-->
Receptor
PDB id Resolution Class Description Source Keywords
4O08 1.95 Å EC: 3.2.2.10 CRYSTAL STRUCTURE OF BACILLUS MEGATERIUM EPOXIDE HYDROLASE I WITH AN INHIBITOR BACILLUS MEGATERIUM A/B HYDROLASE FOLD EPOXIDE HYDROLASE HYDROLASE-HYDROLASE ICOMPLEX
Ref.: ENGINEERING OF AN EPOXIDE HYDROLASE FOR EFFICIENT BIORESOLUTION OF BULKY PHARMACO SUBSTRATES. PROC.NATL.ACAD.SCI.USA V. 111 15717 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO6 A:303;
A:301;
B:302;
B:301;
A:302;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
151.163 C8 H9 N O2 c1ccc...
SO4 A:305;
A:304;
B:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O08 1.95 Å EC: 3.2.2.10 CRYSTAL STRUCTURE OF BACILLUS MEGATERIUM EPOXIDE HYDROLASE I WITH AN INHIBITOR BACILLUS MEGATERIUM A/B HYDROLASE FOLD EPOXIDE HYDROLASE HYDROLASE-HYDROLASE ICOMPLEX
Ref.: ENGINEERING OF AN EPOXIDE HYDROLASE FOR EFFICIENT BIORESOLUTION OF BULKY PHARMACO SUBSTRATES. PROC.NATL.ACAD.SCI.USA V. 111 15717 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4O08 - PO6 C8 H9 N O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4O08 - PO6 C8 H9 N O2 c1ccc(cc1)....
50% Homology Family (80)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WKA ic50 = 29 uM S0G C10 H16 N4 O2 CN1C(=C(C(....
2 5ALW ic50 = 7.05 uM JQN C17 H15 N O2 S Cc1ccc(cc1....
3 5AIB ic50 = 160 uM KJU C8 H6 Cl N O2 c1cc2c(cc1....
4 3WKD ic50 = 171 uM S0K C15 H16 N2 O2 S c1ccc(c(c1....
5 5ALP ic50 < 0.086 uM QYD C17 H17 N3 O3 S c1ccc(cc1)....
6 5AK5 ic50 = 0.086 uM V2Z C12 H13 N3 O CCCC1=NC(=....
7 4Y2S ic50 = 52 uM 49P C10 H7 F3 N2 O c1cc(cc(c1....
8 5ALJ ic50 = 2.737 uM T5J C17 H15 F N2 O Cc1ccc(cc1....
9 5ALO ic50 = 0.738 uM A0J C20 H19 N3 O C[C@]1(c2c....
10 5AM3 ic50 = 0.005 uM AUB C24 H32 N2 O4 c1cc(ccc1C....
11 4Y2P ic50 = 2200 uM 3C5 C13 H14 N2 CNCc1cccc(....
12 3WK8 ic50 = 49 uM S0E C8 H5 F3 N2 S c1cc2c(cc1....
13 5ALI ic50 < 0.086 uM Q3B C27 H26 N8 O3 S COc1ccc(cc....
14 5AK3 ic50 = 8.49 uM XM0 C9 H11 N c1ccc2c(c1....
15 5AKJ ic50 < 1.37 uM 6N4 C9 H10 N2 O S c1ccc2c(c1....
16 5AIC ic50 = 49.6 uM TGX C9 H9 N O S Cc1ccc2c(c....
17 5ALV ic50 = 43.48 uM 6TZ C9 H7 F N2 c1cc(cc(c1....
18 3WK9 ic50 = 70 uM S0F C10 H9 Br N2 S c1cc(ccc1C....
19 5AKK ic50 = 99.3 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
20 1VJ5 ic50 = 0.12 uM CIU C13 H17 I N2 O c1cc(ccc1N....
21 4Y2Q ic50 = 1200 uM 49N C10 H12 F3 N3 c1cc(c(nc1....
22 5ALY ic50 = 0.1845 uM B7H C15 H13 F N4 O Cc1c(n[nH]....
23 5ALH ic50 < 0.086 uM 4UA C29 H35 N3 O4 S Cc1ccc(cc1....
24 3I1Y ic50 = 7 nM 33N C21 H20 N2 O c1ccc(cc1)....
25 5FP0 ic50 = 0.017 uM SZC C19 H18 F3 N3 O2 S c1cc2c(c(c....
26 5AM5 ic50 = 1.82 uM 6NZ C14 H21 N O CCCC1=CC(=....
27 5ALX ic50 = 3.277 uM DUL C13 H13 N O S2 CCSc1cccc(....
28 5AIA ic50 = 6.268 uM KWB C13 H15 O3 c1cc(c(cc1....
29 5ALG ic50 = 0.03 uM R4N C25 H21 Cl N2 O4 S c1ccc2c(c1....
30 5AM2 ic50 = 9.685 uM KUF C10 H9 N O Cc1ccc2c(c....
31 4Y2Y ic50 = 9 uM 49Z C14 H16 F N S Cc1ccc(s1)....
32 5AKH ic50 = 0.256 uM 6NM C15 H10 F3 N3 c1cc(cc(c1....
33 5AKZ ic50 = 5.49 uM 6NX C8 H16 N2 O CNC(=O)NC1....
34 5ALT ic50 = 13.1 uM 9XZ C11 H10 N6 S Cn1nc(nn1)....
35 4Y2V ic50 = 91 uM 4A5 C8 H9 Br N2 O2 c1c(c(nn1C....
36 5AI8 ic50 = 125.6 uM K2T C8 H8 N2 S Cc1ccc2c(c....
37 5AI4 ic50 = 331.7 uM 4VY C8 H11 Br N2 O CN(CCO)c1c....
38 3I28 ic50 = 6 nM 34N C24 H21 F N2 O3 S CS(=O)(=O)....
39 5AKI ic50 = 0.754 uM 6NF C15 H20 N4 c1cnccc1c2....
40 5AK4 ic50 = 59.2 uM GVG C10 H10 N2 Cc1c(c[nH]....
41 5ALL ic50 = 2.678 uM II6 C9 H19 N O C[C@@H]1C[....
42 3WK6 ic50 = 6.3 uM S0B C12 H16 N2 S C[C@@H]1CN....
43 5AKX - 8NY C7 H5 I N2 c1cc2c(cc1....
44 5AI0 ic50 = 206.4 uM JF6 C8 H7 N3 O c1ccc(cc1)....
45 5ALN ic50 = 0.267 uM 5ZM C16 H14 F N O CC1(c2cc(c....
46 5ALZ ic50 = 0.006 uM XQ9 C17 H29 N3 O3 S CS(=O)(=O)....
47 5AKE ic50 = 0.015 uM 6N0 C18 H16 F2 N2 O3 S c1ccc2c(c1....
48 1ZD3 ic50 > 500 uM NC4 C11 H20 N2 O3 C1CCC(CC1)....
49 5AI9 ic50 = 0.244 uM K78 C20 H26 Br N O CC(C)(C)c1....
50 5ALK ic50 = 0.252 uM WMR C15 H22 N4 S CCCCc1c2c(....
51 4Y2T ic50 = 150 uM 49Q C16 H18 O2 c1ccc(cc1)....
52 5ALE ic50 = 1.132 uM ONR C9 H6 Cl N O2 c1cc(c(cc1....
53 5AM0 ic50 = 1.32 uM LWS C15 H15 F N2 O CC1(c2cc(c....
54 5AM4 ic50 = 0.113 uM MVJ C18 H23 N O2 c1cc2c(cc1....
55 4Y2J ic50 = 800 uM 49G C13 H17 N3 Cn1ccc(n1)....
56 4Y2X ic50 = 0.51 uM 4A0 C19 H27 N O c1ccc(c(c1....
57 5AM1 ic50 = 0.003 uM I5T C23 H24 N2 O3 c1ccc(cc1)....
58 5AK6 ic50 = 362.4 uM YPN C7 H8 Cl N O S c1cc(ncc1C....
59 5AI5 ic50 = 0.093 uM BSU C13 H12 N2 O c1ccc(cc1)....
60 3WK4 ic50 = 7.4 uM S0A C12 H16 N2 O C[C@H](C1C....
61 3WKC ic50 = 195 uM S0J C14 H19 N3 O S Cc1cc(c(n1....
62 5AKL ic50 < 0.086 uM 6N8 C20 H20 N2 O c1ccc(cc1)....
63 5ALD ic50 = 1.08 uM FCW C14 H17 N O c1cc2c(cc1....
64 5AKY - 6NJ C15 H14 N2 c1ccc(cc1)....
65 5ALU ic50 = 0.022 uM HD2 C24 H34 N4 O3 c1c(c(nc(n....
66 5ALF ic50 = 0.204 uM OE1 C19 H23 N3 O2 S CCCN(CCC)S....
67 3WKB ic50 = 61 uM S0I C15 H14 N2 O c1ccc(cc1)....
68 4Y2R - 49O C10 H12 N4 c1cc(c(nc1....
69 3WK7 ic50 = 127 uM S0D C11 H10 N4 Cn1cc(cn1)....
70 5ALM ic50 = 0.294 uM 7GM C16 H23 N O S C[C@]1(CCN....
71 5AI6 ic50 = 40.19 uM 4XH C9 H6 Br N c1cc2c(ccc....
72 3ANT ic50 = 8.5 nM S82 C20 H26 N4 O2 CC(C)c1nc(....
73 4JNC ic50 = 3 nM 1LF C19 H23 F3 N6 O Cc1nc(nc(n....
74 6FR2 ic50 = 4.99 nM E3N C21 H30 F3 N3 O5 S CC(C)S(=O)....
75 4X6X ic50 = 2.3 nM S74 C30 H32 N2 O4 c1ccc(cc1)....
76 4X6Y - S94 C21 H24 N2 O2 c1ccc(cc1)....
77 3ANS ic50 = 565 nM S38 C17 H14 N2 O c1ccc(cc1)....
78 4O08 - PO6 C8 H9 N O2 c1ccc(cc1)....
79 2CJP Ki = 0.8 mM VPR C8 H17 N O CCCC(CCC)C....
80 5NG7 - SER C3 H7 N O3 C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PO6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PO6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O08; Ligand: PO6; Similar sites found with APoc: 35
This union binding pocket(no: 1) in the query (biounit: 4o08.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3WRB GDE 1.86916
2 1IY8 NAD 2.24719
3 1M7Y PPG 2.49221
4 2HGS ADP 2.80374
5 1QG6 NAD 3.06513
6 2MBR FAD 3.11526
7 5SYN 71T 4.329
8 4YRY FAD 4.36137
9 4PIO AVI 4.36137
10 5I7S E9P 5.43478
11 5I7S NAD 5.43478
12 6EOP SER LEU ARG PHE LEU TYR GLU GLY 5.919
13 4GVF NAG 5.919
14 4GVF NDG 5.919
15 5XNC MTA 6.85358
16 6IKG MET ALA ALA 7.16511
17 6FKW PQQ 7.78816
18 2YPO PHE 8.09969
19 3OIG NAD 8.27068
20 1H5R THM 8.53242
21 1H5T TYD 8.53242
22 3G0I VPR 14.6417
23 3OJF NDP 14.786
24 3OJF IMJ 14.786
25 3R3V FAH 16.9935
26 4G9E C4L 17.5627
27 2DHC DCE 18.3871
28 1XRO LEU 19.7952
29 1G42 CP2 21.6216
30 5HK9 64O 37.8738
31 1A8U BEZ 38.6282
32 2WUF KEM 42.6117
33 2OCI TYC 43.3071
34 4F5Z BEZ 43.4783
35 2ZJF BSU 43.6137
Pocket No.: 2; Query (leader) PDB : 4O08; Ligand: PO6; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 4o08.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZAT NAP 1.53846
2 1GTE FMN 1.86916
3 1GTE IUR 1.86916
4 1PJS SAH 1.86916
5 2AKO ADP 2.39044
6 5HGZ ACO 2.46914
7 2XCG XCG 2.49221
8 3AI7 TPP 2.49221
9 5HH0 COA 3
10 4NJS G08 3.0303
11 1RF6 S3P 3.11526
12 1RF6 GPJ 3.11526
13 4RHE FMN 3.82775
14 4MKG AP5 4.60829
15 3W68 VIV 4.88722
16 5KTN 13P 4.93421
17 2YBQ SAH 4.98442
18 1UZH CAP 5.919
19 2V63 CAP 6.42857
20 2VDH CAP 6.42857
21 2V68 CAP 6.42857
22 5LYR MAN MNM 6.54206
23 3WCA FPS 6.85358
24 2X3J ATP 7.16511
25 1A8R GTP 7.23982
26 2RHQ GAX 7.48299
27 5IXG OTP 14.2012
28 1R5L VIV 14.8855
Pocket No.: 3; Query (leader) PDB : 4O08; Ligand: PO6; Similar sites found with APoc: 171
This union binding pocket(no: 3) in the query (biounit: 4o08.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1TUK PGM None
2 2RKN LP3 None
3 4WG0 CHD None
4 4RPM HXC 1.24611
5 6F6E PLM 1.58228
6 4U63 FAD 1.60643
7 1KSK URA 1.7094
8 3RT4 LP5 1.75439
9 3LDW ZOL 1.86916
10 3NTY NAP 1.86916
11 3ORQ ADP 1.86916
12 6BLD DXJ 1.86916
13 3E85 BSU 1.89873
14 3GN8 DEX 2.00803
15 6AD9 KK4 2.09059
16 3OV6 MK0 2.18069
17 4EIL NDP 2.18069
18 4NKW PLO 2.18069
19 5MLR GRQ 2.18069
20 5MLR NAP 2.18069
21 1EZ4 NAD 2.20126
22 5DM1 SAH 2.24719
23 5DM1 5D7 2.24719
24 1YDK GTX 2.25225
25 3H2K BOG 2.267
26 3KJS NAP 2.49221
27 1Y8Q ATP 2.49221
28 4JZX 476 2.49221
29 3A51 VDY 2.49221
30 1LAN LEU 2.49221
31 5E70 RCD 2.49221
32 1GNI OLA 2.80374
33 6EL3 NAP 2.80374
34 5IM3 DTP 2.80374
35 2ZGY GDP 2.8125
36 3KDU NKS 2.88809
37 5EW9 5VC 2.95203
38 3AL3 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 2.97872
39 3DCT 064 2.97872
40 2P54 735 2.99625
41 3OKI OKI 3.00429
42 4DDY DN6 3.04183
43 3RUU 37G 3.05677
44 4IGH 1EA 3.11526
45 4IGH ORO 3.11526
46 4IGH FMN 3.11526
47 3EUT DCR 3.11526
48 16PK BIS 3.11526
49 4LPG 1MV 3.11526
50 4EKQ NPO 3.20856
51 2ALG DAO 3.26087
52 1JQ9 PHE LEU SER TYR LYS 3.30579
53 3T64 DU3 3.31492
54 2GJ3 FAD 3.33333
55 5DLY SAH 3.38346
56 5DLY 5D7 3.38346
57 2QCX PF1 3.42205
58 5EXT ADP 3.46154
59 2WPX ACO 3.53982
60 4GV8 DUP 3.5503
61 3WHB DCC 3.60825
62 3EVF GTA 3.61011
63 1XXA ARG 3.84615
64 1SR7 MOF 3.861
65 2VPR TDC 3.86473
66 3ZCN ATP 4.04984
67 1EBL COA 4.10095
68 1PN4 HDC 4.28571
69 2E2P ADP 4.34783
70 1RE9 DSO 4.36137
71 3UMV FAD 4.36137
72 3EEL 53T 4.40529
73 3QKD HI0 4.41989
74 5F4B FMN 4.45545
75 1OJ4 CDM 4.59364
76 1NJJ GET 4.6729
77 1YUC EPH 4.70588
78 5I60 67W 4.87805
79 1ZDU P3A 4.89796
80 2Z3U CRR 4.98442
81 2C9E PID 4.98442
82 5FDZ 5X0 5.04202
83 3ZLR X0B 5.06329
84 5HV0 AKG 5.06912
85 5XPL 8C9 5.16605
86 1TED MYR 5.29595
87 1XVB BHL 5.29595
88 1ZXM ANP 5.29595
89 2XXP DSL 5.29595
90 1R6U TYM 5.29595
91 2FR6 URI 5.47945
92 1UVC STE 5.49451
93 4M73 SAH 5.60748
94 4M73 M72 5.60748
95 1AOE GW3 5.72917
96 1AOE NDP 5.72917
97 3KV8 FAH 5.7554
98 4UBS DIF 5.919
99 4LBP 1WG 6
100 5B4B LP5 6.04839
101 4WUJ FMN 6.12245
102 5IDM ANP 6.14525
103 1U7Z PMT 6.19469
104 2Q4G CIT 6.20155
105 1GHE ACO 6.21469
106 5LD8 6U5 6.23053
107 5NTP 98E 6.30252
108 1RTW MP5 6.36364
109 3EE4 MYR 6.50155
110 4I4B NAD 6.54206
111 3ZOK GLY 6.54206
112 5FOI MY8 6.54206
113 5NJI 8Z2 6.85358
114 5ZM4 9FU 6.86275
115 5G41 AP5 7.17489
116 5F1H 5U6 7.31707
117 1Q1Y BB2 7.32984
118 5N18 8HZ 7.33945
119 3VC1 SAH 7.37179
120 5X5M 7YU 7.40741
121 2P1C GG3 7.47664
122 2HFK E4H 7.52351
123 5GQX GLC GLC GLC 7.78816
124 5ORG 6DB 7.98479
125 2ZKJ ADP 8.09969
126 1LRI CLR 8.16327
127 1PFY MSP 8.41121
128 2QQF A1R 8.44156
129 4UCI GTP 8.72274
130 6BJO DUY 8.8
131 2ZFZ ARG 8.86076
132 1N9L FMN 9.17431
133 5G5W R8C 9.28571
134 1NHZ 486 9.28571
135 3UR0 SVR 9.34579
136 4DXJ IPE 9.34579
137 4DXJ 0M9 9.34579
138 4MKF AP5 9.34579
139 4AF5 CIT 9.47368
140 4YSX EPH 10.1064
141 4P6X HCY 10.1961
142 2AIB ERG 10.2041
143 5X3R 7Y3 10.2439
144 4P6W MOF 10.3175
145 2VSU ACO 10.5455
146 4WZV E40 10.625
147 3GON PMV 10.9034
148 4Y30 49L 11.215
149 4Y30 SAH 11.215
150 5I8G 69E 11.838
151 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 12.5
152 4K49 HFQ 12.5
153 5ML0 P2L 12.7273
154 5VWK PRO ALA TRP ASP GLU THR ASN LEU 13.1148
155 3D72 FAD 13.4228
156 2CIG 1DG 13.8365
157 1PIG AGL GLC HMC AGL GLC BGC 14.6417
158 2BCG GER 15.0485
159 4KM2 ATR 15.0838
160 4KM2 TOP 15.0838
161 3L9R L9Q 15.3061
162 3DFR NDP 16.0494
163 4XB4 45D 18.4211
164 3QUZ QUV 18.6722
165 5WZU 7W3 19.5122
166 5U3B 7TD 19.7324
167 4V03 ADP 20.6226
168 4FLP JQ1 21.8487
169 1BWO LPC 24.4444
170 5UWA 8ND 25.6158
171 3KP6 SAL 34.4371
Pocket No.: 4; Query (leader) PDB : 4O08; Ligand: PO6; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 4o08.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2FKW RG1 None
2 1YC5 NCA 1.62602
3 5V2J UDP 2.18069
4 5V2J 7WV 2.18069
5 2C78 GNP 2.80374
6 5OJI NAP 3.46154
7 5OJI ISN 3.46154
8 1TMM APC 4.43038
9 1B7H LYS NLE LYS 4.6729
10 1U8V FAD 4.98442
11 3LOO B4P 5.29595
12 5THY SAH 7.16511
13 6BFN DL1 8.77193
Pocket No.: 5; Query (leader) PDB : 4O08; Ligand: PO6; Similar sites found with APoc: 22
This union binding pocket(no: 5) in the query (biounit: 4o08.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1SVM ATP 2.18069
2 4KRG SAH 2.80374
3 5KY3 GFB 2.80374
4 3E5A VX6 2.98507
5 1QG6 TCL 3.06513
6 1T9D FAD 3.11526
7 1H0H MGD 3.27103
8 1ZHX HC3 3.42679
9 5UIU 8CG 4.36137
10 5UTQ OAN 6
11 4RSL FAD 6.23053
12 3ZOK NAD 6.54206
13 2WYV NAD 6.89655
14 3NVD OAN 7.16511
15 6AM8 PLT 7.47664
16 4D42 NAP 8.51064
17 4D42 W0I 8.51064
18 3FRH SAH 9.09091
19 2HU5 GLY PHE 9.96885
20 2J9C ATP 16.8067
21 6AP6 TLF 18.2156
22 6AP8 BNY 24.9071
APoc FAQ
Feedback