2ET1 GLV 0.00001763 0.44007 3.75
34 1ONX ASP 0.001619 0.41527 3.75
35 3QV9 QV7 0.04651 0.40863 3.75
36 4WVH ASP HIS ASP ALA HIS ALA 0.03413 0.40701 3.75
37 4TMK T5A 0.00001173 0.44862 4.375
38 2C5S AMP 0.03981 0.40394 4.375
39 1WNG SAH 0.006117 0.41348 5
40 3RO7 TDR 0.0001715 0.41281 5
41 2JBH 5GP 0.04311 0.40235 5
42 1GXU 2HP 0.00004885 0.48284 5.49451
43 2OWZ CIT 0.03314 0.42043 5.625
44 4QN6 LNV 0.0002856 0.41039 5.625
45 2OWZ F6P 0.0003135 0.40433 5.625
46 3FPZ AHZ 0.0002711 0.40013 5.625
47 2WCI GSH 0.01616 0.43094 5.92593
48 3ZZS TRP 0.0004163 0.41105 6.15385
49 1A8S PPI 0.001435 0.46142 6.25
50 4HPP GLU 0.00004663 0.43785 6.25
51 5D6C 57S 0.0334 0.43677 6.25
52 4C2G ALA ALA ALA ALA 0.04449 0.40171 6.25
53 1SAZ ACP 0.0001935 0.40224 6.82415
54 1WVC CTP 0.0000131 0.4341 6.875
55 3KJQ B94 0.01187 0.41964 6.875
56 4IEN GDP 0.00106 0.41539 6.875
57 1J2Z SOG 0.00008225 0.4068 6.875
58 4LTN NAI 0.00002746 0.40027 6.875
59 1ULE GLA GAL NAG 0.005224 0.47372 7.33333
60 1IZC PYR 0.00006341 0.47876 7.5
61 2P8B NSK 0.000006941 0.45261 7.5
62 4WE5 NAG NAG BMA 0.02299 0.42125 7.5
63 3NOJ PYR 0.001564 0.47651 7.56302
64 4DN8 BMA 0.001395 0.48877 7.69231
65 3K3G MMU 0.004717 0.45387 8.125
66 5T63 ALA ALA ALA ALA 0.0003379 0.45258 8.125
67 1FNZ A2G 0.000795 0.4392 8.125
68 4AF0 MOA 0.0005836 0.43671 8.125
69 1VCO GLN 0.000944 0.42302 8.125
70 3NFZ 3NF 0.01976 0.41012 8.125
71 3AIQ HBO 0.0001356 0.40162 8.125
72 3PHQ KDO 0.0002091 0.59606 8.75
73 2HVK TBA 0.0001414 0.53792 8.75
74 2DQU CPD 0.004552 0.4546 8.75
75 2BMK PDD 0.008176 0.45369 8.75
76 4M7J KDA KDO KDO 0.01262 0.45014 8.75
77 1EXB NDP 0.00008545 0.40763 8.75
78 1Y0L HAN 0.0007166 0.5395 9.375
79 2ZWS PLM 0.02058 0.46395 9.375
80 1FX8 BOG 0.0007104 0.45735 9.375
81 1GJW GLC 0.02894 0.42848 9.375
82 2Z5Y HRM 0.002131 0.40576 9.375
83 1W55 C 0.00002607 0.40023 9.375
84 1A5Z OXM 0.007486 0.46542 10
85 1PEA ACM 0.01229 0.45396 10
86 1TV5 A26 0.0009428 0.43653 10
87 1TV5 ORO 0.006762 0.42039 10
88 1ML4 PAL 0.005397 0.4139 10
89 1A5Z FBP 0.007139 0.41094 10
90 1T0S BML 0.04768 0.42237 10.4651
91 3VCA PRO 0.002263 0.46894 10.625
92 3VGL BGC 0.0001431 0.44297 10.625
93 1XP8 AGS 0.00001359 0.42546 10.625
94 3VGL ANP 0.000235 0.41269 10.625
95 2BJF DXC 0.0002219 0.40339 10.625
96 5DRN 5CT 0.004035 0.49191 11.25
97 4PB2 5UD 0.001186 0.44436 11.25
98 5DTF 5CT 0.02313 0.4424 11.25
99 1JSH SIA GAL 0.004796 0.41105 11.25
100 4NTX AMR 0.02441 0.42001 11.7647
101 2BO4 FLC 0.03481 0.42431 11.875
102 1UF5 CDT 0.03048 0.40551 11.875
103 4M5P 23W 0.02087 0.44168 12.5
104 3FN0 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.03137 0.42162 12.5
105 1VQ2 DDN 0.00001458 0.41842 12.5
106 1BGV GLU 0.0005031 0.40131 13.125
107 1NXJ TLA 0.00311 0.43393 13.75
108 1NXJ GLV 0.0137 0.4251 13.75
109 2NZ2 ASP 0.00002431 0.5575 15
110 2NZ2 CIR 0.002037 0.41198 15
111 5DS8 GLY 5CT GLY ALA 0.009509 0.45989 16.875
112 1DXY COI 0.000001737 0.51851 17.5
113 3F8C HT1 0.03227 0.41639 19.0476
114 1T26 GBD 0.00008628 0.41953 19.375
115 1T26 NAI 0.00008628 0.41953 19.375
116 3NKT 1HN 0.003464 0.40434 19.375
117 3QVL 5HY 0.0001173 0.41037 20
118 2E1A MSE 0.04132 0.4032 20
119 1ZJ6 G3D 0.01406 0.41648 20.625
120 1JQ5 NAD 0.00002022 0.44939 23.75
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