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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 39 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 28 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: 211
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 DSH 0.692308 0.914286
6 SXZ 0.692308 0.916667
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 ADN 0.573333 0.84058
19 RAB 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 SMM 0.536842 0.88
28 SSA 0.536842 0.712644
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 A 0.529412 0.763158
36 LMS 0.529412 0.694118
37 AMP 0.529412 0.763158
38 5CA 0.525773 0.712644
39 ME8 0.524752 0.8125
40 M2T 0.52439 0.821918
41 6RE 0.523256 0.824324
42 GJV 0.522727 0.813333
43 AAT 0.515789 0.863014
44 LSS 0.515152 0.696629
45 KAA 0.514852 0.727273
46 J7C 0.511364 0.835616
47 A5A 0.510417 0.697674
48 SON 0.505495 0.805195
49 SRP 0.505155 0.805195
50 F0P 0.504505 0.915493
51 54H 0.5 0.681818
52 VMS 0.5 0.681818
53 ADX 0.5 0.694118
54 CA0 0.5 0.769231
55 AMO 0.5 0.805195
56 5AL 0.5 0.779221
57 KH3 0.5 0.866667
58 NVA LMS 0.49505 0.707865
59 AHX 0.49505 0.753086
60 TSB 0.494949 0.689655
61 53H 0.494949 0.674157
62 G5A 0.494737 0.712644
63 ABM 0.494382 0.74359
64 A2D 0.494382 0.74359
65 ZAS 0.494253 0.808219
66 A6D 0.490196 0.759494
67 8QN 0.49 0.779221
68 GEK 0.49 0.956522
69 GAP 0.489583 0.769231
70 AN2 0.48913 0.734177
71 A3S 0.48913 0.884058
72 S4M 0.488889 0.831169
73 SRA 0.488636 0.746835
74 LAD 0.485437 0.810127
75 52H 0.484848 0.674157
76 A12 0.483516 0.759494
77 BA3 0.483516 0.74359
78 AP2 0.483516 0.759494
79 NEC 0.483146 0.788732
80 AOC 0.483146 0.842857
81 Y3J 0.481481 0.768116
82 VRT 0.479167 0.861111
83 50T 0.478723 0.734177
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 5AS 0.478261 0.655556
87 AP5 0.478261 0.74359
88 A3N 0.477778 0.830986
89 YSA 0.476636 0.712644
90 XAH 0.476636 0.768293
91 0XU 0.473684 0.897059
92 AT4 0.473118 0.7375
93 WAQ 0.471154 0.807692
94 NSS 0.470588 0.712644
95 5AD 0.468354 0.791045
96 AU1 0.468085 0.725
97 M33 0.468085 0.734177
98 MAO 0.467391 0.797468
99 TXA 0.466667 0.759494
100 NB8 0.466667 0.775
101 A3G 0.466667 0.871429
102 3AM 0.465909 0.727273
103 DAL AMP 0.465347 0.779221
104 8X1 0.465347 0.707865
105 A3T 0.463158 0.842857
106 ATP 0.463158 0.74359
107 HEJ 0.463158 0.74359
108 ACP 0.463158 0.746835
109 7D7 0.4625 0.785714
110 LEU LMS 0.461538 0.688889
111 9ZA 0.460784 0.740741
112 9ZD 0.460784 0.740741
113 5FA 0.458333 0.74359
114 AQP 0.458333 0.74359
115 AR6 0.458333 0.766234
116 APC 0.458333 0.759494
117 APR 0.458333 0.766234
118 PRX 0.458333 0.746835
119 F2R 0.457627 0.75
120 IOT 0.456897 0.761905
121 4AD 0.456311 0.794872
122 PAJ 0.456311 0.722892
123 WSA 0.45614 0.72093
124 YAP 0.453704 0.794872
125 8PZ 0.453704 0.712644
126 FA5 0.453704 0.805195
127 ADP PO3 0.453608 0.763158
128 ADV 0.453608 0.782051
129 NVA 2AD 0.453608 0.849315
130 SAP 0.453608 0.728395
131 AGS 0.453608 0.728395
132 RBY 0.453608 0.782051
133 AD9 0.453608 0.725
134 PTJ 0.45283 0.731707
135 MHZ 0.452632 0.797468
136 00A 0.451923 0.740741
137 A3P 0.451613 0.74026
138 YLP 0.451327 0.771084
139 7MD 0.45045 0.768293
140 ALF ADP 0.45 0.707317
141 ADP ALF 0.45 0.707317
142 2VA 0.447917 0.819444
143 OOB 0.446602 0.779221
144 ANP 0.444444 0.725
145 T99 0.444444 0.7375
146 ACQ 0.444444 0.746835
147 TAT 0.444444 0.7375
148 P5A 0.443396 0.719101
149 7D5 0.443182 0.708861
150 A1R 0.442308 0.7625
151 YLC 0.439655 0.790123
152 2AM 0.438202 0.717949
153 DLL 0.438095 0.779221
154 ARG AMP 0.4375 0.759036
155 A22 0.436893 0.734177
156 D3Y 0.436893 0.859155
157 ATF 0.435644 0.716049
158 MYR AMP 0.435185 0.746988
159 80F 0.434426 0.75
160 SO8 0.434343 0.808219
161 OAD 0.433962 0.769231
162 3UK 0.433962 0.769231
163 TAD 0.433628 0.765432
164 25A 0.432692 0.74359
165 6YZ 0.431373 0.746835
166 VO4 ADP 0.431373 0.734177
167 ADP VO4 0.431373 0.734177
168 9SN 0.431193 0.731707
169 TYM 0.431034 0.805195
170 B5V 0.429907 0.759494
171 PR8 0.429907 0.8
172 ADQ 0.428571 0.746835
173 YLB 0.42735 0.771084
174 9K8 0.425926 0.67033
175 1ZZ 0.425926 0.746988
176 FYA 0.425926 0.779221
177 3OD 0.425926 0.769231
178 PPS 0.425743 0.674419
179 MAP 0.423077 0.707317
180 A2P 0.421053 0.727273
181 4YB 0.421053 0.735632
182 9X8 0.420561 0.75
183 ADP BMA 0.420561 0.746835
184 TYR AMP 0.419643 0.794872
185 5SV 0.419048 0.731707
186 3NZ 0.416667 0.824324
187 YLA 0.416667 0.771084
188 8Q2 0.415254 0.688889
189 A3R 0.415094 0.7625
190 B5Y 0.414414 0.75
191 B5M 0.414414 0.75
192 48N 0.413793 0.753086
193 LPA AMP 0.413793 0.768293
194 AYB 0.413223 0.761905
195 ACK 0.413043 0.710526
196 QQY 0.413043 0.696203
197 BIS 0.412844 0.719512
198 JB6 0.412844 0.7625
199 PAP 0.41 0.730769
200 DQV 0.408696 0.75641
201 OVE 0.408602 0.7125
202 AMP DBH 0.40708 0.746835
203 4UV 0.40708 0.75
204 3AD 0.406977 0.852941
205 AF3 ADP 3PG 0.40678 0.743902
206 OMR 0.40678 0.738095
207 LAQ 0.405172 0.768293
208 A A 0.40367 0.74359
209 7C5 0.403509 0.789474
210 7MC 0.403361 0.75
211 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 with APoc: 161
This union binding pocket(no: 1) in the query (biounit: 4z4p.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3DAK ANP None
2 3LQV ADE None
3 2NSJ C2R None
4 3QMN A3P None
5 1TZD ADP 1.20482
6 4M6T SAM 1.20482
7 4KS7 X4Z 1.20482
8 2PHN GDP 1.20482
9 3H4V NAP 1.20482
10 5JKG 6LF 1.20482
11 3H4V DVP 1.20482
12 3ICC NAP 1.20482
13 2Z7R STU 1.80723
14 6BXI ANP 1.80723
15 4NFE BEN 2.40964
16 5FFF NAP 2.40964
17 3FHR P4O 2.40964
18 4ZS4 ATP 2.40964
19 3BFF FPM 3.01205
20 1W2D ADP 3.01205
21 3LXK MI1 3.01205
22 2CSN CKI 3.01205
23 5WZE PRO 3.01205
24 2AG5 NAD 3.01205
25 6FHQ DE5 3.44828
26 1O9U ADZ 3.61446
27 3M2W L8I 3.61446
28 1MXH DHF 3.61446
29 1MXH NAP 3.61446
30 6C7Y ADP 3.61446
31 2VZ0 NAP 3.61446
32 2VZ0 D64 3.61446
33 4L2I NAD 3.61446
34 4LH7 1X8 3.61446
35 4CLO NAP 3.61446
36 3JQ9 NAP 3.61446
37 4CLR NAP 3.61446
38 5K6A NAP 3.61446
39 3BMO NAP 3.61446
40 5JDC NAP 3.61446
41 5WO4 B7V 3.61446
42 4CM8 NAP 3.61446
43 3BMN NAP 3.61446
44 5UAV NDP 3.61446
45 3WVR AMP 3.61446
46 4Y0X ADP 3.61446
47 4CM9 NAP 3.61446
48 4CME NAP 3.61446
49 3JQ8 NAP 3.61446
50 3BMQ NAP 3.61446
51 2WD7 NAP 3.61446
52 1HFE CYS 3.61446
53 4CM4 NAP 3.61446
54 4O0L NDP 3.61446
55 5JDI NAP 3.61446
56 5JCJ NAP 3.61446
57 3JQA NAP 3.61446
58 3JQF NAP 3.61446
59 3JQ7 NAP 3.61446
60 3JQG NAP 3.61446
61 4CMI NAP 3.61446
62 5UAV TFB 3.61446
63 5HVJ ANP 4.21687
64 2OWZ CIT 4.21687
65 4CS9 AMP 4.21687
66 2IF8 ADP 4.21687
67 3RI1 3RH 4.21687
68 1U59 STU 4.21687
69 4YZN 4K5 4.21687
70 5J5R 6G1 4.21687
71 5J5R IMP 4.21687
72 3HAV ATP 4.21687
73 5HCY 60D 4.21687
74 3RKR NAP 4.21687
75 4USF 6UI 4.21687
76 1SQS TLA 4.21687
77 4CC6 L5Y 4.21687
78 5XFV FMN 4.21687
79 1FUT 2GP 4.71698
80 1RDS GPC 4.7619
81 1RGE 2GP 4.81928
82 4QMN DB8 4.81928
83 3BZ3 YAM 4.81928
84 5LI1 ANP 4.81928
85 3GDN HBX 4.81928
86 1GPJ CIT 5.19802
87 1S68 AMP 5.42169
88 2JK0 ASP 5.42169
89 2XK9 XK9 5.42169
90 6E8I PTR 5.42169
91 2PUL ACP 5.42169
92 6GBC AMP 5.42169
93 3GGF GVD 5.42169
94 3KN5 ANP 5.42169
95 3FHI ANP 5.84416
96 4K33 ACP 6.0241
97 5F90 LMR 6.62651
98 5F90 GLA GAL 6.62651
99 2BNF UTP 6.62651
100 5ACM MBT 7.20721
101 3DGY 2GP 7.2165
102 3QXY SAM 7.22892
103 3LXN MI1 7.22892
104 3QWI NAP 7.22892
105 3QWI CUE 7.22892
106 3S6X SIA GAL BGC 7.22892
107 3H9R TAK 7.33945
108 5TA6 79D 7.82123
109 3E5A VX6 7.83133
110 4LHD GLY 7.83133
111 5TO8 7FM 8.43373
112 2FWP CIT 8.43373
113 4FE2 ADP 8.43373
114 2FWP ICR 8.43373
115 5JZJ AN2 8.75421
116 2H21 SAM 9.03614
117 4A4X JUP 9.03614
118 4XT8 NAP 9.03614
119 3NW7 LGV 9.03614
120 4FL3 ANP 9.63855
121 2VSS V55 9.63855
122 6AC9 ANP 10.241
123 4PNI KQQ 10.241
124 5MW8 ATP 10.8434
125 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 10.8434
126 2JDR L20 10.8434
127 3PN1 IVH 11.4458
128 2FSH ANP 11.4458
129 2XOC ADP 11.4458
130 6FL8 ADP 11.4458
131 6FL8 TIY 11.4458
132 3PTG 932 11.4458
133 2VZ6 FEF 12.0482
134 2VN9 GVD 12.0482
135 4ORM FMN 12.0482
136 4ORM ORO 12.0482
137 4ORM 2V6 12.0482
138 3X01 AMP 12.0482
139 1JA9 NDP 12.6506
140 3SJ7 NDP 12.6506
141 2O0J ADP 12.6506
142 4YZC STU 12.6506
143 3GQI ACP 13.8554
144 2A19 ANP 13.8554
145 4N70 2HX 14.4578
146 3N71 SFG 15.6627
147 5MBX SP5 15.6627
148 5MBX FAD 15.6627
149 3AKK ADP 16.8675
150 4PZ6 GMP 18.0723
151 3DLS ADP 18.0723
152 5DEY 59T 18.0723
153 5OES ADP 18.6747
154 4RPL FAD 19.2771
155 5XVG 8FX 19.2771
156 1OBD ATP 21.6867
157 3VSV XYS 26.506
158 5CZY SAM 37.3494
159 3KMT SAH 44.5378
160 5T0K SAM 48.1928
161 5JIY SAM 48.1928
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