Receptor
PDB id Resolution Class Description Source Keywords
5ULP 1.55 Å EC: 2.-.-.- STRUCTURE OF THE NS5 METHYLTRANSFERASE FROM ZIKA BOUND TO MS ZIKA VIRUS (STRAIN MR 766) ZIKA FLAVIVIRUS NS5 METHYLTRANSFERASE MS2042 SAM ANALOGHYDROLASE
Ref.: DEVELOPMENT OF A S-ADENOSYLMETHIONINE ANALOG THAT I THE RNA-CAP BINDING SITE OF ZIKA METHYLTRANSFERASE. SCI REP V. 7 1632 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
URE B:305;
A:307;
B:307;
A:306;
B:303;
B:306;
B:304;
A:305;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
60.055 C H4 N2 O C(=O)...
CL B:302;
A:303;
A:302;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
IPA A:308;
Invalid;
none;
submit data
60.095 C3 H8 O CC(C)...
KB1 B:301;
A:301;
Valid;
Valid;
none;
none;
Kd = 24.3 uM
475.473 C21 H26 F N7 O5 c1cc(...
NA B:308;
A:309;
Invalid;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ULP 1.55 Å EC: 2.-.-.- STRUCTURE OF THE NS5 METHYLTRANSFERASE FROM ZIKA BOUND TO MS ZIKA VIRUS (STRAIN MR 766) ZIKA FLAVIVIRUS NS5 METHYLTRANSFERASE MS2042 SAM ANALOGHYDROLASE
Ref.: DEVELOPMENT OF A S-ADENOSYLMETHIONINE ANALOG THAT I THE RNA-CAP BINDING SITE OF ZIKA METHYLTRANSFERASE. SCI REP V. 7 1632 2017
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 5M5B - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 5GOZ - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 5GP1 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 5KQR - SAM C15 H22 N6 O5 S C[S@@+](CC....
5 5NJU - SAH C14 H20 N6 O5 S c1nc(c2c(n....
6 5ULP Kd = 24.3 uM KB1 C21 H26 F N7 O5 c1cc(ccc1C....
7 5MRK - SFG C15 H23 N7 O5 c1nc(c2c(n....
8 5NJV - SAM C15 H22 N6 O5 S C[S@@+](CC....
9 5WXB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
10 5KQS - SAM C15 H22 N6 O5 S C[S@@+](CC....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 275 families.
1 2P3L - G3A C20 H27 N10 O17 P3 c1nc(c2c(n....
2 2P41 - G1G C22 H32 N10 O18 P3 Cn1c[n+](c....
3 1L9K - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 5M5B - SAM C15 H22 N6 O5 S C[S@@+](CC....
5 5GOZ - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
6 5GP1 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 5KQR - SAM C15 H22 N6 O5 S C[S@@+](CC....
8 5NJU - SAH C14 H20 N6 O5 S c1nc(c2c(n....
9 5ULP Kd = 24.3 uM KB1 C21 H26 F N7 O5 c1cc(ccc1C....
10 5MRK - SFG C15 H23 N7 O5 c1nc(c2c(n....
11 5NJV - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 5WXB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 5KQS - SAM C15 H22 N6 O5 S C[S@@+](CC....
14 3LKZ - SFG C15 H23 N7 O5 c1nc(c2c(n....
15 3EVG - SAH C14 H20 N6 O5 S c1nc(c2c(n....
16 2PX5 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
17 2PXA - SAH C14 H20 N6 O5 S c1nc(c2c(n....
18 2PX8 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
19 2PX2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
20 2PX4 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
21 5E9Q - SAM C15 H22 N6 O5 S C[S@@+](CC....
22 5EHG - 5O0 C20 H16 Cl N3 O6 S c1cc(cc(c1....
23 5EKX - 2CQ C7 H9 Cl N2 Cc1cc(c(cc....
24 4R8S - SFG C15 H23 N7 O5 c1nc(c2c(n....
25 4CTJ - 3A9 C9 H8 O3 c1cc2c(cc1....
26 4CTK - SAM C15 H22 N6 O5 S C[S@@+](CC....
27 5EC8 - 5LP C15 H14 Cl N3 O3 Cc1ccc(c(c....
28 5EIW - X0V C7 H7 F3 N2 c1cc(c(cc1....
29 3P8Z - SAH C14 H20 N6 O5 S c1nc(c2c(n....
30 5CUQ ic50 = 7.7 uM NSC C21 H20 N6 O Cc1cc(c2cc....
31 5EIF - 4M0 C8 H9 N O2 Cc1ccc(c(c....
32 5EHI - 5O3 C20 H17 Cl N4 O5 S c1cc(cc(c1....
33 3P97 - SAM C15 H22 N6 O5 S C[S@@+](CC....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3EVA - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 3EVC - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 3EVF - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 3EVB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
5 3EVD - SAH C14 H20 N6 O5 S c1nc(c2c(n....
6 3EVE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 3ELU - SAM C15 H22 N6 O5 S C[S@@+](CC....
8 3ELW - SAM C15 H22 N6 O5 S C[S@@+](CC....
9 3EMD - SFG C15 H23 N7 O5 c1nc(c2c(n....
10 3ELD - SFG C15 H23 N7 O5 c1nc(c2c(n....
11 3ELY - SAH C14 H20 N6 O5 S c1nc(c2c(n....
12 3EMB - SAM C15 H22 N6 O5 S C[S@@+](CC....
13 2P3L - G3A C20 H27 N10 O17 P3 c1nc(c2c(n....
14 2P41 - G1G C22 H32 N10 O18 P3 Cn1c[n+](c....
15 1L9K - SAH C14 H20 N6 O5 S c1nc(c2c(n....
16 5M5B - SAM C15 H22 N6 O5 S C[S@@+](CC....
17 5GOZ - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
18 5GP1 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
19 5KQR - SAM C15 H22 N6 O5 S C[S@@+](CC....
20 5NJU - SAH C14 H20 N6 O5 S c1nc(c2c(n....
21 5ULP Kd = 24.3 uM KB1 C21 H26 F N7 O5 c1cc(ccc1C....
22 5MRK - SFG C15 H23 N7 O5 c1nc(c2c(n....
23 5NJV - SAM C15 H22 N6 O5 S C[S@@+](CC....
24 5WXB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
25 5KQS - SAM C15 H22 N6 O5 S C[S@@+](CC....
26 3LKZ - SFG C15 H23 N7 O5 c1nc(c2c(n....
27 3EVG - SAH C14 H20 N6 O5 S c1nc(c2c(n....
28 2PX5 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
29 2PXA - SAH C14 H20 N6 O5 S c1nc(c2c(n....
30 2PX8 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
31 2PX2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
32 2PX4 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
33 5E9Q - SAM C15 H22 N6 O5 S C[S@@+](CC....
34 5EHG - 5O0 C20 H16 Cl N3 O6 S c1cc(cc(c1....
35 5EKX - 2CQ C7 H9 Cl N2 Cc1cc(c(cc....
36 4R8S - SFG C15 H23 N7 O5 c1nc(c2c(n....
37 4CTJ - 3A9 C9 H8 O3 c1cc2c(cc1....
38 4CTK - SAM C15 H22 N6 O5 S C[S@@+](CC....
39 5EC8 - 5LP C15 H14 Cl N3 O3 Cc1ccc(c(c....
40 5EIW - X0V C7 H7 F3 N2 c1cc(c(cc1....
41 3P8Z - SAH C14 H20 N6 O5 S c1nc(c2c(n....
42 5CUQ ic50 = 7.7 uM NSC C21 H20 N6 O Cc1cc(c2cc....
43 5EIF - 4M0 C8 H9 N O2 Cc1ccc(c(c....
44 5EHI - 5O3 C20 H17 Cl N4 O5 S c1cc(cc(c1....
45 3P97 - SAM C15 H22 N6 O5 S C[S@@+](CC....
46 3GCZ - SAM C15 H22 N6 O5 S C[S@@+](CC....
47 2WA2 - SAM C15 H22 N6 O5 S C[S@@+](CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KB1; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 KB1 1 1
2 62X 0.673469 0.825
3 K15 0.666667 0.846154
4 SA8 0.638298 0.88
5 OZP 0.623853 0.905405
6 HZ2 0.614679 0.881579
7 KH3 0.605505 0.835443
8 HY8 0.589286 0.881579
9 F0P 0.551724 0.905405
10 SFG 0.55102 0.887324
11 SAI 0.534653 0.890411
12 SAH 0.534653 0.902778
13 EEM 0.524272 0.833333
14 EP4 0.522222 0.789474
15 5X8 0.52 0.875
16 S7M 0.514286 0.833333
17 0UM 0.509259 0.844156
18 5CD 0.505618 0.819444
19 A4D 0.488889 0.783784
20 RAB 0.488636 0.783784
21 XYA 0.488636 0.783784
22 ADN 0.488636 0.783784
23 6RE 0.484536 0.794872
24 MAO 0.48 0.771084
25 5N5 0.477778 0.808219
26 SAM 0.471698 0.833333
27 GJV 0.47 0.78481
28 GSU 0.469027 0.692308
29 DTA 0.468085 0.8
30 N37 0.467213 0.864865
31 MHZ 0.466019 0.771084
32 J7C 0.46 0.805195
33 ZAS 0.459184 0.779221
34 SSA 0.458716 0.655914
35 SMM 0.458716 0.802469
36 SON 0.456311 0.756098
37 KAA 0.45614 0.688172
38 3DH 0.453608 0.786667
39 YAP 0.452991 0.768293
40 M2T 0.452632 0.746835
41 SXZ 0.452174 0.833333
42 CA0 0.451923 0.722892
43 YSA 0.449153 0.673913
44 MTA 0.447917 0.786667
45 KG4 0.447619 0.722892
46 GEK 0.446429 0.866667
47 SRP 0.445455 0.756098
48 AMP 0.444444 0.716049
49 LMS 0.444444 0.637363
50 A 0.444444 0.716049
51 LAD 0.443478 0.783133
52 DSZ 0.442478 0.673913
53 AMO 0.442478 0.756098
54 FA5 0.440678 0.777778
55 5AL 0.440367 0.731707
56 ADX 0.438095 0.637363
57 5CA 0.4375 0.655914
58 D3Y 0.4375 0.826667
59 53H 0.4375 0.621053
60 XAH 0.436975 0.744186
61 BA3 0.436893 0.719512
62 A5A 0.436364 0.641304
63 AOC 0.435644 0.786667
64 5AD 0.433333 0.736111
65 B4P 0.432692 0.719512
66 AP5 0.432692 0.719512
67 ABM 0.431373 0.698795
68 45A 0.431373 0.698795
69 A2D 0.431373 0.719512
70 WAQ 0.431034 0.759036
71 J4G 0.431034 0.768293
72 Y3J 0.430108 0.788732
73 LSS 0.429825 0.642105
74 AN2 0.428571 0.690476
75 A3S 0.428571 0.824324
76 VMS 0.428571 0.62766
77 54H 0.428571 0.62766
78 A7D 0.428571 0.837838
79 9K8 0.42735 0.688172
80 ME8 0.42735 0.744186
81 S4M 0.427184 0.780488
82 AHX 0.426087 0.709302
83 A5D 0.425926 0.8
84 SRA 0.425743 0.682353
85 8LQ 0.424779 0.73494
86 TSB 0.424779 0.634409
87 A12 0.423077 0.714286
88 AP2 0.423077 0.714286
89 G5A 0.422018 0.673913
90 DSH 0.421569 0.853333
91 TYR AMP 0.421488 0.768293
92 8QN 0.421053 0.731707
93 OOB 0.421053 0.753086
94 9ZD 0.421053 0.697674
95 9ZA 0.421053 0.697674
96 ATP 0.420561 0.698795
97 50T 0.420561 0.690476
98 HEJ 0.420561 0.698795
99 A3T 0.420561 0.786667
100 H1Q 0.420561 0.707317
101 9SN 0.420168 0.792683
102 3AM 0.42 0.682927
103 8LH 0.419643 0.714286
104 5AS 0.419048 0.621053
105 ADP 0.419048 0.698795
106 GAP 0.418182 0.743902
107 A3N 0.417476 0.8
108 AQP 0.416667 0.698795
109 5FA 0.416667 0.698795
110 8PZ 0.416667 0.673913
111 0XU 0.416667 0.835616
112 KOY 0.416 0.815789
113 52H 0.415929 0.621053
114 TXA 0.415254 0.714286
115 NB8 0.415254 0.729412
116 ADP MG 0.415094 0.716049
117 AT4 0.415094 0.674419
118 7MD 0.414634 0.744186
119 8LE 0.414414 0.705882
120 DLL 0.413793 0.753086
121 NVA LMS 0.413793 0.652632
122 00A 0.413793 0.780488
123 SAP 0.412844 0.666667
124 AD9 0.412844 0.682353
125 AGS 0.412844 0.666667
126 DAL AMP 0.412281 0.731707
127 F2R 0.412214 0.727273
128 AU1 0.411215 0.682353
129 M33 0.411215 0.690476
130 SO8 0.409091 0.75641
131 VRT 0.409091 0.805195
132 NEC 0.407767 0.76
133 A3G 0.407767 0.837838
134 ACP 0.407407 0.702381
135 3NZ 0.40678 0.794872
136 YLB 0.40625 0.747126
137 YLC 0.40625 0.764706
138 TAT 0.405405 0.674419
139 T99 0.405405 0.674419
140 NSS 0.405172 0.655914
141 4AD 0.405172 0.746988
142 PAJ 0.405172 0.681818
143 YLP 0.404762 0.747126
144 AR6 0.40367 0.719512
145 APR 0.40367 0.719512
146 APC 0.40367 0.714286
147 PRX 0.40367 0.702381
148 PTJ 0.403361 0.689655
149 FYA 0.403361 0.753086
150 1ZZ 0.403361 0.704545
151 JB6 0.403361 0.717647
152 AAT 0.401786 0.807692
153 RBY 0.4 0.73494
154 4YB 0.4 0.695652
155 ADV 0.4 0.73494
156 APC MG 0.4 0.719512
157 ATP MG 0.4 0.716049
158 8X1 0.4 0.670213
159 ADP PO3 0.4 0.716049
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ULP; Ligand: KB1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ulp.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ULP; Ligand: KB1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ulp.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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