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Receptor
PDB id Resolution Class Description Source Keywords
1DQA 2 Å EC: 1.1.1.34 COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE COA, AND NADP+ HOMO SAPIENS OXIDOREDUCTASE CHOLESTEROL BIOSYNTHESIS HMG-COA NADPH
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC PORTION OF HUMAN REDUCTASE: INSIGHTS INTO REGULATION OF ACTIVITY AND CATALYSIS. EMBO J. V. 19 819 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:101;
B:102;
C:103;
D:104;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
MAH A:201;
B:202;
C:204;
D:203;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
162.141 C6 H10 O5 CC(CC...
NAP A:1;
B:2;
C:3;
D:4;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q6B 2 Å EC: 1.1.1.34 DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED H REDUCTASE INHIBITORS HOMO SAPIENS OXIDOREDUCTASE CHOLESTEROL BIOSYNTHESIS HMG-COA NADPH ST
Ref.: DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RES HMG-COA REDUCTASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 17 4531 2007
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3CCZ Kd = 51.7 nM 5HI C28 H34 F N3 O6 CC(C)c1c(n....
2 3CCW Kd = 13.5 nM 4HI C27 H32 F N3 O5 CC(C)c1c(n....
3 3CDA Kd = 26.3 nM 8HI C33 H36 F N3 O7 S CC(C)n1c(c....
4 3CCT Kd = 27.4 nM 3HI C33 H35 F N2 O6 CC(C)c1c(c....
5 1HWK ic50 = 8 nM 117 C33 H35 F N2 O5 CC(C)c1c(c....
6 1DQ8 - MAH C6 H10 O5 CC(CC(=O)O....
7 1HWI ic50 = 28 nM 115 C24 H26 F N O4 CC(C)n1c2c....
8 2Q6B ic50 = 0.3 nM HR2 C30 H35 F N2 O5 CC(C)n1c(c....
9 1HWJ ic50 = 10 nM 116 C26 H36 F N O5 CC(C)c1c(c....
10 3BGL ic50 = 4.5 nM RID C30 H37 F N2 O7 S CC(C)c1c(c....
11 3CD7 Kd = 14.3 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
12 3CD5 Kd = 12.7 nM 7HI C31 H38 N2 O5 CCc1c(c2c(....
13 2Q1L ic50 = 12.4 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
14 2Q6C ic50 = 16.7 nM HR1 C33 H33 F N2 O5 CC(C)n1c(c....
15 2R4F ic50 = 1.5 nM RIE C29 H36 F N3 O5 CC(C)c1c(n....
16 3CD0 Kd = 26.9 nM 6HI C27 H31 F2 N3 O5 CC(C)n1c(c....
17 1HW9 ic50 = 11 nM SIM C25 H40 O6 CCC(C)(C)C....
18 1HW8 ic50 = 23 nM 114 C23 H36 O6 CC[C@H](C)....
19 3CDB Kd = 95.7 nM 9HI C33 H35 F2 N3 O7 S CC(C)c1c(c....
20 1HWL ic50 = 5 nM FBI C22 H30 F N3 O6 S CC(C)c1c(c....
21 1DQA - MAH C6 H10 O5 CC(CC(=O)O....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3CCZ Kd = 51.7 nM 5HI C28 H34 F N3 O6 CC(C)c1c(n....
2 3CCW Kd = 13.5 nM 4HI C27 H32 F N3 O5 CC(C)c1c(n....
3 3CDA Kd = 26.3 nM 8HI C33 H36 F N3 O7 S CC(C)n1c(c....
4 3CCT Kd = 27.4 nM 3HI C33 H35 F N2 O6 CC(C)c1c(c....
5 1HWK ic50 = 8 nM 117 C33 H35 F N2 O5 CC(C)c1c(c....
6 1DQ8 - MAH C6 H10 O5 CC(CC(=O)O....
7 1HWI ic50 = 28 nM 115 C24 H26 F N O4 CC(C)n1c2c....
8 2Q6B ic50 = 0.3 nM HR2 C30 H35 F N2 O5 CC(C)n1c(c....
9 1HWJ ic50 = 10 nM 116 C26 H36 F N O5 CC(C)c1c(c....
10 3BGL ic50 = 4.5 nM RID C30 H37 F N2 O7 S CC(C)c1c(c....
11 3CD7 Kd = 14.3 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
12 3CD5 Kd = 12.7 nM 7HI C31 H38 N2 O5 CCc1c(c2c(....
13 2Q1L ic50 = 12.4 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
14 2Q6C ic50 = 16.7 nM HR1 C33 H33 F N2 O5 CC(C)n1c(c....
15 2R4F ic50 = 1.5 nM RIE C29 H36 F N3 O5 CC(C)c1c(n....
16 3CD0 Kd = 26.9 nM 6HI C27 H31 F2 N3 O5 CC(C)n1c(c....
17 1HW9 ic50 = 11 nM SIM C25 H40 O6 CCC(C)(C)C....
18 1HW8 ic50 = 23 nM 114 C23 H36 O6 CC[C@H](C)....
19 3CDB Kd = 95.7 nM 9HI C33 H35 F2 N3 O7 S CC(C)c1c(c....
20 1HWL ic50 = 5 nM FBI C22 H30 F N3 O6 S CC(C)c1c(c....
21 1DQA - MAH C6 H10 O5 CC(CC(=O)O....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CCZ Kd = 51.7 nM 5HI C28 H34 F N3 O6 CC(C)c1c(n....
2 3CCW Kd = 13.5 nM 4HI C27 H32 F N3 O5 CC(C)c1c(n....
3 3CDA Kd = 26.3 nM 8HI C33 H36 F N3 O7 S CC(C)n1c(c....
4 3CCT Kd = 27.4 nM 3HI C33 H35 F N2 O6 CC(C)c1c(c....
5 1HWK ic50 = 8 nM 117 C33 H35 F N2 O5 CC(C)c1c(c....
6 1DQ8 - MAH C6 H10 O5 CC(CC(=O)O....
7 1HWI ic50 = 28 nM 115 C24 H26 F N O4 CC(C)n1c2c....
8 2Q6B ic50 = 0.3 nM HR2 C30 H35 F N2 O5 CC(C)n1c(c....
9 1HWJ ic50 = 10 nM 116 C26 H36 F N O5 CC(C)c1c(c....
10 3BGL ic50 = 4.5 nM RID C30 H37 F N2 O7 S CC(C)c1c(c....
11 3CD7 Kd = 14.3 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
12 3CD5 Kd = 12.7 nM 7HI C31 H38 N2 O5 CCc1c(c2c(....
13 2Q1L ic50 = 12.4 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
14 2Q6C ic50 = 16.7 nM HR1 C33 H33 F N2 O5 CC(C)n1c(c....
15 2R4F ic50 = 1.5 nM RIE C29 H36 F N3 O5 CC(C)c1c(n....
16 3CD0 Kd = 26.9 nM 6HI C27 H31 F2 N3 O5 CC(C)n1c(c....
17 1HW9 ic50 = 11 nM SIM C25 H40 O6 CCC(C)(C)C....
18 1HW8 ic50 = 23 nM 114 C23 H36 O6 CC[C@H](C)....
19 3CDB Kd = 95.7 nM 9HI C33 H35 F2 N3 O7 S CC(C)c1c(c....
20 1HWL ic50 = 5 nM FBI C22 H30 F N3 O6 S CC(C)c1c(c....
21 1DQA - MAH C6 H10 O5 CC(CC(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Ligand no: 2; Ligand: MAH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MAH 1 1
2 1CO 0.535714 0.666667
3 CIT 0.44 0.807692
4 PMV 0.428571 0.605263
Ligand no: 3; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found with APoc: 170
This union binding pocket(no: 1) in the query (biounit: 2q6b.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5NNT DPV None
3 4RJD TFP None
4 1GXU 2HP None
5 2C9O ADP 1.36054
6 2W58 ADP 1.48515
7 1V8B ADN 1.5873
8 6A20 ADP 1.60183
9 1ECE BGC BGC BGC BGC 1.67598
10 3KIF GDL 1.88679
11 1M2Z BOG 1.94553
12 3NHB ADP 1.96078
13 4OKD GLC GLC GLC 2.04082
14 3QVI K95 2.04082
15 5NC1 NAG 2.1097
16 3IPQ 965 2.12014
17 3VPC ADP 2.12766
18 4NKW PLO 2.22672
19 5ZXD ATP 2.26757
20 3B9Z CO2 2.31959
21 3WW2 SF9 2.34375
22 2Q1H AS4 2.4
23 2Y65 ADP 2.46575
24 4D81 ADP 2.4735
25 4PPF FLC 2.57143
26 2HHP FLC 2.72109
27 3I54 CMP 2.81124
28 1VLH PNS 2.89017
29 6MVU K4V 2.94785
30 3V2U ATP 2.96804
31 3LRE ADP 3.09859
32 4WZ6 ATP 3.10345
33 2RH1 CLR 3.1746
34 1YYE 196 3.35821
35 1TV5 N8E 3.386
36 3CV2 COA 3.40136
37 2XT3 ADP 3.48837
38 2X61 CH 3.48837
39 3EWK FAD 3.52423
40 3VPD BUA 3.55872
41 5C9J DAO 3.55872
42 1HK8 DGT 3.62812
43 1UA4 AMP 3.62812
44 6FX0 E9T 3.62812
45 2DVX 23A 3.66972
46 4U00 ADP 3.68852
47 1BG2 ADP 3.69231
48 2YJD YJD 3.75
49 3OLL EST 3.75
50 1YQT ADP 3.85488
51 2ZUX RAM 3.85488
52 2BCG GER 3.8835
53 1G6H ADP 3.89105
54 6BR9 6OU 3.89972
55 2PZE ATP 3.93013
56 3L0E G58 3.95257
57 6D28 NEC 4.0293
58 2QZ4 ADP 4.19847
59 6C1R EFD 4.2654
60 3E70 GDP 4.26829
61 1O98 2PG 4.30839
62 1NXJ TLA 4.37158
63 5UC9 MYR 4.42478
64 1N8V BDD 4.46429
65 1Z0F GDP 4.46927
66 2R40 20E 4.51128
67 5X30 7XF 4.52261
68 5CC2 CKA 4.5283
69 5XQL C2E 4.53515
70 1T5C ADP 4.58453
71 4DOL PLM 4.60829
72 3KCC CMP 4.61538
73 5YV5 ADP 4.7619
74 4DE3 DN8 4.94297
75 1B0U ATP 4.96183
76 3O01 DXC 4.98866
77 3UXL CFI 4.98866
78 1Z0A GDP 5.17241
79 2D2F ADP 5.2
80 1R6N 434 5.21327
81 3JRX S1A 5.21542
82 1IZC PYR 5.30973
83 5DXG EST 5.36398
84 5WGD EST 5.36398
85 5DXE EST 5.36398
86 5WGQ EST 5.36398
87 1XVB BHL BHL 5.39846
88 1XVB 3BR 5.39846
89 5HYR EST 5.42636
90 2QA8 GEN 5.42636
91 2QZO KN1 5.42636
92 6CB2 OLC 5.46075
93 4MG9 27K 5.4902
94 4MGD 27N 5.4902
95 4MG8 27J 5.4902
96 4TUZ 36J 5.4902
97 4MG7 27H 5.4902
98 6BR8 6OU 5.55556
99 4TV1 36M 5.57769
100 3UUD EST 5.57769
101 3TL1 JRO 5.66038
102 1H41 GCV 5.66893
103 1V08 NTZ 5.66893
104 5E5U MLI 5.68182
105 1FX8 BOG 5.69395
106 6DIO NAD 5.82751
107 6DIO CIT 5.82751
108 5N6N SUC 5.83333
109 5LX9 OLB 5.86319
110 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.89569
111 2CBZ ATP 5.90717
112 1YC4 43P 6.06061
113 2VVG ADP 6.28571
114 2GN3 MAN 6.34921
115 1Q19 SSC 6.34921
116 5W7B MYR 6.3981
117 1G16 GDP 6.47059
118 2AWN ADP 6.56168
119 3FAL REA 6.61157
120 3FAL LO2 6.61157
121 3NJQ NJQ 6.73575
122 5UGW GSH 6.85714
123 3JWH SAH 6.91244
124 1G42 CP2 7.09459
125 1L6O SER LEU LYS LEU MET THR THR VAL 7.36842
126 5LWY OLB 7.56302
127 3Q72 GNP 7.83133
128 5M36 9SZ 7.89474
129 5EY0 GTP 8.0292
130 2UXI G50 8.09524
131 3H4S ADP 8.14815
132 1W55 GPP 8.39002
133 1K4M CIT 8.4507
134 2F99 AKV 8.49673
135 6CGN DA 8.61678
136 5V4R MGT 8.64198
137 3B5J 12D 9.0535
138 3KIH GDL 9.27835
139 4JWK CTN 9.32642
140 5OCA 9QZ 9.52381
141 5UC4 83S 9.54545
142 2HYQ MAN MAN 9.83607
143 2GUD MAN 9.83607
144 2HYR BGC GLC 9.83607
145 2NU5 NAG 9.83607
146 2NUO BGC 9.83607
147 2GUC MAN 9.83607
148 2GUD BMA 9.83607
149 4XB4 45D 9.86842
150 5JBX COA 9.96169
151 2WOR 2AN 10
152 1GOJ ADP 10.1408
153 1UZ4 IFL 10.6576
154 3ZIA ADP 11.5942
155 1NF8 BOG 12.0773
156 2BHW NEX 12.5
157 4DW4 U5P 12.5749
158 1VG9 GDP 13.5135
159 1JJ7 ADP 16.1538
160 1XPJ TLA 16.6667
161 2KIN ADP 18
162 5X13 HC4 21.2766
163 2Y69 CHD 21.4286
164 5Z84 CHD 25.6881
165 5ZCO CHD 25.6881
166 4OGQ 7PH 29.0323
167 4OGQ UMQ 29.0323
168 2V7Q ADP 30
169 4I4B NAD 32.7103
170 4I4B 1CV 32.7103
Pocket No.: 2; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 2q6b.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 2HFP NSI 1.77305
3 4RW3 TDA 1.98676
4 3LDW ZOL 2.0202
5 3HCH RSM 2.05479
6 4IAW LIZ 2.12766
7 4Q0A 4OA 2.31788
8 1NY5 ADP 2.32558
9 4MIX UD1 2.38095
10 2J5V PCA 2.45232
11 5A1S FLC 2.49433
12 1QPB PYM 2.49433
13 5GQX GLC GLC GLC GLC 2.49433
14 5U9J GER 2.95858
15 4ETZ C2E 3.7037
16 3BEO UDP 4
17 3GD8 GOL 4.03587
18 1JT2 FER 4.47761
19 1W96 S1A 4.51264
20 4CT7 TRP 4.52675
21 1WB4 SXX 4.7138
22 2VWA PTY 4.9505
23 4YMU ATP 5
24 4MGA 27L 5.4902
25 3UUA 0CZ 5.57769
26 5NM7 GLY 5.6391
27 1ZGS XMM 5.89569
28 3ZPG 5GP 6.02094
29 6F5W KG1 6.23306
30 2GN3 MMA 6.34921
31 1XQP 8HG 6.64062
32 1ZED PNP 7.43802
33 2WR1 NAG 7.93651
34 4G86 BNT 8.09859
35 4LED XXR 8.58209
36 4L50 D8X 8.64662
37 6AYI C3G 10.5528
38 2VOH CIT 11.465
39 3N7S 3N7 12.1739
40 5W97 CHD 25.6881
Pocket No.: 3; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found with APoc: 33
This union binding pocket(no: 3) in the query (biounit: 2q6b.bio1) has 65 residues
No: Leader PDB Ligand Sequence Similarity
1 3BFV ADP 1.47601
2 3TDC 0EU 1.5873
3 3BQD DAY 1.96078
4 3BMN AX3 2.08333
5 1OXV ANP 2.26629
6 3GL0 HXX 2.29226
7 1JI0 ATP 2.5
8 2OG2 MLI 2.78552
9 6BYF CIT 2.94118
10 4FRZ ADP 3.10881
11 3HQP FDP 3.40136
12 3VPD CIT 3.55872
13 5IUY BOG 3.85488
14 1OBD ATP 3.92157
15 4GAA BES 4.08163
16 5C9P FUC 4.19948
17 5AZC PGT 4.33333
18 2HIM ASP 4.53515
19 4MGB XDH 5.4902
20 2BJ4 OHT 5.55556
21 4N9I PCG 5.71429
22 4JX1 CAH 6.0241
23 5GLN XYP XYP XYP 6.97674
24 3H0A D30 7.01754
25 3B6C SDN 7.26496
26 3JQQ FAD 7.27848
27 4YDS ATP 7.89474
28 3BEJ MUF 7.98319
29 5C79 PBU 8
30 4V1F BQ1 10.4651
31 1FLJ GSH 11.1538
32 1RL4 BL5 11.1702
33 4K3H 1OM 21.1864
Pocket No.: 4; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 2q6b.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
1 6GKV F2W 1.9943
2 2F7A BEZ 3.01724
3 2IGA XX3 3.28767
4 6H8S FSZ 3.32226
5 4WX0 HXD 3.80228
6 2VDV SAM 5.69106
7 5WSY 7UC 5.78035
8 3GJ7 GDP 6.12245
9 2D5X L35 6.16438
10 2P3V SRT 7.42188
11 1UO4 PIH 11.7647
12 3GJ8 GDP 19.5652
13 3GJ3 GDP 24.2424
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