Receptor
PDB id Resolution Class Description Source Keywords
3L9H 2 Å NON-ENZYME: MOBILE X-RAY STRUCTURE OF MITOTIC KINESIN-5 (KSP, KIF11, EG5)IN COMPLEX WITH THE HEXAHYDRO-2H-PYRANO[3,2-C]QUINOLINE EMD 5 34085 HOMO SAPIENS MITOTIC SPINDLE KINESIN EG5 SMALL MOLECULE INHIBITOR EMD 534085 ACETYLATION ATP-BINDING CELL CYCLE CELL DIVISION COILED COIL MICROTUBULE MITOSIS MOTOR PROTEINNUCLEOTIDE-BINDING PHOSPHOPROTEIN POLYMORPHISM
Ref.: THE DISCOVERY AND OPTIMIZATION OF HEXAHYDRO-2H-PYRANO[3,2-C]QUINOLINES (HHPQS) AS POTENT AND SELECTIVE INHIBITORS OF THE MITOTIC KINESIN-5. BIOORG.MED.CHEM.LETT. V. 20 1491 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:501;
B:502;
Valid;
Valid;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
EMQ A:601;
B:602;
Valid;
Valid;
none;
none;
ic50 = 8 nM
476.534 C25 H31 F3 N4 O2 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q2Y 2.5 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF KSP IN COMPLEX WITH INHIBITOR 1 HOMO SAPIENS KSP KSP-INHIBITOR COMPLEX CELL CYCLE
Ref.: KINESIN SPINDLE PROTEIN (KSP) INHIBITORS. PART 8: DESIGN AND SYNTHESIS OF 1,4-DIARYL-4,5-DIHYDROPYRAZOLES AS POTENT INHIBITORS OF THE MITOTIC KINESIN KSP. BIOORG.MED.CHEM.LETT. V. 17 5677 2007
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 68 families.
1 2UYM ic50 = 3.1 uM K03 C20 H26 N2 O2 S2 CCN(CC)C(=....
2 3L9H ic50 = 8 nM EMQ C25 H31 F3 N4 O2 CN(C)CCNC(....
3 1Q0B ic50 = 6.7 uM NAT C14 H16 N2 O3 S CCOC(=O)C1....
4 2FME ic50 = 104 nM 3QC C20 H24 N2 O2 Cc1ccc2c(c....
5 2FL6 ic50 = 38 nM N5T C19 H18 F2 N2 O CN(C)C(=O)....
6 4B7B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2X2R Ki = 76.2 nM X2O C20 H25 N O2 S CC[C@@H](C....
8 2Q2Y ic50 = 1.6 nM MKR C27 H31 F N4 O3 CC(=O)C1=N....
9 3CJO ic50 = 2.2 nM K30 C25 H28 F3 N3 O2 C[N@]1CC[C....
10 2FKY ic50 = 2.6 nM N2T C23 H25 F2 N3 O CN(C1CCNCC....
11 2WOG - ZZD C22 H21 N O2 S c1ccc(cc1)....
12 2PG2 ic50 = 1.7 uM K01 C18 H22 N2 O2 S2 CCN(CC)C(=....
13 2X7D ic50 = 200 nM EGB C16 H18 N2 O2 S CC1(CC2=C(....
14 3HQD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 1II6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1YRS ic50 = 450 nM L47 C17 H15 Cl N2 O2 CC(=O)N1[C....
17 2X7C ic50 = 2 uM KZ9 C14 H14 N2 O2 S c1cc(cc(c1....
18 2GM1 ic50 = 0.1 uM 2AZ C28 H30 Cl N5 O2 Cc1ccc(cc1....
19 3KEN - ZZD C22 H21 N O2 S c1ccc(cc1)....
20 2UYI ic50 = 0.48 uM K02 C19 H24 N2 O2 S2 CCN(CC)C(=....
21 2X7E - X7E C19 H18 F2 N2 O2 S CC1=C([C@H....
22 4AS7 ic50 = 484 nM 6LX C31 H33 Cl N2 O3 Cc1ccc(cc1....
23 6G6Y ic50 = 0.74 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3K3B ic50 = 0.2 uM L31 C20 H20 N2 O2 Cc1ccc2c(c....
25 2FL2 ic50 = 2 nM N4T C21 H20 F2 N2 O c1ccc(cc1)....
26 3ZCW Kd = 0.65 uM 4A2 C23 H17 F4 N3 O3 COc1ccc(cc....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 2UYM ic50 = 3.1 uM K03 C20 H26 N2 O2 S2 CCN(CC)C(=....
2 3L9H ic50 = 8 nM EMQ C25 H31 F3 N4 O2 CN(C)CCNC(....
3 1Q0B ic50 = 6.7 uM NAT C14 H16 N2 O3 S CCOC(=O)C1....
4 2FME ic50 = 104 nM 3QC C20 H24 N2 O2 Cc1ccc2c(c....
5 2FL6 ic50 = 38 nM N5T C19 H18 F2 N2 O CN(C)C(=O)....
6 4B7B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2X2R Ki = 76.2 nM X2O C20 H25 N O2 S CC[C@@H](C....
8 2Q2Y ic50 = 1.6 nM MKR C27 H31 F N4 O3 CC(=O)C1=N....
9 3CJO ic50 = 2.2 nM K30 C25 H28 F3 N3 O2 C[N@]1CC[C....
10 2FKY ic50 = 2.6 nM N2T C23 H25 F2 N3 O CN(C1CCNCC....
11 2WOG - ZZD C22 H21 N O2 S c1ccc(cc1)....
12 2PG2 ic50 = 1.7 uM K01 C18 H22 N2 O2 S2 CCN(CC)C(=....
13 2X7D ic50 = 200 nM EGB C16 H18 N2 O2 S CC1(CC2=C(....
14 3HQD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 1II6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1YRS ic50 = 450 nM L47 C17 H15 Cl N2 O2 CC(=O)N1[C....
17 2X7C ic50 = 2 uM KZ9 C14 H14 N2 O2 S c1cc(cc(c1....
18 2GM1 ic50 = 0.1 uM 2AZ C28 H30 Cl N5 O2 Cc1ccc(cc1....
19 3KEN - ZZD C22 H21 N O2 S c1ccc(cc1)....
20 2UYI ic50 = 0.48 uM K02 C19 H24 N2 O2 S2 CCN(CC)C(=....
21 2X7E - X7E C19 H18 F2 N2 O2 S CC1=C([C@H....
22 4AS7 ic50 = 484 nM 6LX C31 H33 Cl N2 O3 Cc1ccc(cc1....
23 6G6Y ic50 = 0.74 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3K3B ic50 = 0.2 uM L31 C20 H20 N2 O2 Cc1ccc2c(c....
25 2FL2 ic50 = 2 nM N4T C21 H20 F2 N2 O c1ccc(cc1)....
26 3ZCW Kd = 0.65 uM 4A2 C23 H17 F4 N3 O3 COc1ccc(cc....
50% Homology Family (56)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 2UYM ic50 = 3.1 uM K03 C20 H26 N2 O2 S2 CCN(CC)C(=....
2 3L9H ic50 = 8 nM EMQ C25 H31 F3 N4 O2 CN(C)CCNC(....
3 1Q0B ic50 = 6.7 uM NAT C14 H16 N2 O3 S CCOC(=O)C1....
4 2FME ic50 = 104 nM 3QC C20 H24 N2 O2 Cc1ccc2c(c....
5 2FL6 ic50 = 38 nM N5T C19 H18 F2 N2 O CN(C)C(=O)....
6 4B7B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2X2R Ki = 76.2 nM X2O C20 H25 N O2 S CC[C@@H](C....
8 2Q2Y ic50 = 1.6 nM MKR C27 H31 F N4 O3 CC(=O)C1=N....
9 3CJO ic50 = 2.2 nM K30 C25 H28 F3 N3 O2 C[N@]1CC[C....
10 2FKY ic50 = 2.6 nM N2T C23 H25 F2 N3 O CN(C1CCNCC....
11 2WOG - ZZD C22 H21 N O2 S c1ccc(cc1)....
12 2PG2 ic50 = 1.7 uM K01 C18 H22 N2 O2 S2 CCN(CC)C(=....
13 2X7D ic50 = 200 nM EGB C16 H18 N2 O2 S CC1(CC2=C(....
14 3HQD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 1II6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1YRS ic50 = 450 nM L47 C17 H15 Cl N2 O2 CC(=O)N1[C....
17 2X7C ic50 = 2 uM KZ9 C14 H14 N2 O2 S c1cc(cc(c1....
18 2GM1 ic50 = 0.1 uM 2AZ C28 H30 Cl N5 O2 Cc1ccc(cc1....
19 3KEN - ZZD C22 H21 N O2 S c1ccc(cc1)....
20 2UYI ic50 = 0.48 uM K02 C19 H24 N2 O2 S2 CCN(CC)C(=....
21 2X7E - X7E C19 H18 F2 N2 O2 S CC1=C([C@H....
22 4AS7 ic50 = 484 nM 6LX C31 H33 Cl N2 O3 Cc1ccc(cc1....
23 6G6Y ic50 = 0.74 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3K3B ic50 = 0.2 uM L31 C20 H20 N2 O2 Cc1ccc2c(c....
25 2FL2 ic50 = 2 nM N4T C21 H20 F2 N2 O c1ccc(cc1)....
26 3ZCW Kd = 0.65 uM 4A2 C23 H17 F4 N3 O3 COc1ccc(cc....
27 1N6M - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 2NCD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 1VFW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
30 2ZFM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1VFZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 1VFV - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
33 1I5S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 2ZFI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 1I6I - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
36 3LRE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2XT3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 4A14 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 2VVG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 3ZFD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
41 3ZFC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
42 1GOJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 1F9W - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 3KAR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 1F9V - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 1F9T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
47 1F9U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 3DCB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
49 1T5C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50 6A20 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 3COB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
52 1SDM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
53 4FRZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
54 5ZBS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
55 5ZBR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
56 1BG2 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADP; Similar ligands found: 520
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 HEJ 0.9 1
4 A2D 0.895522 0.971831
5 AQP 0.887324 1
6 5FA 0.887324 1
7 B4P 0.884058 0.971831
8 AP5 0.884058 0.971831
9 BA3 0.869565 0.971831
10 AN2 0.84507 0.985915
11 AT4 0.84507 0.958904
12 M33 0.833333 0.958333
13 ACQ 0.826667 0.972222
14 A 0.823529 0.971429
15 AMP 0.823529 0.971429
16 ACP 0.821918 0.972222
17 6YZ 0.818182 0.972222
18 APR 0.810811 0.971831
19 AR6 0.810811 0.971831
20 ANP 0.802632 0.972222
21 AD9 0.8 0.972222
22 AGS 0.8 0.945946
23 AMP MG 0.785714 0.929577
24 CA0 0.783784 0.945205
25 ADX 0.783784 0.873418
26 TAT 0.779221 0.958904
27 T99 0.779221 0.958904
28 50T 0.773333 0.958333
29 KG4 0.773333 0.945205
30 45A 0.763889 0.917808
31 ABM 0.763889 0.917808
32 APC 0.763158 0.958904
33 PRX 0.763158 0.893333
34 HQG 0.7625 0.985915
35 ATF 0.759494 0.958904
36 A22 0.753086 0.985915
37 ADP BEF 0.746667 0.943662
38 ADP MG 0.746667 0.943662
39 A12 0.743243 0.958904
40 AP2 0.743243 0.958904
41 SRA 0.736111 0.918919
42 ADQ 0.73494 0.945205
43 25L 0.732558 0.985915
44 5AL 0.725 0.931507
45 8LE 0.725 0.894737
46 2A5 0.717949 0.918919
47 A1R 0.714286 0.907895
48 AU1 0.714286 0.972222
49 A3R 0.714286 0.907895
50 APC MG 0.708861 0.917808
51 ATR 0.708861 0.971429
52 PAP 0.708861 0.985714
53 ATP MG 0.708861 0.943662
54 ADP PO3 0.708861 0.943662
55 8LH 0.707317 0.906667
56 SRP 0.707317 0.906667
57 7D3 0.706667 0.905405
58 JNT 0.705882 0.945205
59 OZV 0.702381 0.971831
60 25A 0.702381 0.971831
61 BEF ADP 0.7 0.917808
62 OAD 0.697674 0.945205
63 9X8 0.697674 0.92
64 8LQ 0.690476 0.906667
65 QA7 0.690476 0.894737
66 RBY 0.6875 0.932432
67 ADV 0.6875 0.932432
68 00A 0.686047 0.883117
69 5SV 0.682353 0.848101
70 OOB 0.682353 0.931507
71 8QN 0.682353 0.931507
72 3OD 0.681818 0.945205
73 BIS 0.681818 0.933333
74 ANP MG 0.674699 0.931507
75 VO4 ADP 0.674699 0.945205
76 ALF ADP 0.674699 0.87013
77 AMO 0.674419 0.932432
78 4AD 0.674419 0.92
79 PAJ 0.674419 0.884615
80 GAP 0.670732 0.893333
81 MAP 0.670588 0.945946
82 DLL 0.666667 0.931507
83 AHX 0.666667 0.896104
84 PTJ 0.662921 0.896104
85 V2G 0.662651 0.896104
86 KMQ 0.659341 0.932432
87 3UK 0.659091 0.918919
88 SON 0.658228 0.932432
89 LMS 0.653333 0.82716
90 B5V 0.651685 0.906667
91 WAQ 0.651685 0.883117
92 LAD 0.651685 0.860759
93 PR8 0.651685 0.85
94 7D4 0.65 0.905405
95 ITT 0.65 0.943662
96 G5P 0.648936 0.921053
97 RAB 0.647059 0.84507
98 XYA 0.647059 0.84507
99 ADN 0.647059 0.84507
100 ME8 0.644444 0.839506
101 TXA 0.644444 0.932432
102 NB8 0.644444 0.896104
103 FYA 0.644444 0.905405
104 1ZZ 0.644444 0.839506
105 6AD 0.642857 0.909091
106 ADP BMA 0.640449 0.918919
107 G3A 0.638298 0.921053
108 DAL AMP 0.632184 0.905405
109 AFH 0.631579 0.884615
110 9SN 0.630435 0.871795
111 9ZA 0.625 0.907895
112 DQV 0.625 0.958333
113 GTA 0.625 0.886076
114 9ZD 0.625 0.907895
115 FA5 0.623656 0.906667
116 B5M 0.623656 0.894737
117 B5Y 0.623656 0.894737
118 UP5 0.622449 0.92
119 CUU 0.621951 0.971831
120 NO7 0.62069 0.932432
121 JSQ 0.619048 0.945946
122 HFD 0.619048 0.945946
123 XAH 0.617021 0.839506
124 AV2 0.616279 0.917808
125 AOC 0.615385 0.821918
126 48N 0.612245 0.896104
127 4UV 0.610526 0.894737
128 NAX 0.606061 0.873418
129 DND 0.606061 0.932432
130 TXD 0.606061 0.907895
131 NAI 0.606061 0.907895
132 6V0 0.606061 0.896104
133 5N5 0.605634 0.819444
134 5AS 0.604938 0.77907
135 A4P 0.60396 0.843373
136 DAT 0.60241 0.905405
137 A2R 0.602273 0.985915
138 OMR 0.6 0.851852
139 TXE 0.6 0.907895
140 GA7 0.597938 0.906667
141 4UU 0.597938 0.894737
142 5CD 0.597222 0.805556
143 A4D 0.597222 0.819444
144 L3W 0.594059 0.932432
145 AP0 0.594059 0.896104
146 4TC 0.594059 0.896104
147 A3P 0.592593 0.971429
148 T5A 0.592233 0.841463
149 139 0.592233 0.873418
150 7D5 0.592105 0.878378
151 ATP A A A 0.589474 0.930556
152 ATP A 0.589474 0.930556
153 LAQ 0.585859 0.839506
154 MYR AMP 0.585106 0.817073
155 H1Q 0.583333 0.90411
156 F2R 0.580952 0.864198
157 YLP 0.58 0.819277
158 UPA 0.578431 0.907895
159 7DD 0.578313 0.985714
160 3AM 0.576923 0.929577
161 ADJ 0.576923 0.851852
162 NAD 0.575472 0.931507
163 COD 0.575472 0.811765
164 3AT 0.574713 0.971831
165 JB6 0.574468 0.883117
166 4UW 0.574257 0.860759
167 EP4 0.573333 0.753247
168 A2P 0.573171 0.957143
169 CNA 0.571429 0.932432
170 TYM 0.568627 0.906667
171 PPS 0.568182 0.873418
172 DTA 0.565789 0.786667
173 M2T 0.565789 0.734177
174 AR6 AR6 0.565657 0.917808
175 80F 0.564815 0.841463
176 A3D 0.564815 0.918919
177 3DH 0.564103 0.773333
178 G5A 0.563218 0.77907
179 YLB 0.563107 0.819277
180 YLC 0.563107 0.839506
181 AMP DBH 0.561224 0.893333
182 MTA 0.558442 0.773333
183 DTP 0.556818 0.905405
184 AHZ 0.554455 0.817073
185 NA7 0.553191 0.958904
186 IOT 0.552381 0.831325
187 ARG AMP 0.55 0.829268
188 ZAS 0.55 0.766234
189 7MD 0.55 0.8625
190 IMO 0.548781 0.929577
191 YLA 0.54717 0.819277
192 NAE 0.544643 0.894737
193 TAD 0.544554 0.884615
194 A5A 0.544444 0.807229
195 2AM 0.544304 0.943662
196 TSB 0.543478 0.819277
197 6RE 0.54321 0.759494
198 6MZ 0.542169 0.930556
199 AYB 0.542056 0.809524
200 NAQ 0.539823 0.871795
201 V3L 0.539326 0.971831
202 AF3 ADP 3PG 0.538462 0.8375
203 ALF ADP 3PG 0.538462 0.8375
204 SSA 0.538462 0.8
205 ZID 0.535088 0.918919
206 LPA AMP 0.533981 0.817073
207 NAD IBO 0.533333 0.917808
208 NAD TDB 0.533333 0.917808
209 VMS 0.532609 0.788235
210 54H 0.532609 0.788235
211 52H 0.532609 0.77907
212 BTX 0.53211 0.841463
213 A3N 0.53012 0.786667
214 J7C 0.53012 0.769231
215 5X8 0.528736 0.763158
216 BT5 0.527273 0.831325
217 53H 0.526882 0.77907
218 8X1 0.526882 0.752809
219 5CA 0.526882 0.8
220 ARU 0.526316 0.860759
221 EAD 0.525862 0.873418
222 RGT 0.525253 0.958904
223 OVE 0.52439 0.905405
224 S4M 0.52381 0.666667
225 7DT 0.522727 0.985714
226 DDS 0.522222 0.878378
227 GDP 0.522222 0.92
228 38V 0.521739 0.886076
229 AVV 0.521277 0.896104
230 NDE 0.521008 0.932432
231 LEU LMS 0.520833 0.730337
232 7MC 0.518868 0.841463
233 DSH 0.518072 0.725
234 MAO 0.517647 0.759036
235 LSS 0.515789 0.761364
236 DSZ 0.515789 0.8
237 NSS 0.515789 0.8
238 P5A 0.515464 0.744444
239 DZD 0.513514 0.884615
240 NWW 0.513158 0.760563
241 O02 0.511111 0.921053
242 NVA LMS 0.510417 0.752809
243 9K8 0.510204 0.714286
244 12D 0.509615 0.785714
245 YLY 0.508772 0.809524
246 M24 0.508772 0.85
247 P1H 0.508333 0.851852
248 5AD 0.506849 0.746479
249 GJV 0.505882 0.75
250 AMP NAD 0.504505 0.905405
251 4TA 0.504505 0.807229
252 NAJ PZO 0.504425 0.848101
253 D4F 0.504348 0.839506
254 KAA 0.5 0.752809
255 GSU 0.5 0.77907
256 71V 0.5 0.907895
257 7D7 0.5 0.743243
258 A3G 0.5 0.8
259 128 0.5 0.776471
260 NDC 0.5 0.871795
261 N0B 0.495726 0.819277
262 NJP 0.495495 0.945946
263 ODP 0.495495 0.909091
264 K3K 0.49505 0.802632
265 2SA 0.494624 0.932432
266 6C6 0.494505 0.881579
267 SFG 0.494382 0.75
268 0WD 0.491071 0.921053
269 LQJ 0.490196 0.917808
270 B1U 0.490196 0.736264
271 YSA 0.490196 0.77907
272 PO4 PO4 A A A A PO4 0.489796 0.902778
273 SAM 0.48913 0.690476
274 6IA 0.48913 0.8375
275 A7D 0.488636 0.776316
276 6FA 0.488 0.841463
277 FB0 0.487805 0.804598
278 NAJ PYZ 0.487179 0.807229
279 J4G 0.484848 0.92
280 A5D 0.483516 0.786667
281 IDP 0.483516 0.918919
282 SA8 0.483516 0.707317
283 PGS 0.483146 0.883117
284 MHZ 0.483146 0.697674
285 DA 0.482353 0.878378
286 NEC 0.482353 0.746667
287 D5M 0.482353 0.878378
288 NIA 0.481928 0.822785
289 Y3J 0.480519 0.726027
290 8PZ 0.480392 0.8
291 FAD 0.480315 0.851852
292 FAS 0.480315 0.851852
293 FDA 0.48 0.833333
294 N6P 0.479592 0.915493
295 GGZ 0.479167 0.825
296 SAI 0.478261 0.734177
297 SAH 0.478261 0.74359
298 NPW 0.477477 0.886076
299 NDP 0.477477 0.921053
300 AAM 0.476744 0.971429
301 AMZ 0.47561 0.916667
302 C2R 0.47561 0.90411
303 SMM 0.473684 0.686047
304 GTP 0.473684 0.92
305 NZQ 0.473214 0.909091
306 TXP 0.473214 0.921053
307 A3S 0.47191 0.810811
308 K3E 0.471154 0.792208
309 NWQ 0.46988 0.739726
310 SFD 0.46875 0.734043
311 AIR 0.468354 0.901408
312 AAT 0.468085 0.707317
313 EEM 0.468085 0.690476
314 7C5 0.466667 0.818182
315 Z5A 0.466667 0.77907
316 J7V 0.466667 0.833333
317 62F 0.465649 0.8625
318 N5O 0.465116 0.763158
319 HDV 0.463158 0.893333
320 KOY 0.462963 0.802632
321 FAY 0.462121 0.8625
322 DCA 0.461538 0.823529
323 A3T 0.461538 0.821918
324 ETB 0.461538 0.833333
325 A6D 0.46 0.722892
326 6K6 0.459184 0.930556
327 QXP 0.459184 0.785714
328 GEK 0.459184 0.7375
329 RFL 0.458647 0.821429
330 S7M 0.458333 0.690476
331 V47 0.458333 0.783784
332 NAP 0.458333 0.945205
333 4YB 0.457944 0.761364
334 CZF 0.457447 0.931507
335 TAP 0.454545 0.907895
336 N5A 0.454545 0.736842
337 FNK 0.454545 0.804598
338 WSA 0.454545 0.788235
339 COA 0.453782 0.823529
340 0T1 0.453782 0.823529
341 101 0.453488 0.878378
342 QBQ 0.452632 0.906667
343 DZ4 0.452632 0.881579
344 XNP 0.452174 0.873418
345 K2R 0.45098 0.88
346 NA0 0.45082 0.932432
347 7RP 0.448276 0.928571
348 K2W 0.447619 0.740741
349 GP3 0.446809 0.921053
350 TM1 0.446602 0.77381
351 APU 0.446429 0.894737
352 KL2 0.445783 0.837838
353 QXG 0.445545 0.776471
354 PUA 0.445378 0.884615
355 V1N 0.443396 0.917808
356 7RA 0.443182 0.957747
357 CAO 0.442623 0.795455
358 30N 0.442623 0.752688
359 COS 0.442623 0.804598
360 AMX 0.442623 0.833333
361 K38 0.442308 0.779221
362 QQY 0.44186 0.815789
363 ACK 0.44186 0.861111
364 649 0.441441 0.744444
365 R2V 0.441176 0.785714
366 0UM 0.44 0.698795
367 NHD 0.439655 0.905405
368 SCO 0.439024 0.823529
369 CMX 0.439024 0.823529
370 GCP 0.438776 0.896104
371 8BR 0.438202 0.906667
372 GNH 0.4375 0.907895
373 3AD 0.4375 0.805556
374 8Q2 0.4375 0.772727
375 O05 0.436893 0.843373
376 NVA 2AD 0.43617 0.759494
377 62X 0.435644 0.666667
378 K2H 0.435644 0.75641
379 ACO 0.435484 0.795455
380 FAM 0.435484 0.804598
381 FCX 0.435484 0.795455
382 9JJ 0.434783 0.8625
383 KY2 0.434343 0.731707
384 9GM 0.434343 0.896104
385 GNP 0.434343 0.896104
386 K3H 0.433962 0.75
387 NMX 0.433071 0.76087
388 MGP 0.43299 0.884615
389 26A 0.432099 0.763158
390 HAX 0.432 0.804598
391 K15 0.431373 0.682353
392 9BG 0.431034 0.896104
393 DG1 0.430894 0.921053
394 1DG 0.430894 0.921053
395 QQX 0.430233 0.805195
396 2VA 0.430108 0.8
397 S8M 0.43 0.759494
398 2MC 0.429688 0.769231
399 PLP AAD 0.428571 0.733333
400 6G0 0.428571 0.884615
401 3KK 0.428571 0.804598
402 P5F 0.428571 0.823529
403 NAD BBN 0.428571 0.841463
404 FYN 0.428571 0.823529
405 KGA 0.427481 0.744681
406 7L1 0.427419 0.795455
407 K2K 0.427184 0.7375
408 NX8 0.427083 0.716049
409 RMB 0.426966 0.873239
410 AS 0.426966 0.833333
411 FAI 0.426966 0.916667
412 KGJ 0.426357 0.752688
413 KYB 0.425743 0.731707
414 1RB 0.425287 0.885714
415 KGP 0.425197 0.729167
416 OXK 0.425197 0.804598
417 COK 0.425197 0.804598
418 SOP 0.425197 0.804598
419 MCD 0.425197 0.804598
420 CA6 0.425197 0.729167
421 YZS 0.425197 0.729167
422 G1R 0.424242 0.907895
423 CC5 0.423077 0.816901
424 SXZ 0.423077 0.710843
425 F2N 0.422535 0.813953
426 NAD CJ3 0.422222 0.811765
427 EO7 0.422222 0.788235
428 ANZ 0.422018 0.8
429 CMC 0.421875 0.804598
430 CO6 0.421875 0.804598
431 1VU 0.421875 0.795455
432 ZDA 0.421053 0.864865
433 GKE 0.420561 0.884615
434 GDC 0.420561 0.884615
435 GDD 0.420561 0.884615
436 NFD 0.420168 0.883117
437 GSP 0.42 0.873418
438 D3Y 0.42 0.789474
439 MC4 0.419847 0.76087
440 3D1 0.419753 0.773333
441 3L1 0.419753 0.773333
442 FA9 0.41958 0.864198
443 G 0.419355 0.906667
444 5GP 0.419355 0.906667
445 KB1 0.419048 0.698795
446 KY5 0.419048 0.725
447 SCD 0.418605 0.823529
448 CAJ 0.418605 0.804598
449 2BA 0.417582 0.915493
450 CMP 0.417582 0.901408
451 SO8 0.416667 0.789474
452 VRT 0.416667 0.769231
453 KFV 0.416667 0.736842
454 N01 0.416667 0.905405
455 1HE 0.415385 0.786517
456 3HC 0.415385 0.813953
457 BCO 0.415385 0.804598
458 MLC 0.415385 0.804598
459 IVC 0.415385 0.813953
460 A1S 0.415385 0.804598
461 NMN AMP PO4 0.415254 0.87013
462 2FA 0.414634 0.813333
463 MGO 0.414141 0.860759
464 FAJ 0.413793 0.831325
465 3NZ 0.413462 0.782051
466 KY8 0.413462 0.728395
467 Q34 0.412281 0.674419
468 LCV 0.412214 0.721649
469 COO 0.412214 0.804598
470 MCA 0.412214 0.795455
471 CAA 0.412214 0.813953
472 SO5 0.412214 0.721649
473 YE1 0.412214 0.813953
474 GAV 0.411765 0.884615
475 PRT 0.411215 0.931507
476 JLN 0.411111 0.890411
477 P2P 0.411111 0.902778
478 OZP 0.410714 0.728395
479 NWZ 0.410526 0.703704
480 ZZB 0.410256 0.77381
481 CNV FAD 0.410072 0.793103
482 YXR 0.409091 0.729167
483 2CP 0.409091 0.795455
484 YXS 0.409091 0.729167
485 SCA 0.409091 0.804598
486 SP1 0.409091 0.842105
487 RP1 0.409091 0.842105
488 103 0.409091 0.837838
489 PAX 0.408 0.829268
490 KYE 0.407407 0.714286
491 FAD NBT 0.407143 0.75
492 BYC 0.406015 0.804598
493 1GZ 0.406015 0.795455
494 IRC 0.406015 0.813953
495 CA8 0.406015 0.729167
496 3CP 0.406015 0.804598
497 COW 0.406015 0.795455
498 HGG 0.406015 0.804598
499 COF 0.406015 0.786517
500 2KQ 0.406015 0.786517
501 G2P 0.405941 0.884615
502 KXW 0.405405 0.707317
503 SLU 0.404959 0.770115
504 RBZ 0.404494 0.849315
505 1CZ 0.404412 0.795455
506 Q2P 0.403361 0.674419
507 COA FLC 0.403226 0.790698
508 FAQ 0.402985 0.804598
509 BCA 0.402985 0.795455
510 4CA 0.402985 0.795455
511 MTP 0.402439 0.730769
512 8OD 0.402062 0.945205
513 HZ2 0.401786 0.731707
514 CO7 0.401515 0.804598
515 ENQ 0.4 0.916667
516 GMV 0.4 0.896104
517 HXC 0.4 0.786517
518 G2R 0.4 0.884615
519 GRA 0.4 0.804598
520 HF7 0.4 0.893333
Ligand no: 2; Ligand: EMQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EMQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ADP; Similar ligands found: 65
No: Ligand Similarity coefficient
1 BMQ 1.0000
2 ADP ALF 0.9881
3 ADP AF3 0.9881
4 ADP VO4 0.9881
5 DGI 0.9763
6 GDP MG 0.9684
7 GDP BEF 0.9644
8 ALF GDP 0.9644
9 GDP ALF 0.9644
10 BEF GDP 0.9610
11 GDP AF3 0.9610
12 NYZ 0.9560
13 M7G 0.9527
14 GP2 0.9485
15 UDP 0.9410
16 G8D 0.9364
17 TYD 0.9340
18 CDP 0.9333
19 GCQ 0.9290
20 8GD 0.9252
21 CDP MG 0.9246
22 DUD 0.9233
23 YYY 0.9230
24 D4D 0.9127
25 KB7 0.9099
26 DUN 0.9081
27 TBD 0.9046
28 IMP 0.9020
29 IRP 0.8992
30 MGT 0.8986
31 FMP 0.8980
32 UDP UDP 0.8979
33 G3D 0.8938
34 UC5 0.8921
35 ALF 5GP 0.8902
36 7XL 0.8868
37 GTP MG 0.8843
38 XMP 0.8838
39 IMU 0.8829
40 MOD 0.8822
41 C8M 0.8795
42 A8M 0.8784
43 8OP 0.8777
44 DG 0.8750
45 DGP 0.8750
46 MSP 0.8735
47 G7M 0.8734
48 6MA 0.8734
49 6CG 0.8732
50 PFU 0.8701
51 FZT 0.8697
52 DBG 0.8693
53 DGT 0.8685
54 FZQ 0.8683
55 MZP 0.8680
56 93A 0.8679
57 S3N 0.8673
58 0RC 0.8661
59 TKW 0.8651
60 5FU 0.8637
61 FNU 0.8616
62 FZK 0.8607
63 UTP 0.8603
64 UP6 0.8572
65 NMN 0.8537
Ligand no: 2; Ligand: EMQ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q2Y; Ligand: ADP; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2q2y.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 2AWN ADP 8.71935
2 3DC4 ADP 47.9651
Pocket No.: 2; Query (leader) PDB : 2Q2Y; Ligand: MKR; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 2q2y.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 2AWN ADP 8.71935
2 3DC4 ADP 47.9651
Pocket No.: 3; Query (leader) PDB : 2Q2Y; Ligand: ADP; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 2q2y.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 2AWN ADP 8.71935
2 3DC4 ADP 47.9651
Pocket No.: 4; Query (leader) PDB : 2Q2Y; Ligand: MKR; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 2q2y.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 2AWN ADP 8.71935
2 3DC4 ADP 47.9651
APoc FAQ
Feedback