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 18 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 15 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: 104
This union binding pocket(no: 1) in the query (biounit: 2oci.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.002536 0.44147 None
2 2IFB PLM 0.02358 0.40858 None
3 4V24 GYR 0.01024 0.43102 1.5748
4 1H8S AIC 0.01099 0.40679 1.5873
5 1UWC FER 0.009843 0.41506 1.9685
6 1DNP FAD 0.02522 0.41181 1.9685
7 5UR1 YY9 0.04635 0.4097 1.9685
8 5JKG 6LF 0.04534 0.40731 1.9685
9 3EWK FAD 0.01648 0.412 2.20264
10 1JT2 FER 0.0000987 0.43824 2.3622
11 4LZJ 22H 0.03223 0.40328 2.3622
12 1I7L ATP 0.01709 0.41659 2.75591
13 5AR0 GB8 0.01789 0.41557 2.75591
14 4N6H EJ4 0.00931 0.40706 2.75591
15 3ETH ATP 0.02351 0.40663 2.75591
16 1PZL MYR 0.008127 0.42532 2.95359
17 2E7Z MGD 0.01185 0.43999 3.14961
18 2QZO KN1 0.0195 0.40779 3.14961
19 5FPE 3TR 0.01878 0.40539 3.14961
20 5E72 SAM 0.02992 0.4015 3.14961
21 2I0G I0G 0.04907 0.41581 3.54331
22 3GGO NAI 0.0477 0.41076 3.54331
23 3GGO ENO 0.0477 0.41076 3.54331
24 4LSJ LSJ 0.02883 0.40188 3.54331
25 1NVM NAD 0.02269 0.41847 3.93701
26 3UMV FAD 0.02189 0.41541 3.93701
27 4MFL MFK 0.03356 0.41469 3.93701
28 3R1V AZB 0.02674 0.40926 3.93701
29 2ZWA SAH 0.02806 0.40417 3.93701
30 1MJJ HAL 0.03378 0.40197 4.10959
31 5KAU RHQ 0.02504 0.40145 4.24242
32 2Z77 HE7 0.02555 0.408 4.31655
33 4M8E 29V 0.0265 0.40382 4.329
34 2V7Y ADP 0.009996 0.42186 4.33071
35 3Q9T FAY 0.03778 0.41494 4.33071
36 5V2J UDP 0.04708 0.40086 4.33071
37 5V2J 7WV 0.04708 0.40086 4.33071
38 3RGA ILD 0.03588 0.40013 4.33071
39 3WCA FPS 0.01671 0.4254 4.72441
40 3CH6 NAP 0.04836 0.41875 4.72441
41 3CH6 311 0.04836 0.41875 4.72441
42 3V66 D3A 0.04161 0.41145 4.72441
43 3LXI CAM 0.008841 0.40739 5.11811
44 3LDQ 3P1 0.007882 0.43094 5.26316
45 5WQJ 7N3 0.01127 0.40871 5.51181
46 3EQ9 X97 0.01771 0.40986 5.90551
47 1N6B DMZ 0.01937 0.40342 5.90551
48 2VPN 4CS 0.01134 0.40201 5.90551
49 3JRS A8S 0.02758 0.40359 6.25
50 4AUT FAD 0.01026 0.44602 6.29921
51 2HFK E4H 0.008182 0.41132 6.29921
52 4KRI SAH 0.02023 0.40896 6.29921
53 4OIC A8S 0.02316 0.40102 6.29921
54 4NB5 2JT 0.01727 0.40923 6.43275
55 5YAS FAC 0.001201 0.45892 6.69291
56 3UER BTU 0.01258 0.41076 6.69291
57 5C1M 4VO 0.0127 0.40858 6.69291
58 1Y7I SAL 0.0004364 0.47472 7.08661
59 1GT6 OLA 0.014 0.40929 7.08661
60 4BNU 9KQ 0.02541 0.40637 7.08661
61 5L7G 6QE 0.03185 0.40198 7.21311
62 3POT TXZ 0.01208 0.43972 7.22892
63 3POT COM 0.01208 0.43972 7.22892
64 3POT TP7 0.01281 0.43836 7.22892
65 2QWO ADP 0.01887 0.41584 7.6087
66 5G09 6DF 0.02559 0.40215 8.26772
67 5JIB OIA 0.0008646 0.43128 8.66142
68 3H2K BOG 0.01941 0.41256 8.66142
69 1RDT L79 0.01774 0.41118 8.66142
70 1XPK HMG 0.04575 0.40013 8.66142
71 4GV4 MEJ 0.02403 0.4025 8.68347
72 4JNE ATP 0.01369 0.42505 9.05512
73 2WKW W22 0.001285 0.46367 9.44882
74 2D4V NAD 0.03361 0.40592 9.44882
75 4GNI ATP 0.0181 0.40582 10.2362
76 1EB9 HBA 0.001025 0.46488 10.6299
77 5CXX FER 0.000108 0.45417 10.6299
78 4B9Q ATP 0.01317 0.42111 11.0236
79 3TLC 7MD 0.009311 0.42008 11.0236
80 4OCV ANP 0.01652 0.41174 11.4173
81 5AOA PPI 0.00031 0.47178 12.2047
82 2BKL ZAH 0.01682 0.4041 12.5984
83 3HQP FDP 0.01559 0.40455 13.7795
84 2DX7 CIT 0.00754 0.42313 14.0351
85 2ZYI STE 0.01149 0.42728 14.1732
86 1LBT T80 0.00007865 0.53394 16.5354
87 3HSS MLA 0.000005616 0.45952 16.5354
88 3QFU ADP 0.01085 0.41968 19.2913
89 1WM1 PTB 0.0009001 0.4698 20.4724
90 2HU5 GLY PHE 0.002568 0.4461 22.0472
91 4MYD 164 0.01069 0.41598 25.7937
92 3PE6 ZYH 0.00381 0.45193 26.378
93 2WTN FER 0.00028 0.48771 31.4741
94 3GN8 DEX 0.02698 0.40244 33.3333
95 4P6X HCY 0.02527 0.40394 35.7143
96 3QM1 ZYC 0.0005399 0.47882 36.6142
97 1A8U BEZ 0.0002299 0.47074 37.1841
98 4G9E C4L 0.001883 0.45693 40.9449
99 1A8S PPI 0.0002119 0.45637 42.5197
100 4O08 PO6 0.003162 0.42954 43.3071
101 4LXH C1E 0.00148 0.46265 44.4882
102 2RHW C0E 0.03769 0.40427 44.8819
103 1IUP ALQ 0.003962 0.45838 46.4567
104 1XRO LEU 0.001407 0.48912 46.8504
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