Receptor
PDB id Resolution Class Description Source Keywords
4M6T 2.5 Å EC: 7.-.-.- STRUCTURE OF HUMAN PAF1 AND LEO1 COMPLEX HOMO SAPIENS PAF1-LEO1 SUBCOMPLEX TRANSCRIPTION ELONGATOR TRANSCRIPTIONREGULATOR
Ref.: STRUCTURAL INSIGHTS INTO PAF1 COMPLEX ASSEMBLY AND BINDING NUCLEIC ACIDS RES. V. 41 10619 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAM A:201;
Valid;
none;
submit data
398.437 C15 H22 N6 O5 S C[S@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M6T 2.5 Å EC: 7.-.-.- STRUCTURE OF HUMAN PAF1 AND LEO1 COMPLEX HOMO SAPIENS PAF1-LEO1 SUBCOMPLEX TRANSCRIPTION ELONGATOR TRANSCRIPTIONREGULATOR
Ref.: STRUCTURAL INSIGHTS INTO PAF1 COMPLEX ASSEMBLY AND BINDING NUCLEIC ACIDS RES. V. 41 10619 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4M6T - SAM C15 H22 N6 O5 S C[S@@+](CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 4M6T - SAM C15 H22 N6 O5 S C[S@@+](CC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4M6T - SAM C15 H22 N6 O5 S C[S@@+](CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAM; Similar ligands found: 192
No: Ligand ECFP6 Tc MDL keys Tc
1 SAM 1 1
2 SMM 0.792683 0.96
3 S4M 0.6875 0.909091
4 S7M 0.670455 0.945946
5 M2T 0.636364 0.878378
6 GEK 0.612903 0.931507
7 SAI 0.571429 0.878378
8 XYA 0.565789 0.773333
9 ADN 0.565789 0.773333
10 RAB 0.565789 0.773333
11 5CD 0.564103 0.783784
12 EP4 0.5625 0.826667
13 SA8 0.56044 0.945205
14 SFG 0.555556 0.875
15 5X8 0.555556 0.888889
16 5N5 0.551282 0.773333
17 A4D 0.544304 0.797297
18 EEM 0.542553 0.945946
19 SAH 0.537634 0.916667
20 DTA 0.536585 0.789474
21 62X 0.535354 0.884615
22 MTA 0.53012 0.875
23 3DH 0.517647 0.849315
24 AMP MG 0.511364 0.710843
25 5AL 0.510417 0.743902
26 VMS 0.510204 0.673913
27 54H 0.510204 0.673913
28 0UM 0.51 0.857143
29 A 0.505747 0.707317
30 AMP 0.505747 0.707317
31 ABM 0.505618 0.753086
32 A5A 0.505155 0.688889
33 DAL AMP 0.50505 0.765432
34 NVA LMS 0.504951 0.725275
35 K15 0.5 0.883117
36 6RE 0.5 0.78481
37 5AD 0.5 0.75
38 SSA 0.5 0.684783
39 SON 0.5 0.746988
40 SRP 0.5 0.746988
41 LSS 0.49505 0.706522
42 CA0 0.494624 0.714286
43 A12 0.494505 0.705882
44 AP2 0.494505 0.705882
45 ME8 0.490385 0.841463
46 5CA 0.49 0.684783
47 TSB 0.49 0.681319
48 53H 0.49 0.666667
49 ACP 0.489362 0.694118
50 5AS 0.48913 0.648936
51 ADP 0.48913 0.690476
52 A2D 0.488889 0.690476
53 J7C 0.488889 0.772152
54 ZAS 0.488636 0.769231
55 8QN 0.485149 0.743902
56 GAP 0.484536 0.73494
57 AN2 0.483871 0.682353
58 A3S 0.483871 0.813333
59 A7D 0.483871 0.851351
60 GJV 0.483516 0.775
61 SRA 0.483146 0.694118
62 LAD 0.480769 0.752941
63 KAA 0.480769 0.698925
64 GSU 0.480769 0.722222
65 AMO 0.480392 0.746988
66 DSZ 0.480392 0.703297
67 52H 0.48 0.666667
68 ADP MG 0.478723 0.702381
69 M33 0.478723 0.722892
70 MAO 0.478261 0.82716
71 BA3 0.478261 0.690476
72 AOC 0.477778 0.776316
73 DSH 0.477778 0.842105
74 NEC 0.477778 0.75
75 SXZ 0.47619 0.894737
76 AHX 0.475728 0.701149
77 Y3J 0.47561 0.706667
78 G5A 0.474227 0.684783
79 A3T 0.473684 0.8
80 ADP BEF 0.473684 0.686047
81 BEF ADP 0.473684 0.686047
82 B4P 0.473118 0.690476
83 AP5 0.473118 0.690476
84 A3N 0.472527 0.766234
85 KB1 0.471698 0.833333
86 LEU LMS 0.471154 0.706522
87 APC 0.46875 0.705882
88 PRX 0.46875 0.73494
89 PAJ 0.466019 0.712644
90 4AD 0.466019 0.759036
91 RBY 0.463918 0.72619
92 ADP PO3 0.463918 0.728395
93 ADV 0.463918 0.72619
94 ADX 0.463158 0.666667
95 MHZ 0.463158 0.82716
96 AU1 0.463158 0.674419
97 YAP 0.462963 0.738095
98 TXA 0.462264 0.72619
99 NB8 0.462264 0.72093
100 A3G 0.461538 0.802632
101 VRT 0.459184 0.842105
102 ATP MG 0.459184 0.702381
103 YSA 0.458716 0.684783
104 XAH 0.458716 0.715909
105 50T 0.458333 0.682353
106 ATP 0.458333 0.690476
107 7D7 0.45679 0.723684
108 ANP MG 0.455446 0.678161
109 KH3 0.455357 0.871795
110 ACQ 0.454545 0.694118
111 AQP 0.453608 0.690476
112 5FA 0.453608 0.690476
113 AR6 0.453608 0.710843
114 APR 0.453608 0.710843
115 NSS 0.451923 0.703297
116 FA5 0.449541 0.746988
117 AGS 0.44898 0.678161
118 SAP 0.44898 0.678161
119 A5D 0.44898 0.789474
120 AD9 0.44898 0.674419
121 PTJ 0.448598 0.72093
122 YLB 0.448276 0.758621
123 YLP 0.447368 0.738636
124 D3Y 0.446602 0.792208
125 ADP ALF 0.445545 0.678161
126 ALF ADP 0.445545 0.678161
127 TYR AMP 0.445455 0.746988
128 MYR AMP 0.444444 0.776471
129 3AM 0.444444 0.674699
130 OAD 0.443396 0.73494
131 2VA 0.443299 0.779221
132 OOB 0.442308 0.722892
133 S8M 0.442308 0.831169
134 ADP VO4 0.441176 0.702381
135 VO4 ADP 0.441176 0.702381
136 ANP 0.44 0.674419
137 TAT 0.44 0.686047
138 WAQ 0.439252 0.75
139 ARG AMP 0.438596 0.727273
140 YLC 0.435897 0.755814
141 AAT 0.435644 0.797468
142 3OD 0.435185 0.73494
143 1ZZ 0.435185 0.755814
144 NVA 2AD 0.434343 0.815789
145 DLL 0.433962 0.722892
146 00A 0.433962 0.689655
147 7MD 0.433628 0.715909
148 ATF 0.431373 0.666667
149 SO8 0.43 0.792208
150 3UK 0.429907 0.714286
151 A6D 0.429907 0.72619
152 5SV 0.428571 0.741176
153 AMP DBH 0.428571 0.714286
154 WSA 0.42735 0.692308
155 TYM 0.42735 0.746988
156 9SN 0.427273 0.681818
157 AHZ 0.426087 0.755814
158 A A 0.425926 0.710843
159 3NZ 0.425926 0.807692
160 P5A 0.425926 0.691489
161 PR8 0.425926 0.744186
162 A1R 0.424528 0.709302
163 2A5 0.424242 0.674419
164 7MC 0.423729 0.719101
165 7D5 0.422222 0.658824
166 FYA 0.422018 0.722892
167 JB6 0.422018 0.709302
168 AYB 0.421488 0.75
169 PLP AAD 0.419355 0.764045
170 A22 0.419048 0.682353
171 MAP 0.419048 0.659091
172 2AM 0.417582 0.666667
173 TAD 0.417391 0.712644
174 A3P 0.416667 0.686747
175 ADP BMA 0.416667 0.714286
176 25A 0.415094 0.690476
177 YLA 0.413223 0.719101
178 ADQ 0.411215 0.694118
179 48N 0.410256 0.72093
180 0XU 0.41 0.824324
181 NAD IBO 0.406504 0.717647
182 7D3 0.40625 0.643678
183 PAP 0.405941 0.678571
184 OVE 0.404255 0.662791
185 4UV 0.403509 0.697674
186 ALF ADP 3PG 0.403361 0.712644
187 AF3 ADP 3PG 0.403361 0.712644
188 LA8 ALF 3PG 0.403361 0.712644
189 3AD 0.402299 0.783784
190 CMP 0.402062 0.691358
191 2BA 0.402062 0.682927
192 7C5 0.4 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M6T; Ligand: SAM; Similar sites found: 65
This union binding pocket(no: 1) in the query (biounit: 4m6t.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HP0 NOJ NAG NAG NAG 0.01288 0.42186 None
2 1I3U RR1 0.02145 0.40583 None
3 2Q1W NAD 0.04888 0.40119 1.63934
4 1QSR ACO 0.04264 0.40516 1.85185
5 4MIB 28M 0.02271 0.43421 2.18579
6 2G5C NAD 0.03198 0.4089 2.18579
7 5IQD GNP 0.01086 0.44484 2.73224
8 5IQD RIO 0.01131 0.44484 2.73224
9 4B74 1LH 0.01152 0.43175 2.73224
10 4C2X NHW 0.02559 0.42705 2.73224
11 4JF5 FLC 0.003801 0.44119 3.27869
12 1OF8 G3P 0.009634 0.42761 3.27869
13 1YKJ FAD 0.04076 0.41113 3.27869
14 2XTZ GSP 0.03871 0.40436 3.27869
15 3ZQ6 ADP ALF 0.03109 0.40397 3.27869
16 4L3L 5FI 0.01468 0.43802 3.82514
17 5GXU FAD 0.009366 0.42237 3.82514
18 3CX8 GSP 0.02639 0.41535 3.82514
19 1KUV CA5 0.0424 0.41305 3.82514
20 2H21 SAM 0.02609 0.4069 3.82514
21 5VA6 SAH 0.02716 0.40223 3.82514
22 3ORF NAD 0.03118 0.4195 3.98406
23 3F5O UOC COA 0.02601 0.41096 4.05405
24 5H86 BCO 0.006121 0.45578 4.16667
25 4EUE NAI 0.005811 0.46508 4.30622
26 1EQ2 ADQ 0.003659 0.4643 4.37158
27 2X6T ADP BMA 0.003671 0.46358 4.37158
28 2CNE DFJ 0.01269 0.44428 4.37158
29 3QKT ANP 0.01225 0.43518 4.37158
30 4L2I FAD 0.02473 0.41265 4.37158
31 4AZW ATP 0.01833 0.41182 4.37158
32 1SVK ALF GDP 0.04032 0.4032 4.37158
33 4F07 FAD 0.02942 0.40087 4.37158
34 2ZPA ADP 0.008857 0.44005 4.91803
35 2ZPA ACO 0.02638 0.40611 4.91803
36 5NJI 8Z2 0.02966 0.40475 4.91803
37 1AZT GSP 0.0447 0.40219 4.91803
38 1F2U ATP 0.01898 0.42695 5.40541
39 2IV2 MGD 0.03005 0.41197 5.46448
40 4B2Z P5S 0.04976 0.40126 5.46448
41 2CNT COA 0.01404 0.42298 5.625
42 3IO3 ADP 0.02879 0.40117 6.01093
43 5G3N X28 0.01233 0.42662 6.29921
44 5VZ0 ADP 0.008025 0.43129 6.55738
45 3KTA AP5 0.02427 0.41697 6.55738
46 4YHB FAD 0.03648 0.40547 6.55738
47 4K49 HFQ 0.0192 0.43093 6.61765
48 3BC1 GNP 0.0258 0.40219 6.77966
49 2JL1 NAP 0.02314 0.4052 7.10383
50 1E96 GTP 0.04315 0.4021 7.10383
51 1TAD GDP 0.03927 0.40202 7.10383
52 1XNG DND 0.04934 0.40101 7.65027
53 1NRJ GTP 0.02259 0.41326 8.19672
54 2QTV GNP 0.03595 0.40217 8.19672
55 2NGR GDP 0.02419 0.40387 8.74317
56 5GS9 ARG 0.02908 0.40091 9.49555
57 3DLA NXX 0.02275 0.41823 9.83607
58 1YQS BSA 0.009266 0.45775 10.3825
59 5UIJ TYD 0.02755 0.41831 10.3825
60 1WWZ ACO 0.02626 0.41546 10.6918
61 2YNC YNC 0.02899 0.41759 10.929
62 2EFE GNH 0.02166 0.40367 11.4754
63 2BKK ADP 0.006525 0.42716 14.2077
64 2H04 4UN 0.004501 0.44532 15.847
65 1V8K ANP 0.01114 0.41639 15.847
Pocket No.: 2; Query (leader) PDB : 4M6T; Ligand: SAM; Similar sites found: 129
This union binding pocket(no: 2) in the query (biounit: 4m6t.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TMK T5A 0.00004199 0.46512 None
2 3KPE TM3 0.004631 0.45195 None
3 4Q3F TLA 0.0135 0.4296 None
4 1OGD RIP 0.01615 0.41604 None
5 2DWU DGL 0.01476 0.41337 None
6 1G8S MET 0.04039 0.40653 None
7 1O6B ADP 0.0002546 0.40313 None
8 2BZ1 TAU 0.003284 0.50062 1.63934
9 4B9E FAH 0.002615 0.47072 1.63934
10 2HMT NAI 0.0001103 0.4158 1.63934
11 5A2J ALA PRO ASP THR ARG PRO 0.01531 0.44194 2.18579
12 3VCA PRO 0.0003511 0.49435 2.73224
13 4M7F BM3 0.0007698 0.47555 2.73224
14 4LTN NAI 0.00001073 0.4424 2.73224
15 1PEA ACM 0.01465 0.43964 2.73224
16 1QO0 BMD 0.01615 0.42584 2.73224
17 1NXJ TLA 0.00776 0.4073 2.73224
18 4Q3S X7A 0.001754 0.40543 2.73224
19 1NXJ GLV 0.02636 0.40229 2.73224
20 2ZO9 MLI 0.01006 0.41423 2.91971
21 2FGQ MLT 0.003005 0.46096 3.27869
22 3LTW HLZ 0.008141 0.44018 3.27869
23 3K9W 4PS 0.0005816 0.42437 3.27869
24 3K9W ADE 0.0005816 0.42437 3.27869
25 3ZGE ASP 0.04019 0.41681 3.27869
26 2JBH 5GP 0.01751 0.41012 3.27869
27 1Z44 FMN 0.009426 0.40949 3.27869
28 1V5F FAD 0.009651 0.40199 3.27869
29 1V5F TPP 0.009651 0.40199 3.27869
30 4BPM GSH 0.001713 0.40577 3.37079
31 2PMP C5P 0.00144 0.44223 3.75
32 3PHQ KDO 0.0007273 0.55266 3.82514
33 2NZ2 ASP 0.0001785 0.50406 3.82514
34 3TKA CTN 0.00398 0.50208 3.82514
35 3K3G MMU 0.0007737 0.4787 3.82514
36 5T63 ALA ALA ALA ALA 0.00009707 0.45847 3.82514
37 1I2B UPG 0.0003928 0.43966 3.82514
38 1I2B USQ 0.0003928 0.43966 3.82514
39 1I2B NAD 0.0003928 0.43966 3.82514
40 3ZPG 5GP 0.02071 0.43832 3.82514
41 2WIC GNP 0.0004712 0.42915 3.82514
42 1AX2 NDG GAL 0.01272 0.42073 3.82514
43 1WVC CTP 0.0006238 0.41843 3.82514
44 1F5F DHT 0.00713 0.40694 3.82514
45 3B9Z CO2 0.04926 0.4023 3.82514
46 1S8F GDP 0.01332 0.40345 3.9548
47 3I8T LBT 0.004084 0.44298 4.26829
48 1A5Z OXM 0.0002267 0.53288 4.37158
49 1NU4 MLA 0.0007389 0.47017 4.37158
50 1A5Z FBP 0.0003646 0.44696 4.37158
51 4C25 13P 0.0003188 0.41911 4.37158
52 2BLE 5GP 0.0002081 0.4178 4.37158
53 1BGV GLU 0.0001218 0.40423 4.37158
54 1ZJ6 G3D 0.01932 0.40047 4.37158
55 2Q37 3AL 0.009197 0.43216 4.41989
56 1BTN I3P 0.01906 0.46178 4.71698
57 3F81 STT 0.003712 0.47842 4.91803
58 5DRN 5CT 0.01472 0.44999 4.91803
59 4C2G ALA ALA ALA ALA 0.00284 0.44467 4.91803
60 3L6R MLI 0.009759 0.4423 4.91803
61 1XMV ADP 0.00001503 0.44192 4.91803
62 1FX8 BOG 0.001203 0.43636 4.91803
63 1Y7P RIP 0.02324 0.42923 4.91803
64 3VGL BGC 0.000157 0.42839 4.91803
65 3VOZ 04A 0.002498 0.42429 4.91803
66 4RJK PYR 0.03447 0.4203 4.91803
67 1FNZ A2G 0.002102 0.41241 4.91803
68 4AP9 1PS 0.003609 0.41094 4.91803
69 1QH9 LAC 0.03991 0.40678 4.91803
70 4HZO COA 0.03259 0.40219 4.91803
71 2GJ3 FAD 0.001366 0.40499 5
72 1JGS SAL 0.04697 0.43269 5.07246
73 1OFH ADP 0.0003684 0.41019 5.17241
74 1UGX GAL MGC 0.000108 0.43328 5.26316
75 1Y0L HAN 0.001038 0.51825 5.46448
76 4LO6 SIA GAL 0.001613 0.48499 5.46448
77 1W55 C 0.00005054 0.42471 5.46448
78 1T26 NAI 0.0008498 0.41895 5.46448
79 1T26 GBD 0.0008498 0.41895 5.46448
80 4HPP GLU 0.0001036 0.41449 5.46448
81 2ET1 GLV 0.0001203 0.40437 5.47264
82 1JN2 SFP 0.0005249 0.45979 6.01093
83 1IZC PYR 0.00009107 0.45943 6.01093
84 4KGM ATP 0.002258 0.43898 6.01093
85 3QDY CBS 0.01681 0.43052 6.01093
86 2ZWS PLM 0.0008344 0.53535 6.55738
87 4WVH ASP HIS ASP ALA HIS ALA 0.002355 0.44823 6.55738
88 1SC3 MLI 0.04579 0.41384 6.81818
89 4PNO U5P 0.0000516 0.50014 6.94444
90 1SAZ ACP 0.000001386 0.49067 7.10383
91 3NOJ PYR 0.002221 0.4578 7.14286
92 3S9K CIT 0.04249 0.43077 7.62712
93 1E4I NFG 0.000178 0.43375 7.65027
94 4M5P MLA 0.04366 0.42722 7.65027
95 2WMO GTP 0.01558 0.4007 7.65027
96 1NVU GTP 0.00002749 0.43801 7.83133
97 2CCV A2G 0.00003683 0.45947 7.92079
98 1O9U ADZ 0.002246 0.4901 8.19672
99 1JQ5 NAD 0.00006978 0.46477 8.19672
100 5DS8 GLY 5CT GLY ALA 0.005082 0.46338 8.19672
101 4O8A 2OP 0.03319 0.42722 8.19672
102 5DTF 5CT 0.02988 0.42654 8.19672
103 3PMA SCR 0.03259 0.40219 8.19672
104 2IZ1 ATR 0.008906 0.4383 8.74317
105 3MD0 GDP 0.00777 0.42558 8.74317
106 1GSA ADP 0.00008418 0.41888 8.74317
107 4AF0 MOA 0.00117 0.41434 8.74317
108 1ML4 PAL 0.003057 0.41181 8.74317
109 1A8S PPI 0.01409 0.40809 8.74317
110 2HVK TBA 0.00006852 0.53962 8.96226
111 4DN8 BMA 0.001141 0.48112 8.97436
112 1Y1A GSH 0.004431 0.49601 9.28962
113 1DXY COI 0.03762 0.42426 9.28962
114 5D6C 57S 0.008449 0.46322 10.929
115 3FN0 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.01783 0.42377 10.929
116 1GPJ CIT 0.03599 0.40898 10.929
117 2Q8M AMP 0.0121 0.40889 10.929
118 2OWZ CIT 0.03921 0.40716 10.929
119 1LNX URI 0.02127 0.41062 11.1111
120 4WBD ADP 0.03745 0.41304 11.4754
121 4E28 9MZ 0.03981 0.40683 12.5683
122 1ZFJ IMP 0.0001929 0.43917 13.1148
123 2GN2 C5P 0.0009334 0.44055 13.6612
124 1LDM OXM 0.003153 0.4377 13.6612
125 4N69 SER 0.003827 0.45592 14.7541
126 1H16 DTL 0.01767 0.44203 17.4863
127 1YOA FMN 0.04563 0.43344 18.239
128 1TV5 ORO 0.001713 0.43261 19.1257
129 3EJ0 11X 0.02276 0.41149 22.4044
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