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Receptor
PDB id Resolution Class Description Source Keywords
2OCI 1.9 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF VALACYCLOVIR HYDROLASE COMPLEXED WITH A PRODUCT ANALOGUE HOMO SAPIENS ALPHA BETA HYDROLASE FOLD
Ref.: MOLECULAR BASIS OF PRODRUG ACTIVATION BY HUMAN VALACYCLOVIRASE, AN ALPHA-AMINO ACID ESTER HYDROLASE. J.BIOL.CHEM. V. 283 9318 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:302;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
MN A:301;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
TYC A:401;
Valid;
none;
submit data
180.204 C9 H12 N2 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OCI 1.9 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF VALACYCLOVIR HYDROLASE COMPLEXED WITH A PRODUCT ANALOGUE HOMO SAPIENS ALPHA BETA HYDROLASE FOLD
Ref.: MOLECULAR BASIS OF PRODRUG ACTIVATION BY HUMAN VALACYCLOVIRASE, AN ALPHA-AMINO ACID ESTER HYDROLASE. J.BIOL.CHEM. V. 283 9318 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2OCI - TYC C9 H12 N2 O2 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2OCI - TYC C9 H12 N2 O2 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2OCI - TYC C9 H12 N2 O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 TYC 1 1
2 TYR 0.694444 0.78125
3 DTY 0.694444 0.78125
4 AEG 0.527778 0.625
5 NFA 0.526316 0.766667
6 TYE 0.487179 0.727273
7 PFF 0.44186 0.628571
8 485 0.42623 0.681818
9 3NF 0.425532 0.75
10 4BF 0.409091 0.628571
11 PHI 0.409091 0.628571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OCI; Ligand: TYC; Similar sites found with APoc: 169
This union binding pocket(no: 1) in the query (biounit: 2oci.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 2IFB PLM None
3 4V24 GYR 1.5748
4 1H8S AIC 1.5873
5 1UWC FER 1.9685
6 1DNP FAD 1.9685
7 2QXL ATP 1.9685
8 5UR1 YY9 1.9685
9 5JKG 6LF 1.9685
10 3EWK FAD 2.20264
11 1JT2 FER 2.3622
12 5OBU ANP 2.3622
13 5OBY ANP 2.3622
14 3F70 MLZ 2.3622
15 4LZJ 22H 2.3622
16 4OB6 S2T 2.3622
17 1I7L ATP 2.75591
18 6F5W KG1 2.75591
19 6G3R ADP 2.75591
20 5AR0 GB8 2.75591
21 6ADI 9UO 2.75591
22 1T8U UAP SGN IDS SGN 2.75591
23 6ECU SAH 2.75591
24 4N6H EJ4 2.75591
25 5JU6 BGC 2.75591
26 6D6L FY4 2.94118
27 1PZL MYR 2.95359
28 2YFB SIN 3.10078
29 2E7Z MGD 3.14961
30 4X60 SFG 3.14961
31 2QZO KN1 3.14961
32 5HWO HMG 3.14961
33 5FPE 3TR 3.14961
34 5E72 SAM 3.14961
35 2BJ4 OHT 3.1746
36 5EFW FMN 3.44828
37 2I0G I0G 3.54331
38 6EQS BV8 3.54331
39 3GGO ENO 3.54331
40 3GGO NAI 3.54331
41 4LSJ LSJ 3.54331
42 1NVM NAD 3.93701
43 3UMV FAD 3.93701
44 4MFL MFK 3.93701
45 3R1V AZB 3.93701
46 2ZWA SAH 3.93701
47 5UC9 MYR 3.9823
48 1U1W 3HA 4.02685
49 1MJJ HAL 4.10959
50 5A8E XTK 4.12698
51 2Z77 HE7 4.31655
52 3JUQ AKD 4.32432
53 4M8E 29V 4.329
54 5LD8 6U5 4.33071
55 2V7Y ADP 4.33071
56 3Q9T FAY 4.33071
57 5V2J 7WV 4.33071
58 5V2J UDP 4.33071
59 3RGA ILD 4.33071
60 3ZLR X0B 4.43038
61 6ASY ATP 4.72441
62 3WCA FPS 4.72441
63 5EXW 7DT 4.72441
64 3CH6 NAP 4.72441
65 3CH6 311 4.72441
66 3V66 D3A 4.72441
67 5IXK 6EW 4.82456
68 3LXI CAM 5.11811
69 2CHN NGT 5.11811
70 3LDQ 3P1 5.26316
71 1QNF HDF 5.51181
72 1QNF FAD 5.51181
73 5WQJ 7N3 5.51181
74 4GCZ FMN 5.51181
75 4BJ8 BTN 5.55556
76 5FS0 5JC 5.6872
77 3EQ9 X97 5.90551
78 1N6B DMZ 5.90551
79 2VPN 4CS 5.90551
80 6CUZ FEV 5.90551
81 3JRS A8S 6.25
82 4AUT FAD 6.29921
83 3RS8 APR 6.29921
84 2HFK E4H 6.29921
85 4KRI SAH 6.29921
86 3ZQE DXC 6.29921
87 2BUC 008 6.29921
88 4OIC A8S 6.29921
89 4NB5 2JT 6.43275
90 5YAS FAC 6.69291
91 3UER BTU 6.69291
92 3UER TUR 6.69291
93 5C1M 4VO 6.69291
94 5BQS 4VN 6.69291
95 6GG9 FMN 6.79012
96 4XCP PLM 7.05882
97 1Y7I SAL 7.08661
98 4LY9 S6P 7.08661
99 4LY9 1YY 7.08661
100 5XH2 NPO 7.08661
101 1GT6 OLA 7.08661
102 4BNU 9KQ 7.08661
103 5L7G 6QE 7.21311
104 3POT COM 7.22892
105 3POT TXZ 7.22892
106 3POT TP7 7.22892
107 5ZRR 9J3 7.48031
108 2QWO ADP 7.6087
109 6IKG MET ALA ALA 7.87402
110 2XCG XCG 7.87402
111 6GMN F4E 8.24742
112 5LP1 71H 8.26772
113 5G10 6DK 8.26772
114 3SXN COA 8.26772
115 4O4K 2PK 8.26772
116 5G09 6DF 8.26772
117 5N1Q TP7 8.26772
118 2PR5 FMN 8.33333
119 5A8R TP7 8.66142
120 2P4Y C03 8.66142
121 5JIB OIA 8.66142
122 3H2K BOG 8.66142
123 1RDT L79 8.66142
124 6AD9 KK4 8.66142
125 1XPK HMG 8.66142
126 4GV4 MEJ 8.68347
127 4JNE ATP 9.05512
128 2WKW W22 9.44882
129 2D4V NAD 9.44882
130 4QYS PLP SEP 9.44882
131 4YHQ G10 10.101
132 4ZXF 4S7 10.2362
133 4GNI ATP 10.2362
134 3STD MQ0 10.303
135 5CXX FER 10.6299
136 1EB9 HBA 10.6299
137 4B9Q ATP 11.0236
138 3TLC 7MD 11.0236
139 4OCV ANP 11.4173
140 5SYN 71T 11.6883
141 5AOA PPI 12.2047
142 2BKL ZAH 12.5984
143 3HQP FDP 13.7795
144 2DX7 CIT 14.0351
145 5BNS 4VM 14.1732
146 4LA7 A1O 16.0622
147 6EOP SER LEU ARG PHE LEU TYR GLU GLY 16.1417
148 1LBT T80 16.5354
149 3HSS MLA 16.5354
150 5AM1 I5T 18.5039
151 4X6X S74 18.5039
152 3QFU ADP 19.2913
153 1WM1 PTB 20.4724
154 2HU5 GLY PHE 22.0472
155 4MYD 164 25.7937
156 5ZUN 9JX 26.378
157 2WTN FER 31.4741
158 3GN8 DEX 33.3333
159 4P6X HCY 35.7143
160 3QM1 ZYC 36.6142
161 1A8U BEZ 37.1841
162 4UHF BUA 38.5827
163 4G9E C4L 40.9449
164 1A8S PPI 42.5197
165 4O08 PO6 43.3071
166 4LXH C1E 44.4882
167 2RHW C0E 44.8819
168 1IUP ALQ 46.4567
169 1XRO LEU 46.8504
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