Receptor
PDB id Resolution Class Description Source Keywords
4BUZ 1.9 Å EC: 3.5.1.- SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND THERMOTOGA MARITIMA HYDROLASE NAD-DEPENDENT DEACETYLASE SIRTUIN INHIBITOR COMEX-527 RUNNING REACTION
Ref.: EX-527 INHIBITS SIRTUINS BY EXPLOITING THEIR UNIQUE NAD+-DEPENDENT DEACETYLATION MECHANISM PROC.NATL.ACAD.SCI.USA V. 110 E2772 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:1248;
Valid;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
ZN A:1250;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
OAD A:1249;
Valid;
none;
submit data
601.352 C17 H25 N5 O15 P2 CC(=O...
ARG HIS LYS ALY LEU MET PHE LYS P:379;
Valid;
none;
submit data
988.294 n/a S(CCC...
OCZ A:1247;
Valid;
none;
submit data
248.708 C13 H13 Cl N2 O c1cc2...
EDO A:1251;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BUZ 1.9 Å EC: 3.5.1.- SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND THERMOTOGA MARITIMA HYDROLASE NAD-DEPENDENT DEACETYLASE SIRTUIN INHIBITOR COMEX-527 RUNNING REACTION
Ref.: EX-527 INHIBITS SIRTUINS BY EXPLOITING THEIR UNIQUE NAD+-DEPENDENT DEACETYLATION MECHANISM PROC.NATL.ACAD.SCI.USA V. 110 E2772 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4BUZ - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
2 3D4B - THR SER ARG HIS LYS ALY LEU MET ALA n/a n/a
3 3D81 - SER ARG HIS LYS FZN LEU MET PHE n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4BUZ - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
2 3D4B - THR SER ARG HIS LYS ALY LEU MET ALA n/a n/a
3 3D81 - SER ARG HIS LYS FZN LEU MET PHE n/a n/a
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4BUZ - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
2 3D4B - THR SER ARG HIS LYS ALY LEU MET ALA n/a n/a
3 3D81 - SER ARG HIS LYS FZN LEU MET PHE n/a n/a
4 1S5P Kd = 0.44 uM LYS GLY GLY ALA ALY ARG HIS ARG n/a n/a
5 1M2K - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
6 1M2J - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
7 1M2G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
8 1ICI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1M2H - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
10 6EQS - BV8 C47 H63 N11 O19 P2 S CC(C)NC(=O....
11 2NYR - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
12 4G1C - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
13 6FLG ic50 = 30.3 nM GZB VAL LEU DQK GLU TYR GLY VAL n/a n/a
14 6ENX - BJW C48 H64 N10 O19 P2 S CC(C)NC(=O....
15 6EO0 - BVT C47 H63 N11 O19 P2 S CC(C)NC(=O....
16 4UTV Ki = 100 uM BEZ GLY VAL LEU LYS GLU TYR GLY VAL FSL n/a n/a
17 1S7G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
18 1YC2 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 230
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
Ligand no: 2; Ligand: OAD; Similar ligands found: 365
No: Ligand ECFP6 Tc MDL keys Tc
1 OAD 1 1
2 9X8 0.862069 0.946667
3 3OD 0.782609 1
4 A2D 0.765432 0.945205
5 OMR 0.76 0.9
6 AR6 0.744186 0.972222
7 APR 0.744186 0.972222
8 BA3 0.72619 0.945205
9 AP5 0.717647 0.945205
10 B4P 0.717647 0.945205
11 SAP 0.715909 0.896104
12 AGS 0.715909 0.896104
13 AN2 0.709302 0.932432
14 M33 0.701149 0.958904
15 ADP 0.697674 0.945205
16 ATP 0.693182 0.945205
17 HEJ 0.693182 0.945205
18 AT4 0.689655 0.907895
19 AQP 0.685393 0.945205
20 5FA 0.685393 0.945205
21 CA0 0.681818 0.972603
22 A22 0.680851 0.932432
23 AD9 0.677778 0.92
24 ACP 0.674157 0.92
25 5AL 0.655914 0.986111
26 PRX 0.648352 0.894737
27 AMP 0.647059 0.917808
28 A 0.647059 0.917808
29 ACQ 0.645161 0.92
30 ANP 0.645161 0.92
31 ADX 0.644444 0.851852
32 ABM 0.643678 0.918919
33 SRA 0.639535 0.87013
34 50T 0.637363 0.906667
35 ADQ 0.632653 0.945946
36 A3R 0.632653 0.884615
37 A1R 0.632653 0.884615
38 ATF 0.631579 0.907895
39 DLL 0.626263 0.958904
40 6YZ 0.625 0.92
41 SRP 0.625 0.933333
42 OOB 0.622449 0.958904
43 8QN 0.622449 0.986111
44 25L 0.617647 0.932432
45 PAJ 0.616162 0.935065
46 4AD 0.616162 0.946667
47 A12 0.611111 0.907895
48 AP2 0.611111 0.907895
49 00A 0.61 0.909091
50 1ZZ 0.607843 0.8875
51 RBY 0.606383 0.933333
52 ADV 0.606383 0.933333
53 25A 0.606061 0.918919
54 AMO 0.6 0.959459
55 WAQ 0.598039 0.909091
56 PR8 0.598039 0.875
57 SON 0.597826 0.933333
58 48N 0.59633 0.947368
59 APC 0.595745 0.907895
60 AHX 0.594059 0.897436
61 GAP 0.59375 0.92
62 T99 0.59375 0.907895
63 TAT 0.59375 0.907895
64 DQV 0.592593 0.958904
65 BIS 0.592233 0.884615
66 PTJ 0.592233 0.922078
67 ME8 0.592233 0.8875
68 TXA 0.592233 0.986301
69 AU1 0.591398 0.92
70 NXX 0.590909 0.959459
71 DND 0.590909 0.959459
72 9ZD 0.59 0.934211
73 9ZA 0.59 0.934211
74 5SV 0.59 0.85
75 3UK 0.588235 0.945946
76 A2R 0.585859 0.958904
77 F2R 0.582609 0.865854
78 B5V 0.582524 0.933333
79 LAD 0.582524 0.886076
80 DAL AMP 0.58 0.958904
81 NB8 0.576923 0.922078
82 FYA 0.576923 0.881579
83 NAI 0.576577 0.909091
84 TXD 0.576577 0.909091
85 NAX 0.576577 0.875
86 6V0 0.576577 0.897436
87 FA5 0.575472 0.933333
88 B5Y 0.575472 0.946667
89 B5M 0.575472 0.946667
90 CNA 0.573913 0.933333
91 ADP PO3 0.572917 0.917808
92 TXE 0.571429 0.909091
93 9SN 0.566038 0.897436
94 MAP 0.564356 0.896104
95 COD 0.564103 0.835294
96 GTA 0.563636 0.8875
97 YAP 0.560748 0.921053
98 G3A 0.559633 0.897436
99 LAQ 0.558559 0.864198
100 XAH 0.555556 0.841463
101 AFH 0.554545 0.886076
102 G5P 0.554545 0.897436
103 AP0 0.552632 0.897436
104 4UV 0.550459 0.921053
105 ADP ALF 0.55 0.848101
106 ALF ADP 0.55 0.848101
107 ADP VO4 0.544554 0.906667
108 VO4 ADP 0.544554 0.906667
109 MYR AMP 0.542056 0.864198
110 A3D 0.541667 0.945946
111 ATR 0.540816 0.917808
112 4UU 0.540541 0.921053
113 GA7 0.540541 0.907895
114 YLP 0.539823 0.865854
115 YLB 0.53913 0.865854
116 T5A 0.538462 0.865854
117 LMS 0.538462 0.807229
118 UP5 0.535088 0.921053
119 4UW 0.535088 0.910256
120 A4P 0.534483 0.823529
121 FB0 0.530769 0.806818
122 80F 0.528926 0.865854
123 ADP BMA 0.528302 0.92
124 NA7 0.528302 0.907895
125 YLC 0.525862 0.8875
126 UPA 0.525862 0.909091
127 ADJ 0.525424 0.853659
128 139 0.525424 0.875
129 PAP 0.525253 0.931507
130 NAD 0.525 0.932432
131 ADN 0.52381 0.821918
132 XYA 0.52381 0.821918
133 RAB 0.52381 0.821918
134 5AS 0.520833 0.781609
135 BT5 0.520661 0.833333
136 JB6 0.518519 0.860759
137 AHZ 0.517544 0.864198
138 TYM 0.517241 0.933333
139 IOT 0.516949 0.833333
140 2A5 0.515152 0.87013
141 4TC 0.512821 0.897436
142 NAE 0.512 0.921053
143 AOC 0.510638 0.8
144 7D4 0.510204 0.857143
145 ITT 0.510204 0.891892
146 A A 0.509259 0.893333
147 TYR AMP 0.508929 0.896104
148 AYB 0.508333 0.855422
149 EAD 0.507812 0.898734
150 5CD 0.505747 0.783784
151 EP4 0.505618 0.75641
152 G5A 0.504951 0.781609
153 A5A 0.504854 0.831325
154 TSB 0.504762 0.843373
155 ATP A A A 0.504505 0.905405
156 ARG AMP 0.5 0.831325
157 YLA 0.5 0.843373
158 AR6 AR6 0.5 0.918919
159 LPA AMP 0.5 0.841463
160 7D3 0.5 0.857143
161 NAQ 0.496063 0.897436
162 TAD 0.495652 0.886076
163 VMS 0.495238 0.811765
164 54H 0.495238 0.811765
165 52H 0.495238 0.802326
166 6AD 0.495146 0.886076
167 A3P 0.494845 0.917808
168 A2P 0.494845 0.90411
169 5N5 0.494253 0.797297
170 P1H 0.492424 0.876543
171 ODP 0.491803 0.886076
172 NJP 0.491803 0.921053
173 NVA LMS 0.490741 0.775281
174 53H 0.490566 0.802326
175 HFD 0.490196 0.896104
176 A4D 0.488636 0.797297
177 BTX 0.487805 0.821429
178 7MC 0.487395 0.888889
179 7MD 0.486957 0.8875
180 LEU LMS 0.486239 0.775281
181 AVV 0.485981 0.873418
182 SSA 0.485714 0.802326
183 3DH 0.483871 0.776316
184 2AM 0.483871 0.891892
185 DTA 0.483516 0.766234
186 M2T 0.483516 0.7375
187 AMP DBH 0.482456 0.894737
188 NSS 0.481481 0.802326
189 LSS 0.481481 0.784091
190 PPS 0.480769 0.829268
191 ZID 0.48062 0.92
192 YLY 0.480315 0.855422
193 AF3 ADP 3PG 0.478992 0.8625
194 3AM 0.478723 0.878378
195 MTA 0.478261 0.776316
196 9K8 0.477477 0.755556
197 ARU 0.477064 0.839506
198 8X1 0.476636 0.755556
199 5CA 0.476636 0.802326
200 0WD 0.475806 0.897436
201 NPW 0.47541 0.864198
202 NDP 0.47541 0.897436
203 6FA 0.474453 0.865854
204 7D5 0.473118 0.831169
205 DZD 0.472 0.886076
206 NZQ 0.471545 0.886076
207 TXP 0.471545 0.897436
208 V3L 0.471154 0.945205
209 NDE 0.470149 0.907895
210 OVE 0.46875 0.857143
211 M24 0.46875 0.875
212 6RE 0.46875 0.719512
213 P5A 0.468468 0.747253
214 DSZ 0.46789 0.823529
215 FAD 0.467626 0.876543
216 FAS 0.467626 0.876543
217 SFD 0.467626 0.755319
218 FDA 0.467153 0.835294
219 8PZ 0.464912 0.802326
220 62F 0.464789 0.864198
221 FNK 0.464789 0.806818
222 NAJ PZO 0.464567 0.85
223 AMP NAD 0.464 0.932432
224 5X8 0.460784 0.789474
225 J7C 0.459184 0.728395
226 N0B 0.458015 0.843373
227 SMM 0.457944 0.729412
228 3AT 0.457143 0.918919
229 9JJ 0.455782 0.864198
230 GSU 0.455357 0.802326
231 KAA 0.455357 0.755556
232 S4M 0.454545 0.670455
233 NDC 0.452555 0.873418
234 XNP 0.452381 0.851852
235 4TA 0.452381 0.831325
236 SA8 0.451923 0.753086
237 FAY 0.451389 0.8875
238 NA0 0.451128 0.933333
239 NAJ PYZ 0.450382 0.809524
240 MAO 0.45 0.761905
241 DCA 0.449612 0.825581
242 ETB 0.449612 0.835294
243 NEC 0.44898 0.773333
244 AV2 0.448598 0.868421
245 YSA 0.448276 0.781609
246 RFL 0.448276 0.845238
247 SFG 0.446602 0.776316
248 IMO 0.444444 0.878378
249 S7M 0.444444 0.73494
250 A3N 0.444444 0.766234
251 F2N 0.443709 0.816092
252 30N 0.443609 0.755319
253 DTP 0.443396 0.857143
254 SAM 0.443396 0.73494
255 ZAS 0.443299 0.746835
256 0T1 0.442748 0.825581
257 COA 0.442748 0.825581
258 7DT 0.442308 0.931507
259 7DD 0.441176 0.931507
260 7L1 0.440298 0.797753
261 P5F 0.44 0.847059
262 GJV 0.44 0.710843
263 EEM 0.439252 0.73494
264 A5D 0.438095 0.766234
265 ACO 0.437037 0.797753
266 NAP 0.43609 0.92
267 DSH 0.434343 0.707317
268 A3G 0.434343 0.802632
269 SAH 0.433962 0.769231
270 SAI 0.433962 0.759494
271 PO4 PO4 A A A A PO4 0.433628 0.878378
272 A A A 0.433628 0.881579
273 COS 0.432836 0.806818
274 1DG 0.432836 0.897436
275 AMX 0.432836 0.835294
276 TAP 0.432836 0.860759
277 DG1 0.432836 0.897436
278 CAO 0.432836 0.797753
279 DAT 0.432692 0.857143
280 GEK 0.432432 0.7625
281 5AD 0.431818 0.75
282 2MC 0.431655 0.771739
283 N01 0.430769 0.932432
284 G A A A 0.429688 0.85
285 A G 0.429688 0.860759
286 CMX 0.42963 0.847059
287 SCO 0.42963 0.847059
288 7C5 0.428571 0.820513
289 SOP 0.427536 0.806818
290 RGT 0.42735 0.933333
291 FCX 0.426471 0.818182
292 FAM 0.426471 0.806818
293 U A G G 0.426357 0.860759
294 AAT 0.425926 0.690476
295 NVA 2AD 0.424528 0.78481
296 HAX 0.423358 0.806818
297 MHZ 0.423077 0.701149
298 Z5A 0.422222 0.802326
299 FA9 0.422078 0.865854
300 2SA 0.422018 0.933333
301 4YB 0.421488 0.784091
302 CAJ 0.421429 0.827586
303 FYN 0.42029 0.825581
304 3KK 0.42029 0.806818
305 U A 0.419847 0.884615
306 649 0.419355 0.747253
307 WSA 0.419355 0.790698
308 A3T 0.419048 0.849315
309 1CZ 0.417808 0.818182
310 CA6 0.417266 0.731959
311 OXK 0.417266 0.827586
312 MCD 0.417266 0.827586
313 COK 0.417266 0.806818
314 6IA 0.416667 0.817073
315 DDS 0.416667 0.831169
316 8Q2 0.416 0.775281
317 0UM 0.415929 0.743902
318 CAA 0.415493 0.816092
319 MCA 0.415493 0.818182
320 G1R 0.414414 0.909091
321 CO6 0.414286 0.806818
322 1VU 0.414286 0.797753
323 NMX 0.414286 0.763441
324 CMC 0.414286 0.827586
325 PUA 0.413534 0.8625
326 A7D 0.413462 0.75641
327 A3S 0.413462 0.813333
328 MC4 0.412587 0.763441
329 C2R 0.412371 0.905405
330 AMZ 0.412371 0.891892
331 62X 0.412281 0.709302
332 SCD 0.411348 0.847059
333 GGZ 0.410714 0.804878
334 BYC 0.409722 0.806818
335 CA8 0.409722 0.731959
336 K15 0.408696 0.72619
337 IVC 0.408451 0.816092
338 BCO 0.408451 0.806818
339 1HE 0.408451 0.788889
340 3HC 0.408451 0.816092
341 MLC 0.408451 0.827586
342 A1S 0.408451 0.806818
343 71V 0.407767 0.860759
344 NHD 0.407692 0.906667
345 NMN AMP PO4 0.407692 0.871795
346 6C6 0.407407 0.835443
347 FAQ 0.406897 0.806818
348 12D 0.406504 0.767442
349 2VA 0.40566 0.826667
350 YE1 0.405594 0.816092
351 CO7 0.405594 0.806818
352 COO 0.405594 0.806818
353 SCA 0.402778 0.827586
354 2CP 0.402778 0.818182
355 SXZ 0.401709 0.756098
356 J7V 0.40146 0.857143
357 1GZ 0.4 0.797753
358 COF 0.4 0.788889
359 3CP 0.4 0.827586
360 IRC 0.4 0.816092
361 COW 0.4 0.797753
362 2KQ 0.4 0.808989
363 HGG 0.4 0.827586
364 128 0.4 0.758621
365 Y9Z 0.4 0.833333
Ligand no: 3; Ligand: ARG HIS LYS ALY LEU MET PHE LYS; Similar ligands found: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG HIS LYS ALY LEU MET PHE LYS 1 1
2 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.633803 0.901639
3 THR SER ARG HIS LYS ALY LEU MET ALA 0.629371 0.84058
4 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.582192 0.846154
5 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.544218 0.846154
6 ARG HIS LYS FDL 0.540541 0.723684
7 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.54 0.84127
8 ALA LYS PHE ARG HIS ASP 0.539568 0.8125
9 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.529801 0.833333
10 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.52518 0.854839
11 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.523179 0.870968
12 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.523179 0.890625
13 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.52027 0.934426
14 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.515924 0.84375
15 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.515723 0.779412
16 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.506849 0.883333
17 LYS GLY GLY ALA ALY ARG HIS ARG 0.503311 0.815385
18 ASP ALA GLU PHE ARG HIS ASP SER 0.5 0.796875
19 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.497006 0.786667
20 LYS LEU LEU PHE 0.495868 0.666667
21 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.493333 0.78125
22 ALA ILE LEU HIS ARG LEU LEU GLN 0.493151 0.83871
23 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.489796 0.830769
24 THR PHE ALY SER ILE MET LYS 0.48366 0.652174
25 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.480263 0.830769
26 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.48 0.828125
27 GLU LEU ARG ARG LYS MET MET TYR MET 0.47973 0.764706
28 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.474026 0.735294
29 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.46875 0.760563
30 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.464789 0.777778
31 PCA PHE ARG HIS ASP SER 0.460526 0.757576
32 SER HIS MET ALA GLU ILE 0.457364 0.727273
33 ARG ARG PHE AIB ALA MET LEU ALA 0.453947 0.769231
34 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.450331 0.774194
35 PHE TYR ARG ALA LEU MET 0.450331 0.761194
36 SER HIS LYS ILE ASP ASN LEU ASP 0.445161 0.685714
37 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.444444 0.842857
38 ACE ARG HIS LYS ALY MCM 0.44375 0.714286
39 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.44375 0.635135
40 GLU LEU LYS ARG LYS MET ILE TYR MET 0.44375 0.764706
41 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.443114 0.736111
42 HIS HIS ALA SER PRO ARG LYS 0.441718 0.708333
43 SER ARG HIS LYS FZN LEU MET PHE 0.440367 0.612245
44 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.44 0.655738
45 ARG ARG LEU ILE PHE NH2 0.438849 0.725806
46 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.438202 0.712329
47 GLU LEU ASN ARG LYS MET ILE TYR MET 0.437126 0.757143
48 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.436709 0.7
49 ALA HIS ALA LYS ALA 0.43609 0.766667
50 GLU GLU GLU ASP GLY TPO MET LYS ARG ASN 0.431373 0.626667
51 ARG PRO MET THR PHE LYS GLY ALA LEU 0.430168 0.746667
52 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.429379 0.788732
53 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.428571 0.724638
54 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.427711 0.68
55 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.426829 0.727273
56 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.426752 0.746269
57 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.42446 0.632353
58 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.421053 0.71875
59 LYS ARG ARG ARG HIS PRO SER 0.420382 0.680556
60 ACE ARG HIS ALY ALY MCM 0.419355 0.723684
61 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.417989 0.733333
62 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.413333 0.671429
63 SER LEU ARG PHE LEU TYR GLU GLY 0.412903 0.643836
64 PHE SER GLN HIS LYS THR SER TPO ILE 0.412791 0.649351
65 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.412088 0.867647
66 LYS ARG ARG ARG HIS PRO SER GLY 0.409938 0.653333
67 LYS HIS LYS 0.409449 0.709677
68 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.408602 0.753425
69 ARG ILE PHE SER 0.407143 0.676923
70 ARG ASP ARG ALA ALA LYS LEU 0.406015 0.709677
71 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.405882 0.819444
72 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.404908 0.826087
73 VAL ALA PHE ARG SER 0.404255 0.6875
74 PHQ LEU VAL ARG TYR 0.403974 0.661972
75 ACE CSO ARG ALA THR LYS MET LEU 0.402597 0.653333
76 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.402235 0.75641
77 ARG ARG ALA THR LYS MET NH2 0.4 0.701493
Ligand no: 4; Ligand: OCZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 OCZ 1 1
2 4I5 0.821429 0.926829
3 2J2 0.754386 0.744186
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BUZ; Ligand: OCZ; 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: 4buz.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BUZ; Ligand: NAD; 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: 4buz.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4BUZ; Ligand: OAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4buz.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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