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Receptor
PDB id Resolution Class Description Source Keywords
4O4K 2.1 Å EC: 7.-.-.- DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DIRECTED BY MRE11 NUCLEASE ACTIVITIES THERMOTOGA MARITIMA DNA REPAIR DNA DOUBLE-STRAND BREAK REPAIR THERMOPHILIC MRE11REPAIR DNA DOUBLE-STRAND BREAK REPAIR DNA BINDING PROTEIN-COMPLEX
Ref.: DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DI DISTINCT MRE11 NUCLEASE ACTIVITIES. MOL.CELL V. 53 7 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:402;
B:401;
B:402;
A:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
2PK A:403;
B:403;
Valid;
Valid;
none;
none;
submit data
222.264 C10 H10 N2 O2 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O4K 2.1 Å EC: 7.-.-.- DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DIRECTED BY MRE11 NUCLEASE ACTIVITIES THERMOTOGA MARITIMA DNA REPAIR DNA DOUBLE-STRAND BREAK REPAIR THERMOPHILIC MRE11REPAIR DNA DOUBLE-STRAND BREAK REPAIR DNA BINDING PROTEIN-COMPLEX
Ref.: DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DI DISTINCT MRE11 NUCLEASE ACTIVITIES. MOL.CELL V. 53 7 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4O24 - 2Q0 C14 H17 N O2 S2 CC(C)CN1C(....
2 6ASC - BU7 C14 H15 N O2 S2 CCCCN1C(=O....
3 4O4K - 2PK C10 H10 N2 O2 S c1cc(ccc1C....
4 4O5G - 2PV C10 H11 N3 O S c1cc(ccc1C....
5 4O43 - 2PW C14 H17 N O2 S2 CC[C@@H](C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4O24 - 2Q0 C14 H17 N O2 S2 CC(C)CN1C(....
2 6ASC - BU7 C14 H15 N O2 S2 CCCCN1C(=O....
3 4O4K - 2PK C10 H10 N2 O2 S c1cc(ccc1C....
4 4O5G - 2PV C10 H11 N3 O S c1cc(ccc1C....
5 4O43 - 2PW C14 H17 N O2 S2 CC[C@@H](C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4O24 - 2Q0 C14 H17 N O2 S2 CC(C)CN1C(....
2 6ASC - BU7 C14 H15 N O2 S2 CCCCN1C(=O....
3 4O4K - 2PK C10 H10 N2 O2 S c1cc(ccc1C....
4 4O5G - 2PV C10 H11 N3 O S c1cc(ccc1C....
5 4O43 - 2PW C14 H17 N O2 S2 CC[C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2PK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2PK 1 1
2 2PV 0.697674 0.866667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O4K; Ligand: 2PK; Similar sites found with APoc: 211
This union binding pocket(no: 1) in the query (biounit: 4o4k.bio2) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 4WG0 CHD None
3 1UO5 PIH None
4 4V1F BQ1 None
5 3RET SAL None
6 1U29 I3P None
7 3KP6 SAL None
8 3RET PYR None
9 2Z6D FMN None
10 2GUC MAN None
11 2GUD MAN None
12 2GJ3 FAD None
13 2G2Y MLI 0.974026
14 2VVG ADP 1.19048
15 4IA6 EIC 1.19048
16 4ETZ C2E 1.3468
17 5CXI 5TW 1.47783
18 3HP9 CF1 1.4881
19 3NJQ NJQ 1.5544
20 2Z48 NGA 1.78571
21 3GXO MQA 1.78571
22 1A99 PUT 1.78571
23 3SAO NKN 1.875
24 3O01 DXC 1.94805
25 3ZQE DXC 1.96721
26 5DKK FMN 2.06897
27 2AWN ADP 2.08333
28 3JU6 ARG 2.08333
29 2UW1 GVM 2.08333
30 2ZRU FMN 2.08333
31 6BLD DXJ 2.08333
32 1U6R IOM 2.08333
33 4GK9 MAN BMA MAN MAN MAN 2.15054
34 3VOZ 04A 2.22222
35 1RRC ADP 2.32558
36 4GCZ FMN 2.38095
37 5WJ6 B4A 2.38095
38 2NSX IFM 2.38095
39 2HZL PYR 2.38095
40 3MWL 8OX 2.41546
41 5A5D 5LC 2.42215
42 3AQT RCO 2.44898
43 2HFK E4H 2.50784
44 4UXU MLK 2.75229
45 3JQA DX4 2.77778
46 4CLR FDB 2.77778
47 3JQF AX2 2.77778
48 3JQ7 DX2 2.77778
49 3JQG AX6 2.77778
50 3BMQ AX5 2.77778
51 4URF 1PS 2.82258
52 3KIF GDL 2.83019
53 5LXB 7A9 2.89256
54 5SVV FMN 2.91971
55 2CBZ ATP 2.95359
56 3W5N RAM 2.97619
57 5ZXD ATP 2.97619
58 5OLK DTP 2.97619
59 3AKI AH8 2.97619
60 2GN2 C5P 2.97619
61 5AHS SIN 2.97619
62 2WD7 VGD 2.98507
63 5KAU RHQ 3.0303
64 2XOC ADE 3.06513
65 3L1N PLM 3.09278
66 4DFU QUE 3.10559
67 4EKQ NPO 3.20856
68 4JGP PYR 3.22581
69 1TZD ADP 3.27273
70 4B1V LAB 3.27381
71 4MRP GSH 3.27381
72 4AG5 ADP 3.27381
73 3FXU TSU 3.27869
74 1NBU PH2 3.36134
75 3AB4 THR 3.37079
76 2DTJ THR 3.37079
77 6A20 ADP 3.57143
78 2W90 6PG 3.57143
79 6EK3 OUL 3.61991
80 5CHR 4NC 3.64964
81 5AN1 GSH 3.65297
82 2ARC ARA 3.65854
83 3SJK LYS PRO VAL LEU ARG THR ALA 3.68421
84 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 3.68852
85 5ZJ5 GDP 3.7037
86 3A4M ADP 3.84615
87 1FUR MLT 3.85439
88 2ZWS PLM 3.86905
89 4FRZ ADP 3.86905
90 3P7N FMN 3.87597
91 6ACS CIT 3.87597
92 4O4Z N2O 3.8961
93 2WKQ FMN 3.91566
94 5AZC PGT 4
95 1VR0 3SL 4.04858
96 2JAP J01 4.04858
97 3LRE ADP 4.16667
98 3R9C ECL 4.16667
99 2IF8 ADP 4.16667
100 1L6O SER LEU LYS LEU MET THR THR VAL 4.21053
101 1V6A TRE 4.21687
102 6CB2 OLC 4.43686
103 5OKT 9XK 4.4586
104 1PCA VAL 4.46429
105 1N9L FMN 4.58716
106 3SHR CMP 4.68227
107 3T50 FMN 4.6875
108 3KLL MAL 4.7619
109 1JH7 UVC 4.7619
110 3COB ADP 4.7619
111 4EXO PYR 4.79452
112 5LX9 OLB 4.88599
113 3LA3 2FT 4.93827
114 5A9A UTP 4.93827
115 3AI3 SOE 4.94297
116 3KYQ DPV 5.02513
117 5YW5 ADE 5.02793
118 3RS8 ALA TRP LEU PHE GLU ALA 5.05952
119 4ZW9 GLC 5.05952
120 4ZW9 BGC 5.05952
121 3W54 RNB 5.16717
122 2BHW NEX 5.17241
123 4JX1 CAH 5.30973
124 2NCD ADP 5.35714
125 5X20 AOT 5.44872
126 5XJD 87L 5.45455
127 5C1M OLC 5.6
128 2O1V ADP 5.65476
129 1XZ3 ICF 5.74713
130 3H4S ADP 5.92593
131 4WUJ FMN 6.12245
132 3THR C2F 6.14334
133 1JG9 GLC 6.25
134 1YQT ADP 6.54762
135 5YV5 ADP 6.54762
136 6GG9 FMN 6.79012
137 4UYW H1S 6.84524
138 2D5X L35 6.84932
139 3ZW2 GLA NAG GAL FUC 6.89655
140 6D5H FV7 7.14286
141 6D56 FVM 7.14286
142 6D59 FVJ 7.14286
143 6D55 FWA 7.14286
144 6D5G FVD 7.14286
145 5HCN DAO 7.27969
146 1Z0N BCD 7.29167
147 2WHX ADP 7.44048
148 5UI2 SUC 7.57098
149 1MID LAP 7.69231
150 1ZOY UQ1 7.76699
151 3A76 SPD 7.95455
152 1WD4 AHR 8.03571
153 1N8V BDD 8.03571
154 2F67 12B 8.07453
155 2F62 12M 8.07453
156 2F2T 5IQ 8.07453
157 2OCI TYC 8.26772
158 2PR5 FMN 8.33333
159 5Y02 HBX 8.41121
160 5Y02 MXN 8.41121
161 3A8H TAY 8.49057
162 2XHK AKG 8.55856
163 2XKO AKG 8.55856
164 5IM3 DTP 8.63095
165 4B9E FAH 8.63787
166 5TVI MYR 8.69565
167 4EES FMN 8.69565
168 2V0U FMN 8.90411
169 5DJT FMN 8.96552
170 5EFW FMN 8.96552
171 4BLW AMP 8.99654
172 5HWV MBN 9.23077
173 4R38 RBF 9.28571
174 1FAO 4IP 9.52381
175 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 9.52381
176 1K1Y ACR 9.52381
177 3H0L ADP 9.57447
178 4HIA FMN 9.65909
179 4MGA 27L 9.80392
180 4TUZ 36J 9.80392
181 4MG9 27K 9.80392
182 4MG8 27J 9.80392
183 1T5C ADP 9.82143
184 2OZ5 7XY 10.1351
185 3R9V DXC 10.1399
186 4RHP PEF 10.2128
187 1S9D AFB 10.3659
188 1RE0 AFB 10.4072
189 5V03 658 10.7383
190 1GXS BEZ 10.7595
191 5L2R MLA 11.0119
192 2Z6C FMN 11.6279
193 5C9J DAO 12.1212
194 1GOJ ADP 12.5
195 5KK4 44E 12.5
196 2CB8 MYA 12.6437
197 4CQK PIO 12.766
198 5UPK ANP 12.7976
199 1L0I PSR 14.1026
200 1DTL BEP 14.9068
201 5NG7 SER 15.3846
202 1ZEI CRS 16.9811
203 1MT1 AG2 17.3077
204 5OF1 SAL 18.5714
205 5Z84 CHD 18.8235
206 5W97 CHD 18.8235
207 5ZCO CHD 18.8235
208 4RJD TFP 21.2121
209 5DJU FMN 22.9508
210 2Y69 CHD 25.3968
211 4YEE 4CQ 25.5556
Pocket No.: 2; Query (leader) PDB : 4O4K; Ligand: 2PK; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 4o4k.bio3) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 2WH8 II2 1.4881
2 1K12 FUC 1.89873
3 3LKF PC 2.34114
4 2OG2 MLI 2.38095
5 4XJ7 ADE 2.62172
6 3B9Q MLI 2.64901
7 5Z0A NAG 2.67857
8 3NV6 CAM 3.27381
9 3G4Q MCH 3.42466
10 4YHY M3L 3.86905
11 2GN3 MMA 6.34921
12 2GN3 MAN 6.34921
13 5N26 CPT 6.59341
14 2BS5 BGC GAL FUC 6.66667
15 3ZW2 NAG GAL FUC 6.89655
16 4DOL PLM 8.29493
17 5TK8 7D5 8.76289
18 2E1A MSE 9.33333
19 5A4W QCT 9.90566
20 1H16 PYR 10.4167
21 6G5Q EMZ 14.2857
22 5UC1 486 14.4144
Pocket No.: 3; Query (leader) PDB : 4O4K; Ligand: 2PK; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 4o4k.bio3) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 1M3U KPL 2.27273
2 5E70 RCD 2.38095
3 2OWZ CIT 3.01205
4 4DOO DAO 3.41463
5 3PMD 11A 4.57516
6 2VGD XYP XYP XYP FX3 4.58716
7 1GVE CIT 4.89297
8 1O68 KIV 5.09091
9 3H22 B53 5.72391
10 5A1S FLC 7.44048
11 3RGA LSB 9.18728
12 6DAM PQQ 9.82143
13 1TW4 CHD 11.2
14 6FS0 E4W 11.3208
Pocket No.: 4; Query (leader) PDB : 4O4K; Ligand: 2PK; Similar sites found with APoc: 30
This union binding pocket(no: 4) in the query (biounit: 4o4k.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 2HYR BGC GLC None
2 4K10 NI9 1.78571
3 3HQ9 OXL 1.78571
4 4OHB 5HM 2.63158
5 1YVZ JPC 2.67857
6 2GEK GDP 2.67857
7 4C6H HE2 2.74914
8 4K7O EKZ 2.97619
9 4KIB 56D 3.27381
10 2GK6 ADP 3.27381
11 2V57 PRL 3.68421
12 2XQ0 BES 3.86905
13 5Y77 KYN 4.22833
14 3AQA BYH 4.6875
15 1OFZ FUC 4.80769
16 4Z2S NDG 4.92958
17 4Z2S NAG 4.92958
18 3AI3 SOL 4.94297
19 2IZ1 ATR 5.05952
20 3HP8 SUC 5.45455
21 3WYJ H78 6.32411
22 5M8T 0TR 6.84524
23 4UBS DIF 7.7381
24 6IS0 M7G 8.33333
25 4LHD GLY 8.63095
26 3KO0 TFP 11.8812
27 2VT3 ATP 12.5581
28 3KDM TES 16.055
29 3HY2 ATP 19.0909
30 6BYF CIT 21.7647
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