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 WITH HMG, COA, AND NADP+ HOMO SAPIENS OXIDOREDUCTASE CHOLESTEROL BIOSYNTHESIS HMG-COA NADPH
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC PORTION OF HUMAN HMG-COA 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 HMG-COA REDUCTASE INHIBITORS HOMO SAPIENS OXIDOREDUCTASE CHOLESTEROL BIOSYNTHESIS HMG-COA NADPH STATIN
Ref.: DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED 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 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....
70% 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....
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: 197
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 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
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 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
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: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2q6b.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2q6b.bio1) has 64 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found: 35
This union binding pocket(no: 3) in the query (biounit: 2q6b.bio1) has 65 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.02472 0.42697 None
2 2W58 ADP 0.01541 0.46282 1.48515
3 3TDC 0EU 0.009497 0.48807 1.5873
4 1ECE BGC BGC BGC BGC 0.02352 0.41202 1.67598
5 3NHB ADP 0.03801 0.4326 1.96078
6 3IPQ 965 0.01145 0.4071 2.12014
7 3B9Z CO2 0.02512 0.43408 2.31959
8 1JI0 ATP 0.0372 0.43049 2.5
9 2OG2 MLI 0.0447 0.43657 2.78552
10 3LRE ADP 0.02586 0.44955 3.09859
11 4WZ6 ATP 0.02332 0.44485 3.10345
12 1TV5 N8E 0.003853 0.48702 3.386
13 3CV2 COA 0.02702 0.43725 3.40136
14 4WX0 HXD 0.04889 0.40704 3.80228
15 1G6H ADP 0.01169 0.4673 3.89105
16 1WB4 SXX 0.04052 0.42556 4.7138
17 1XVB BHL BHL 0.02037 0.44958 5.39846
18 4MGD 27N 0.02932 0.42177 5.4902
19 2CBZ ATP 0.005341 0.48459 5.90717
20 2GN3 MAN 0.04012 0.43098 6.34921
21 2AWN ADP 0.002871 0.50877 6.56168
22 3B6C SDN 0.04223 0.42728 7.26496
23 4YDS ATP 0.04528 0.42552 7.89474
24 5C79 PBU 0.04894 0.42599 8
25 3B5J 12D 0.02323 0.44231 9.0535
26 2HYR BGC GLC 0.02814 0.43097 9.83607
27 2NU5 NAG 0.02789 0.4301 9.83607
28 2GUC MAN 0.02996 0.42537 9.83607
29 1GOJ ADP 0.02761 0.44805 10.1408
30 1RL4 BL5 0.02269 0.41265 11.1702
31 2VOH CIT 0.005141 0.45635 11.465
32 1NF8 BOG 0.02059 0.44212 12.0773
33 1JJ7 ADP 0.005155 0.48695 16.1538
34 4K3H 1OM 0.02182 0.4163 21.1864
35 4I4B NAD 0.000000001515 0.54433 32.7103
Pocket No.: 4; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2q6b.bio1) has 62 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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