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Receptor
PDB id Resolution Class Description Source Keywords
3CDB 2.3 Å EC: 1.1.1.34 THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA INHIBITORS HOMO SAPIENS OXIDOREDUCTASE CHOLESTEROL BIOSYNTHESIS HMG-COA NADPH STALTERNATIVE SPLICING ENDOPLASMIC RETICULUM GLYCOPROTEIN SYNTHESIS MEMBRANE PEROXISOME POLYMORPHISM STEROID BIOSTRANSMEMBRANE
Ref.: THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN INHIBITORS OF 3-HYDROXY-3-METHYLGLUTARYL COENZYME A REDUCTASE. J.MED.CHEM. V. 51 3804 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9HI A:1;
A:2;
C:4;
D:3;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 95.7 nM
655.709 C33 H35 F2 N3 O7 S CC(C)...
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: 9HI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 9HI 1 1
2 RID 0.526786 0.849462
3 117 0.509091 0.755814
4 3HI 0.482759 0.722222
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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