Receptor
PDB id Resolution Class Description Source Keywords
4P05 2.05 Å EC: 2.8.2.22 BACTERIAL ARYLSULFATE SULFOTRANSFERASE (ASST) H436N MUTANT W NITROPHENYL SULFATE (PNS) IN THE ACTIVE SITE ESCHERICHIA COLI CFT073 SULFOTRANSFERASE BETA PROPELLER ACTIVE SITE MUTANT TRANSF
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO THE PAPS-INDEPENDENT SULFOTRANSFER CATALYZED BY BACTERI SULFOTRANSFERASE AND THE ROLE OF THE DSBL/DSBL SYST FOLDING. BIOCHEMISTRY V. 53 1870 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:602;
B:603;
A:602;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
4NS A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
219.172 C6 H5 N O6 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P05 2.05 Å EC: 2.8.2.22 BACTERIAL ARYLSULFATE SULFOTRANSFERASE (ASST) H436N MUTANT W NITROPHENYL SULFATE (PNS) IN THE ACTIVE SITE ESCHERICHIA COLI CFT073 SULFOTRANSFERASE BETA PROPELLER ACTIVE SITE MUTANT TRANSF
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO THE PAPS-INDEPENDENT SULFOTRANSFER CATALYZED BY BACTERI SULFOTRANSFERASE AND THE ROLE OF THE DSBL/DSBL SYST FOLDING. BIOCHEMISTRY V. 53 1870 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
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 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
50% 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 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NS; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 4NS 1 1
2 4NP 0.487179 0.76
3 B4N 0.463415 0.730769
4 PNP 0.452381 0.76
5 NPO 0.416667 0.659574
6 CSN 0.413043 0.903846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found: 114
This union binding pocket(no: 1) in the query (biounit: 4p05.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RJK PYR 0.005515 0.4418 1.40105
2 2ZWS PLM 0.01304 0.44688 1.57618
3 1Z45 GAL 0.002335 0.43309 1.57618
4 1O9U ADZ 0.0002519 0.5174 1.71429
5 2R00 OEG 0.007906 0.42753 1.78571
6 1V6A TRE 0.01768 0.40059 1.80723
7 4O8A 2OP 0.01926 0.42179 1.92644
8 1PEA ACM 0.008747 0.43202 2.07792
9 3BY8 MLT 0.003998 0.44142 2.11268
10 4WBD ADP 0.0136 0.41645 2.21811
11 1KC7 PPR 0.0122 0.41867 2.27671
12 3ZGE ASP 0.024 0.41055 2.27671
13 3MAG 3MA 0.01432 0.43597 2.28013
14 3SHR CMP 0.004573 0.41087 2.34114
15 3H22 B53 0.006782 0.40408 2.3569
16 3IHB TRS 0.02164 0.44682 2.41228
17 3IHB GLU 0.004133 0.44075 2.41228
18 4COQ SAN 0.00713 0.4235 2.42915
19 2Q3M MLA 0.01725 0.42424 2.45399
20 3P7I P7I 0.006998 0.41298 2.49221
21 2DVZ GLU 0.007616 0.40209 2.54777
22 4AF5 CIT 0.01346 0.41099 2.63158
23 1Y1A GSH 0.005864 0.46429 2.73224
24 2JFV FLC 0.02016 0.40302 2.74914
25 4USS GSH 0.01362 0.40075 2.76923
26 2WCV FUC 0.003805 0.41403 2.85714
27 2ZE3 AKG 0.01071 0.41013 2.90909
28 4M5P MLA 0.01559 0.434 2.9484
29 4M5P 23W 0.02679 0.4082 2.9484
30 2IZ1 ATR 0.008323 0.42046 2.95359
31 2W8Q SIN 0.01559 0.41366 3.08008
32 3GM5 CIT 0.006573 0.4251 3.14465
33 2XI7 XI7 0.01377 0.44555 3.26087
34 3HZL 6PC 0.04776 0.40148 3.27456
35 4ME6 ADP 0.0141 0.4049 3.36788
36 4LHM AZZ 0.004909 0.42494 3.40909
37 2Q1A 2KT 0.01824 0.405 3.41297
38 3I7S PYR 0.002124 0.46198 3.42466
39 3WCS MAN NAG 0.01002 0.40638 3.54331
40 2XUM OGA 0.01401 0.41021 3.72493
41 3TKA CTN 0.0004432 0.53752 3.7464
42 3L24 GOA 0.004968 0.45176 3.85289
43 3CBG 4FE 0.004964 0.46044 3.87931
44 1P72 THM 0.01263 0.40214 3.89222
45 4JWX 1N4 0.01215 0.40285 3.92857
46 1B74 DGN 0.01391 0.42217 3.93701
47 2YIV NBN 0.01267 0.41791 4.02802
48 2YIV YIV 0.03875 0.40027 4.02802
49 1VR0 3SL 0.01007 0.40163 4.04858
50 3I0O ADP 0.003964 0.41333 4.12979
51 1Z42 HBA 0.02747 0.433 4.14201
52 3DX5 DHB 0.005988 0.40623 4.1958
53 1H16 PYR 0.02349 0.41101 4.20315
54 2YD6 FLC 0.0006016 0.54648 4.24528
55 1A5V Y3 0.009639 0.41214 4.43038
56 9LDB OXM 0.01178 0.44049 4.51807
57 9LDT OXM 0.02213 0.42588 4.51807
58 3PNA CMP 0.009568 0.40254 4.54545
59 1O68 KIV 0.009388 0.40758 4.72727
60 1KTC NGA 0.009272 0.40781 4.93827
61 2HW1 FRU 0.002327 0.43908 5.03356
62 1C1L GAL BGC 0.0007731 0.47483 5.10949
63 1HFA PIO 0.04212 0.42572 5.19031
64 3BHO B4P 0.03231 0.41706 5.28846
65 1ULE GLA GAL NAG 0.001342 0.47168 5.33333
66 1H8P PC 0.03104 0.41115 5.50459
67 1RZM E4P 0.01407 0.41576 5.6213
68 2XDQ MGX 0.006183 0.44693 5.65217
69 1DXY COI 0.03706 0.40719 5.70571
70 1T0S BML 0.003645 0.45056 5.81395
71 2WGC SIA GAL BGC 0.04032 0.41932 5.84795
72 2Z9V PXM 0.008944 0.40847 5.86735
73 2V5E SCR 0.01989 0.42835 5.94059
74 3SCH TB6 0.008609 0.4198 6.06061
75 1QO0 BMD 0.007165 0.42341 6.12245
76 1TUV VK3 0.001356 0.48035 6.14035
77 3UCJ AZM 0.003234 0.42181 6.1674
78 1HQL GLA MBG 0.01003 0.42267 6.22568
79 4N7C AEF 0.006438 0.43172 6.25
80 2W3L DRO 0.03048 0.41157 6.25
81 1JGS SAL 0.03727 0.42125 6.52174
82 1PX8 XYP 0.01328 0.40604 6.6
83 1Y9Q MED 0.001571 0.45317 6.77083
84 3S9K CIT 0.001364 0.50289 6.77966
85 3SQG COM 0.001122 0.49466 6.83012
86 1SOW OXL 0.02839 0.41315 7.31707
87 3UBW 6SP 0.01339 0.43977 7.66284
88 3QDW NDG 0.01207 0.41889 7.69231
89 3QDY A2G GAL 0.01644 0.41862 7.69231
90 3QDV NDG 0.02103 0.41337 7.69231
91 3QDW A2G 0.0466 0.40204 7.69231
92 1SQ5 PAU 0.005511 0.41736 7.79221
93 1ZED PNP 0.02769 0.40186 7.85124
94 3NNF AKG 0.01253 0.41242 8.13953
95 1I1Q TRP 0.007908 0.40593 8.33333
96 1OGD RIP 0.001919 0.43669 8.39695
97 1JH7 UVC 0.01153 0.40874 8.46561
98 3O03 GCO 0.009733 0.43691 8.93471
99 3UDG TMP 0.003477 0.45962 8.9701
100 3CEV ARG 0.004555 0.41573 9.699
101 3SJ0 DXC 0.004254 0.44016 9.85915
102 1Y7P RIP 0.01447 0.40957 9.86547
103 3F81 STT 0.02365 0.41722 10.3825
104 2VQ5 HBA 0.0006843 0.47731 10.9453
105 2VQ5 LDP 0.004557 0.45366 10.9453
106 1SS4 GSH 0.01536 0.45035 11.7647
107 2X2T GAL NGA 0.007885 0.44156 11.7647
108 1I0Z OXM 0.01351 0.42966 12.6126
109 1YFZ IMP 0.003874 0.42943 13.1707
110 1BTN I3P 0.02579 0.42785 13.2075
111 1Y75 NAG 0.01066 0.40062 13.5593
112 1XE7 GUN 0.007079 0.44394 19.2118
113 4EXO PYR 0.007083 0.4365 21.2329
114 4F8L GAL 0.02632 0.42977 23.4483
Pocket No.: 2; Query (leader) PDB : 4P05; Ligand: 4NS; 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: 4p05.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4P05; Ligand: 4NS; 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: 4p05.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4p05.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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