Receptor
PDB id Resolution Class Description Source Keywords
4Z4P 2.2 Å EC: 2.1.1.43 STRUCTURE OF THE MLL4 SET DOMAIN HOMO SAPIENS TRANSFERASE SET DOMAIN METHYLTRANSFERASE
Ref.: EVOLVING CATALYTIC PROPERTIES OF THE MLL FAMILY SET STRUCTURE V. 23 1921 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAH A:5602;
Valid;
none;
submit data
384.411 C14 H20 N6 O5 S c1nc(...
ZN A:5601;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Z4P 2.2 Å EC: 2.1.1.43 STRUCTURE OF THE MLL4 SET DOMAIN HOMO SAPIENS TRANSFERASE SET DOMAIN METHYLTRANSFERASE
Ref.: EVOLVING CATALYTIC PROPERTIES OF THE MLL FAMILY SET STRUCTURE V. 23 1921 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 4Z4P - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4Z4P - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4Z4P - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 2W5Z - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 2W5Y - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAH; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 SAH 1 1
2 5X8 0.759494 0.969697
3 A7D 0.734177 0.926471
4 TT8 0.709302 0.970588
5 SXZ 0.692308 0.916667
6 DSH 0.692308 0.914286
7 DTA 0.666667 0.857143
8 3DH 0.662338 0.869565
9 S8M 0.655556 0.901408
10 SFG 0.635294 0.954545
11 SA8 0.62069 0.915493
12 EEM 0.617977 0.890411
13 MTA 0.615385 0.869565
14 SAI 0.613636 0.955882
15 S7M 0.586957 0.916667
16 36A 0.586538 0.90411
17 K15 0.583333 0.878378
18 RAB 0.573333 0.84058
19 ADN 0.573333 0.84058
20 XYA 0.573333 0.84058
21 62X 0.572917 0.855263
22 5CD 0.571429 0.852941
23 0UM 0.5625 0.876712
24 5N5 0.558442 0.84058
25 A4D 0.551282 0.867647
26 SAM 0.537634 0.916667
27 SSA 0.536842 0.712644
28 SMM 0.536842 0.88
29 KB1 0.534653 0.902778
30 A5D 0.532609 0.857143
31 SIB 0.53125 0.928571
32 EP4 0.530864 0.819444
33 DSZ 0.530612 0.732558
34 GSU 0.53 0.752941
35 AMP 0.529412 0.763158
36 A 0.529412 0.763158
37 5CA 0.525773 0.712644
38 ME8 0.524752 0.8125
39 M2T 0.52439 0.821918
40 6RE 0.523256 0.824324
41 GJV 0.522727 0.813333
42 AAT 0.515789 0.863014
43 LSS 0.515152 0.696629
44 KAA 0.514852 0.727273
45 J7C 0.511364 0.835616
46 A5A 0.510417 0.697674
47 SON 0.505495 0.805195
48 SRP 0.505155 0.805195
49 5AL 0.5 0.779221
50 VMS 0.5 0.681818
51 KH3 0.5 0.866667
52 ADX 0.5 0.694118
53 CA0 0.5 0.769231
54 AMP MG 0.5 0.74359
55 AMO 0.5 0.805195
56 54H 0.5 0.681818
57 AHX 0.49505 0.753086
58 TSB 0.494949 0.689655
59 53H 0.494949 0.674157
60 G5A 0.494737 0.712644
61 A2D 0.494382 0.74359
62 ABM 0.494382 0.74359
63 ZAS 0.494253 0.808219
64 A6D 0.490196 0.759494
65 8QN 0.49 0.779221
66 GEK 0.49 0.956522
67 GAP 0.489583 0.769231
68 A3S 0.48913 0.884058
69 AN2 0.48913 0.734177
70 S4M 0.488889 0.831169
71 SRA 0.488636 0.746835
72 LAD 0.485437 0.810127
73 52H 0.484848 0.674157
74 A12 0.483516 0.759494
75 BA3 0.483516 0.74359
76 AP2 0.483516 0.759494
77 AOC 0.483146 0.842857
78 NEC 0.483146 0.788732
79 Y3J 0.481481 0.768116
80 NVA LMS 0.480392 0.696629
81 VRT 0.479167 0.861111
82 50T 0.478723 0.734177
83 5AS 0.478261 0.655556
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 AP5 0.478261 0.74359
87 A3N 0.477778 0.830986
88 YSA 0.476636 0.712644
89 XAH 0.476636 0.768293
90 0XU 0.473684 0.897059
91 WAQ 0.471154 0.807692
92 NSS 0.470588 0.712644
93 5AD 0.468354 0.791045
94 ADP MG 0.468085 0.734177
95 AU1 0.468085 0.725
96 M33 0.468085 0.734177
97 MAO 0.467391 0.797468
98 TXA 0.466667 0.759494
99 A3G 0.466667 0.871429
100 NB8 0.466667 0.775
101 3AM 0.465909 0.727273
102 DAL AMP 0.465347 0.779221
103 ATP 0.463158 0.74359
104 ADP BEF 0.463158 0.716049
105 A3T 0.463158 0.842857
106 BEF ADP 0.463158 0.716049
107 ACP 0.463158 0.746835
108 7D7 0.4625 0.785714
109 LEU LMS 0.461538 0.677778
110 APC 0.458333 0.759494
111 AQP 0.458333 0.74359
112 APR 0.458333 0.766234
113 PRX 0.458333 0.746835
114 AR6 0.458333 0.766234
115 5FA 0.458333 0.74359
116 IOT 0.456897 0.761905
117 4AD 0.456311 0.794872
118 PAJ 0.456311 0.722892
119 WSA 0.45614 0.72093
120 FA5 0.453704 0.805195
121 YAP 0.453704 0.794872
122 RBY 0.453608 0.782051
123 ADV 0.453608 0.782051
124 ADP PO3 0.453608 0.763158
125 AD9 0.453608 0.725
126 SAP 0.453608 0.728395
127 AGS 0.453608 0.728395
128 PTJ 0.45283 0.731707
129 MHZ 0.452632 0.797468
130 00A 0.451923 0.740741
131 A3P 0.451613 0.74026
132 YLP 0.451327 0.771084
133 7MD 0.45045 0.768293
134 ALF ADP 0.45 0.707317
135 ADP ALF 0.45 0.707317
136 ATP MG 0.44898 0.734177
137 2VA 0.447917 0.819444
138 OOB 0.446602 0.779221
139 ANP 0.444444 0.725
140 ACQ 0.444444 0.746835
141 TAT 0.444444 0.7375
142 P5A 0.443396 0.719101
143 7D5 0.443182 0.708861
144 ARG AMP 0.442478 0.759036
145 A1R 0.442308 0.7625
146 YLC 0.439655 0.790123
147 2AM 0.438202 0.717949
148 DLL 0.438095 0.779221
149 A22 0.436893 0.734177
150 D3Y 0.436893 0.859155
151 TYR AMP 0.436364 0.782051
152 ATF 0.435644 0.716049
153 MYR AMP 0.435185 0.746988
154 SO8 0.434343 0.808219
155 3UK 0.433962 0.769231
156 OAD 0.433962 0.769231
157 TAD 0.433628 0.765432
158 25A 0.432692 0.74359
159 ANP MG 0.431373 0.707317
160 VO4 ADP 0.431373 0.734177
161 ADP VO4 0.431373 0.734177
162 9SN 0.431193 0.731707
163 TYM 0.431034 0.805195
164 PR8 0.429907 0.8
165 ADQ 0.428571 0.746835
166 YLB 0.42735 0.771084
167 3OD 0.425926 0.769231
168 FYA 0.425926 0.779221
169 1ZZ 0.425926 0.746988
170 PPS 0.425743 0.674419
171 NVA 2AD 0.424242 0.808219
172 MAP 0.423077 0.707317
173 A2P 0.421053 0.727273
174 4YB 0.421053 0.735632
175 ADP BMA 0.420561 0.746835
176 5SV 0.419048 0.731707
177 3NZ 0.416667 0.824324
178 YLA 0.416667 0.771084
179 48N 0.413793 0.753086
180 LPA AMP 0.413793 0.768293
181 AYB 0.413223 0.761905
182 QQY 0.413043 0.696203
183 ACK 0.413043 0.710526
184 JB6 0.412844 0.7625
185 BIS 0.412844 0.719512
186 PAP 0.41 0.730769
187 OVE 0.408602 0.7125
188 4UV 0.40708 0.75
189 AMP DBH 0.40708 0.746835
190 3AD 0.406977 0.852941
191 AF3 ADP 3PG 0.40678 0.743902
192 OMR 0.40678 0.738095
193 LAQ 0.405172 0.768293
194 A A 0.40367 0.74359
195 7C5 0.403509 0.789474
196 7MC 0.403361 0.75
197 4UU 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Z4P; Ligand: SAH; Similar sites found: 74
This union binding pocket(no: 1) in the query (biounit: 4z4p.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DAK ANP 0.006156 0.40776 None
2 2PHN GDP 0.01189 0.40361 1.20482
3 3H4V NAP 0.0319 0.40257 1.20482
4 5JKG 6LF 0.0266 0.40183 1.20482
5 2Z7R STU 0.006351 0.4128 1.80723
6 4ZS4 ATP 0.006387 0.40901 2.40964
7 3BFF FPM 0.002124 0.44588 3.01205
8 1W2D ADP 0.004777 0.42327 3.01205
9 3LXK MI1 0.009126 0.41338 3.01205
10 1MXH NAP 0.005607 0.43672 3.61446
11 1MXH DHF 0.005871 0.43575 3.61446
12 4L2I NAD 0.0155 0.4207 3.61446
13 3M2W L8I 0.001708 0.41977 3.61446
14 4LH7 1X8 0.007515 0.41598 3.61446
15 3JQ9 NAP 0.01105 0.41346 3.61446
16 4CLO NAP 0.01049 0.41193 3.61446
17 4CLR NAP 0.0124 0.40982 3.61446
18 3BMO NAP 0.01288 0.40904 3.61446
19 5JDC NAP 0.01321 0.40853 3.61446
20 4CM8 NAP 0.01344 0.40817 3.61446
21 3BMQ NAP 0.01434 0.40809 3.61446
22 4CM9 NAP 0.0153 0.40676 3.61446
23 4CME NAP 0.01453 0.40658 3.61446
24 5JDI NAP 0.0162 0.40434 3.61446
25 5HVJ ANP 0.001016 0.47223 4.21687
26 4CS9 AMP 0.005377 0.42668 4.21687
27 3RI1 3RH 0.007481 0.41881 4.21687
28 4YZN 4K5 0.006517 0.414 4.21687
29 5HCY 60D 0.02284 0.40976 4.21687
30 1U59 STU 0.004244 0.40663 4.21687
31 4USF 6UI 0.01107 0.40505 4.21687
32 4QMN DB8 0.02273 0.4031 4.81928
33 5LI1 ANP 0.01156 0.40093 4.81928
34 3GDN HBX 0.04769 0.40072 4.81928
35 2PUL ACP 0.004726 0.41078 5.42169
36 3GGF GVD 0.006454 0.40024 5.42169
37 3FHI ANP 0.01624 0.40029 5.84416
38 4K33 ACP 0.007411 0.40611 6.0241
39 3DGY 2GP 0.01498 0.41034 7.2165
40 3QXY SAM 0.000004902 0.53097 7.22892
41 3LXN MI1 0.00697 0.40917 7.22892
42 5TA6 79D 0.01652 0.40132 7.82123
43 5TO8 7FM 0.01254 0.41872 8.43373
44 4FE2 ADP 0.008459 0.40724 8.43373
45 5JZJ AN2 0.004724 0.41079 8.75421
46 2H21 SAM 0.00001575 0.5357 9.03614
47 4A4X JUP 0.007527 0.41584 9.03614
48 3NW7 LGV 0.03181 0.40433 9.03614
49 4FL3 ANP 0.007599 0.40925 9.63855
50 5MW8 ATP 0.008308 0.40917 10.8434
51 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.03538 0.40872 10.8434
52 2JDR L20 0.03538 0.40872 10.8434
53 2VZ6 FEF 0.006739 0.41184 12.0482
54 3PE2 E1B 0.0289 0.40641 12.0482
55 4ORM FMN 0.04958 0.40615 12.0482
56 4ORM ORO 0.04958 0.40615 12.0482
57 4ORM 2V6 0.04958 0.40615 12.0482
58 3X01 AMP 0.02277 0.40118 12.0482
59 4YZC STU 0.02369 0.40327 12.6506
60 3GQI ACP 0.004009 0.41608 13.8554
61 2A19 ANP 0.007331 0.41439 13.8554
62 4N70 2HX 0.038 0.40206 14.4578
63 3N71 SFG 0.00001086 0.49774 15.6627
64 5MBX FAD 0.02013 0.42188 15.6627
65 5MBX SP5 0.02013 0.42188 15.6627
66 3AKK ADP 0.005889 0.4106 16.8675
67 3DLS ADP 0.005421 0.40406 18.0723
68 5DEY 59T 0.04094 0.4034 18.0723
69 5CZY SAM 0.00001479 0.48817 37.3494
70 3KMT SAH 0.00000112 0.57912 44.5378
71 5T0K SAM 0.000000007635 0.67107 48.1928
72 5JIY SAM 0.000000008157 0.66598 48.1928
73 5M5G VAL MET LEU PRO GLY ARG GLY VAL PRO 0.000006431 0.57764 49.3976
74 5M5G SAH 0.000001114 0.57764 49.3976
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