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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: 15
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 R7I 0.620253 0.849315
6 R5I 0.620253 0.849315
7 SIB 0.604938 0.833333
8 GMP 0.549296 0.940298
9 6SW 0.518519 0.819444
10 DI 0.463415 0.766234
11 13A 0.453333 0.7625
12 CFE 0.447368 0.909091
13 XTS 0.445946 0.910448
14 5GP 0.406977 0.813333
15 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 with APoc: 89
This union binding pocket(no: 1) in the query (biounit: 3b1q.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 4E3Q PMP 1.22699
2 1OFZ FUC 1.60256
3 4REP FAD 1.84049
4 3MA0 XYP 1.91693
5 5A0U CHT 2.45399
6 4ZNO SUC 2.45399
7 1F0X FAD 2.45399
8 3TTM PUT 2.76074
9 4XF6 INS 2.9304
10 4XF6 ADP 2.9304
11 4XF6 LIP 2.9304
12 4RW3 IPD 2.98013
13 6AMI TRP 3.06748
14 1KC7 PPR 3.06748
15 5A7V BMA 3.06748
16 5A7V MAN 3.06748
17 5YJS SAL 3.06748
18 3LL5 IP8 3.21285
19 1CX9 NHP 3.35821
20 4AVB CMP 3.37423
21 4DBH OXL 3.47222
22 6FOG OXL 3.68098
23 1YFS ALA 3.68098
24 2CVQ NDP 3.68098
25 2Q1A 2KT 3.75427
26 6FMC DUE 3.79747
27 4WZ8 3W7 3.98773
28 5NUF NAD 3.98773
29 5NUE NAD 3.98773
30 4M1U A2G MBG 4.0404
31 1SDW IYT 4.14013
32 5A1T NAI 4.29448
33 5EOB 5QQ 4.38871
34 5OD2 GLC 4.60123
35 4WOE 3S5 4.60123
36 1POT SPD 4.61538
37 4ZV1 ARG 4.72103
38 2TPL HPP 5.21472
39 4AML GYU 5.26316
40 3SCH TB6 5.55556
41 1EI6 PPF 5.82822
42 1K4M CIT 6.10329
43 2HW1 FRU 6.37584
44 2EFX NFA 6.44172
45 5TVM PUT 6.46154
46 5O0J GLC 6.74847
47 4AT0 FAD 7.05521
48 4XZ3 ACP 7.05521
49 4RL4 PPV 7.07547
50 4GN8 ASO 7.35786
51 4B1M FRU FRU 7.56757
52 1UA4 BGC 7.66871
53 1UA4 GLC 7.66871
54 3K0T BGC 7.69231
55 1Y7P RIP 8.07175
56 3NC9 TR3 8.28221
57 5XFV FMN 8.58896
58 1EZ4 NAD 9.1195
59 3O2K DST 9.5092
60 3CQD ATP 9.5092
61 2ZXI FAD 9.5092
62 2CM4 RCL 10
63 5X80 SAL 10
64 2EB5 OXL 10.1124
65 2ABS ACP 10.1227
66 5YSQ INS 10.1399
67 2BOS GLA GAL 10.2941
68 5O5Y GLC 10.4294
69 6CUZ FEV 12.2699
70 1RKD ADP 12.2977
71 1RKD RIB 12.2977
72 2VAR KDF 13.099
73 2VAR KDG 13.099
74 5IDB MAN 13.3803
75 5IDB BMA 13.3803
76 5FAW CHT 13.8037
77 4C5N ACP 14.4928
78 3OTX AP5 14.7239
79 2I6A 5I5 15.0307
80 2JG1 TA6 15.6442
81 5EZU MYR 15.7303
82 2P7Q GG6 16.5414
83 3LOO B4P 16.5644
84 1TD2 PXL 16.7247
85 4YRD 3IT 17.1779
86 4XDA ADP 31.3916
87 4XDA RIB 31.3916
88 1V1A KDG 34.3042
89 2C49 ADN 46.6887
Pocket No.: 2; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 102
This union binding pocket(no: 2) in the query (biounit: 3b1q.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3B8X G4M 1.53374
2 3WG3 A2G GAL NAG FUC 1.68539
3 5XVG 8FX 1.70648
4 2DW7 SRT 1.84049
5 2Y0I AKG 1.84049
6 4B7E OGA 1.84049
7 3M3E GAL A2G NPO 1.86335
8 3MTX PGT 1.98676
9 5V3D FCN 2.06897
10 2FN1 SAL 2.14724
11 1M1B SPV 2.37288
12 3UXL CFI 2.45399
13 1YKD CMP 2.45399
14 1OKE BOG 2.45399
15 3RGA LSB 2.4735
16 1G42 CP2 2.7027
17 2YFO GAL 2.76074
18 2YFO GLA 2.76074
19 4BA5 PXG 2.83224
20 3NW7 LGV 2.9316
21 5D3X 4IP 2.99401
22 3ZXE PGZ 3.00752
23 1Z45 GAL 3.06748
24 2BO4 FLC 3.06748
25 5DXT 5H5 3.06748
26 6AM8 PLT 3.06748
27 3VV1 GAL FUC 3.125
28 3PG7 PTY 3.125
29 2HFK E4H 3.1348
30 5TQZ GLC 3.33333
31 2WT9 NIO 3.40426
32 5TBM 79A 3.47826
33 1LDN NAD 3.48101
34 4GNC ASO 3.67893
35 3HYW DCQ 3.68098
36 5HV0 AKG 3.68664
37 2YKL NLD 3.7037
38 2J9L ATP 3.78378
39 2P3V SRT 3.90625
40 6F7L FAD 3.98773
41 2CYC TYR 4
42 3HEE R5P 4.02685
43 3EEB IHP 4.30622
44 4WGF HX2 4.39024
45 5LXB 7A9 4.54545
46 2ZHL NAG GAL GAL NAG 4.72973
47 2W92 NGT 4.90798
48 1M3U KPL 4.92424
49 5W7B MYR 4.96454
50 2VQ5 HBA 4.97512
51 2GTF P1R 5
52 3ZGJ RMN 5.12129
53 5EO8 TFU 5.14469
54 1I7Q BEZ 5.18135
55 6FA4 D1W 5.20231
56 5XQW 8EU 5.21327
57 4YVN EBS 5.21472
58 2R5V HHH 5.21472
59 1P0Z FLC 5.34351
60 2ET1 GLV 5.47264
61 1SO0 GAL 5.52326
62 4JGP PYR 5.52995
63 3NZ1 3NY 5.74713
64 5IH9 6BF 5.82822
65 1NKI PPF 5.92593
66 3EW2 BTN 5.92593
67 1A78 TDG 5.97015
68 5FYR INS 6.04027
69 4H6B 10Y 6.15385
70 1V6A TRE 6.74847
71 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 7.05521
72 6CEP OXM 7.05521
73 6CEP NAD 7.05521
74 5ERM 210 7.36196
75 4W6Z ETF 7.4928
76 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 7.89474
77 5IXH OTP 8.07453
78 4CNO 9PY 8.33333
79 3T7V MD0 8.58896
80 2X34 UQ8 8.83978
81 2X32 OTP 8.93855
82 5NXX 3Q7 9.32836
83 2CHT TSA 9.44882
84 4FHT DHB 9.55414
85 3CXO 3LR 10.1227
86 3CXO 1N5 10.1227
87 4JH6 FCN 10.1449
88 1IIU RTL 10.3448
89 2QL9 CIT 10.4046
90 5JSP DQY 10.4478
91 4K7O EKZ 11.3095
92 3E85 BSU 11.3924
93 3WUD GLC GAL 11.7647
94 2HKA C3S 12.3077
95 1SLT NDG GAL 12.6866
96 1I82 BGC BGC 12.6984
97 4D1J DGJ 12.8834
98 1QIN GIP 13.1148
99 5GP0 GPP 13.4228
100 2HZQ STR 14.9425
101 4CCO OGA 20
102 4YLZ LAT NAG GAL 33.9869
Pocket No.: 3; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 78
This union binding pocket(no: 3) in the query (biounit: 3b1q.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 3BOF HCS 1.53374
2 4D52 GIV 1.5873
3 4D4U FUC NDG GAL FUC 1.5873
4 4D4U FUC 1.5873
5 1XIM XYL 1.84049
6 4LAX FK5 1.85874
7 1Y9Q MED 2.08333
8 2BIF SIN 2.14724
9 1SQI 869 2.14724
10 4Z3E GAL NGA GLA BGC GAL 2.52525
11 6FOF LAT 2.55102
12 5TH5 MET 2.6616
13 4CCK OGA 2.76074
14 5DGR GCS 2.76074
15 5FU3 BGC BGC BGC 2.83019
16 3GL0 HXX 3.4384
17 2HZY DHJ 3.56295
18 4PTN GXV 3.68098
19 5L9V OGA 3.96825
20 3PIJ FRU 3.98773
21 1O9P MLA 3.98773
22 1H5S TMP 4.09556
23 3SAO NKN 4.375
24 3WUC GLC GAL 4.37956
25 1NYW DAU 4.56853
26 1KJ1 MAN 4.58716
27 4QM9 CYS 4.62428
28 4U0W 16G 4.87805
29 2HJR CIT 4.90798
30 5WGC AFY 4.90798
31 5C9P FUC 4.90798
32 5C5T AKG 5.26316
33 4WVW SLT 5.55556
34 5NFB 8VT 5.68182
35 2GUD BMA 5.7377
36 1Q6I FK5 5.80357
37 4LIT AKG 5.82822
38 4QCK ASD 6.13497
39 4H6B 10X 6.15385
40 5KEW 6SB 6.38298
41 1UNB AKG 6.43087
42 1UNB PN1 6.43087
43 5T7I LAT NAG GAL 6.45161
44 3PH4 AOS 6.50888
45 1FTH A3P 6.55738
46 5DEQ ARA 6.57895
47 4MUS LY0 6.63507
48 3I8T LBT 6.70732
49 1SR9 KIV 6.74847
50 1QFT HSM 6.85714
51 3ZW2 NAG GAL FUC 6.89655
52 2YMZ LAT 6.92308
53 5HUA FK5 6.95652
54 1T36 ORN 7.05521
55 2ZSC BTN 7.0922
56 4GC1 MAN MAN 7.6087
57 4ZSI GLP 8.18713
58 5GLT BGC GAL NAG GAL 8.4507
59 1IND EOT 8.84956
60 4QDF 30Q 8.89571
61 5BTX CMP 8.90411
62 6B9R 2HE 9.20245
63 2WCV FUC 9.28571
64 1I06 TZL 9.44444
65 4GGZ BTN 9.56522
66 1PVN MZP 9.81595
67 3O94 NCA 9.95261
68 4OIT MAN 10.6195
69 5TKL G3H 10.7362
70 2Z77 HE7 10.7914
71 5DG2 GAL GLC 11.1111
72 4HN1 TYD 11.9403
73 1W6P NDG GAL 11.9403
74 4MA6 28E 12.1019
75 5NLD LBT 12.9496
76 6FXR AKG 13.1902
77 4CCN OGA 17.1429
78 4K6B GLU 17.3913
Pocket No.: 4; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 11
This union binding pocket(no: 4) in the query (biounit: 3b1q.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 4LED XXR 1.86567
2 5WS9 ATP 2.14724
3 1WOQ BGC 2.24719
4 3WV6 GAL BGC 4.05405
5 1K7U NAG NAG 4.30108
6 4IRX INS 5.06757
7 1ZZ7 S0H 5.55556
8 3NV3 GAL NAG MAN 7.97101
9 2BOS GLA GAL GLC 10.2941
10 2Z77 NCA 10.7914
11 4OFG PCG 13.1944
Pocket No.: 5; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 31
This union binding pocket(no: 5) in the query (biounit: 3b1q.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5OES ADP 1.53374
2 4LAY I63 1.78571
3 2XUM OGA 1.84049
4 4M3P HCS 1.97044
5 3S5W ONH 2.45399
6 4FHD EEM 2.45399
7 4FHD 0TT 2.45399
8 1Y0G 8PP 2.6178
9 5BVE 4VG 3.06748
10 3KV5 OGA 3.06748
11 6C4A PYR 3.06748
12 2BOY BHO 3.14961
13 5HSA FAS 3.37423
14 2G50 PYR 3.37423
15 4MDH NAD 3.59281
16 5ZM4 AKG 3.59477
17 3H22 B53 4.0404
18 5IXG OTP 4.14201
19 1GPJ CIT 4.60123
20 5Y02 MXN 5.60748
21 2CFC KPC 6
22 3PGU OLA 6.44172
23 3U6W KIV 6.74847
24 4Z28 BTN 7.46269
25 1U18 HSM 7.56757
26 6GIN IR2 8.63787
27 1ULE GLA GAL NAG 9.33333
28 2VEG PMM 9.87261
29 4Y24 TD2 10.3896
30 4OUE IPT 13.8037
31 1QNR MAB 17.1779
Pocket No.: 6; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 33
This union binding pocket(no: 6) in the query (biounit: 3b1q.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3KA2 2NC 1.47783
2 3FSM 2NC 1.47783
3 4M52 M52 1.53374
4 3RI1 3RH 1.59744
5 1H2K OGA 1.84049
6 3ALT MLB 2.54777
7 4NW6 2NS 2.78638
8 4XYM COA 3.01724
9 3K4Z CBI 3.11419
10 4MNS 2AX 3.14465
11 4RYV ZEA 3.22581
12 1OLM VTQ 3.37423
13 2XSB GDL 3.37423
14 1REQ DCA 3.68098
15 6BE3 NAG 3.68664
16 1I7E IBS 3.77358
17 1H2M OGA 3.84615
18 5A5W GUO 3.95257
19 4OMJ 2TX 3.95683
20 2C6Q NDP 4.60123
21 1CZA G6P 4.90798
22 4FXQ G9L 5.82822
23 1IDA 0PO 6.06061
24 2PTR 2SA 6.44172
25 2VPN 4CS 7.27848
26 2R4J FAD 7.36196
27 2R4J 13P 7.36196
28 3C3N FMN 8.01282
29 3I51 45C 8.51852
30 1RM6 PCD 8.69565
31 5N2D 8J8 9.02778
32 1ERB ETR 9.83607
33 5N0L ILE 19.4969
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