Receptor
PDB id Resolution Class Description Source Keywords
3B1Q 1.7 Å EC: 2.7.1.143 STRUCTURE OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE KINASE (B COMPLEX WITH INOSINE BURKHOLDERIA THAILANDENSIS ROSSMANN FOLD KINASE ATP BINDING MG BINDING NUCLEOSIDE BTRANSFERASE
Ref.: STRUCTURES OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE IMPLICATIONS FOR THE CATALYTIC MECHANISM AND NUCLEO SELECTIVITY ACTA CRYSTALLOGR.,SECT.D V. 67 945 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:327;
A:328;
A:329;
A:330;
B:327;
C:327;
C:328;
C:329;
D:327;
E:327;
E:328;
E:329;
E:330;
E:331;
F:327;
F:328;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NA A:332;
A:333;
A:334;
B:330;
B:331;
B:332;
C:332;
C:333;
D:328;
E:333;
E:334;
E:335;
E:336;
F:329;
F:330;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
NOS A:401;
B:401;
C:401;
D:401;
E:401;
F:401;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
268.226 C10 H12 N4 O5 c1nc2...
P33 A:331;
B:328;
B:329;
C:330;
C:331;
E:332;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
326.383 C14 H30 O8 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B1Q 1.7 Å EC: 2.7.1.143 STRUCTURE OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE KINASE (B COMPLEX WITH INOSINE BURKHOLDERIA THAILANDENSIS ROSSMANN FOLD KINASE ATP BINDING MG BINDING NUCLEOSIDE BTRANSFERASE
Ref.: STRUCTURES OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE IMPLICATIONS FOR THE CATALYTIC MECHANISM AND NUCLEO SELECTIVITY ACTA CRYSTALLOGR.,SECT.D V. 67 945 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
2 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 3B1R - AMP MG n/a n/a
4 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
2 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 3B1R - AMP MG n/a n/a
4 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
3 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
4 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
7 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
8 3B1R - AMP MG n/a n/a
9 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOS; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 NOS 1 1
2 IMP 0.724638 0.835616
3 IDP 0.675676 0.849315
4 SNI 0.646154 0.953846
5 SIB 0.604938 0.833333
6 GMP 0.549296 0.940298
7 6SW 0.518519 0.819444
8 DI 0.463415 0.766234
9 13A 0.453333 0.7625
10 CFE 0.447368 0.909091
11 XTS 0.445946 0.910448
12 5GP 0.406977 0.813333
13 G 0.406977 0.813333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 3b1q.bio2) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BYZ 4WE 0.0052 0.42518 1.84049
2 4REP FAD 0.0282 0.40043 1.84049
3 3MA0 XYP 0.02066 0.40297 1.91693
4 5A0U CHT 0.0008773 0.40913 2.45399
5 2Q2A ARG 0.01181 0.40247 2.57353
6 4RW3 IPD 0.01106 0.41217 2.98013
7 1KC7 PPR 0.01442 0.40982 3.06748
8 3LL5 IP8 0.01248 0.4165 3.21285
9 2YNE YNE 0.04987 0.41003 3.37423
10 2YNE NHW 0.04987 0.41003 3.37423
11 4AVB CMP 0.01275 0.4009 3.37423
12 4DBH OXL 0.00186 0.45841 3.47222
13 2Q1A 2KT 0.006612 0.43154 3.75427
14 4WZ8 3W7 0.008667 0.42693 3.98773
15 5EOB 5QQ 0.00592 0.44275 4.38871
16 4AML GYU 0.005642 0.42366 5.26316
17 2HW1 FRU 0.000000004316 0.75073 6.37584
18 5TVM PUT 0.014 0.4046 6.46154
19 1UA4 GLC 0.000002227 0.51355 7.66871
20 1UA4 BGC 0.000002227 0.51355 7.66871
21 3NC9 TR3 0.00002106 0.54808 8.28221
22 3O2K DST 0.01451 0.41078 9.5092
23 2CM4 RCL 0.002379 0.4047 10
24 2EB5 OXL 0.01675 0.40631 10.1124
25 2BOS GLA GAL 0.008146 0.40952 10.2941
26 1RKD ADP 0.02395 0.42238 12.2977
27 1RKD RIB 0.00004013 0.40689 12.2977
28 2VAR KDF 0.000002558 0.52852 13.099
29 2VAR KDG 0.00000345 0.52378 13.099
30 5IDB BMA 0.01369 0.41144 13.3803
31 5IDB MAN 0.01369 0.41144 13.3803
32 5FAW CHT 0.0006886 0.40855 13.8037
33 3OTX AP5 0.00007996 0.51356 14.7239
34 2I6A 5I5 0.000005181 0.54097 15.0307
35 2JG1 TA6 0.000021 0.48492 15.6442
36 3LOO B4P 0.000002521 0.42612 16.5644
37 1TD2 PXL 0.02026 0.4034 16.7247
38 4YRD 3IT 0.01961 0.40461 17.1779
39 4XDA RIB 0.000006315 0.56325 31.3916
40 4XDA ADP 0.000006315 0.56325 31.3916
41 1V1A KDG 0.00001582 0.55207 34.3042
42 2C49 ADN 0.0000000002172 0.72889 46.6887
Pocket No.: 2; Query (leader) PDB : 3B1Q; Ligand: NOS; 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: 3b1q.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3B1Q; Ligand: NOS; 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: 3b1q.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found: 20
This union binding pocket(no: 4) in the query (biounit: 3b1q.bio1) has 60 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4D4U FUC NDG GAL FUC 0.04714 0.40708 1.5873
2 2Y0I AKG 0.03867 0.41521 1.84049
3 1SQI 869 0.03057 0.40172 2.14724
4 1WOQ BGC 0.04016 0.40546 2.24719
5 4XF6 LIP 0.002214 0.40831 2.9304
6 4XF6 INS 0.002214 0.40831 2.9304
7 4XF6 ADP 0.002408 0.40472 2.9304
8 3HEE R5P 0.04955 0.4041 4.02685
9 4QM9 CYS 0.04991 0.40783 4.62428
10 4AZT LY2 0.03888 0.4062 4.90798
11 4WVW SLT 0.03755 0.40737 5.55556
12 1K4M CIT 0.02583 0.41416 6.10329
13 4QCK ASD 0.002448 0.45956 6.13497
14 2YMZ LAT 0.01107 0.40415 6.92308
15 4RL4 PPV 0.01307 0.44983 7.07547
16 4QDF 30Q 0.01457 0.41752 8.89571
17 2BOS GLA GAL GLC 0.001405 0.43808 10.2941
18 2Z77 NCA 0.01614 0.43476 10.7914
19 5DG2 GAL GLC 0.005519 0.42817 11.1111
20 4OFG PCG 0.02866 0.40963 13.1944
Pocket No.: 5; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found: 33
This union binding pocket(no: 5) in the query (biounit: 3b1q.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HCY 60D 0.02584 0.40115 0.920245
2 4LAY I63 0.02182 0.40357 1.78571
3 4B7E OGA 0.02138 0.40599 1.84049
4 2XUM OGA 0.02134 0.40473 1.84049
5 3MTX PGT 0.01241 0.40571 1.98676
6 1Y9Q MED 0.005078 0.43601 2.08333
7 1M1B SPV 0.01258 0.41784 2.37288
8 4FHD EEM 0.01528 0.40159 2.45399
9 3RGA LSB 0.002939 0.42416 2.4735
10 4GJY OGA 0.01663 0.4119 2.55319
11 3NW7 LGV 0.02479 0.40372 2.9316
12 5D3X 4IP 0.01579 0.41258 2.99401
13 3KV5 OGA 0.01849 0.40376 3.06748
14 2WT9 NIO 0.02269 0.40386 3.40426
15 2CYC TYR 0.02556 0.40156 4
16 1SDW IYT 0.01211 0.40385 4.14013
17 5IXG OTP 0.02906 0.40124 4.14201
18 3ZGJ RMN 0.00893 0.42341 5.12129
19 4YVN EBS 0.01265 0.41647 5.21472
20 2R5V HHH 0.006944 0.41524 5.21472
21 1P0Z FLC 0.004286 0.44043 5.34351
22 2ET1 GLV 0.008666 0.4258 5.47264
23 2CFC KPC 0.02486 0.40212 6
24 3PGU OLA 0.01123 0.40942 6.44172
25 5T7I LAT NAG GAL 0.0126 0.41804 6.45161
26 1U18 HSM 0.03411 0.40239 7.56757
27 3T7V MD0 0.01652 0.40977 8.58896
28 1ULE GLA GAL NAG 0.02193 0.40422 9.33333
29 2VEG PMM 0.01707 0.40468 9.87261
30 4JH6 FCN 0.003274 0.44027 10.1449
31 2HKA C3S 0.004708 0.40244 12.3077
32 1I82 BGC BGC 0.01666 0.41036 12.6984
33 2HZQ STR 0.01182 0.41857 14.9425
Pocket No.: 6; Query (leader) PDB : 3B1Q; Ligand: NOS; 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: 3b1q.bio3) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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