Receptor
PDB id Resolution Class Description Source Keywords
4I7Q 1.58 Å EC: 3.2.1.17 T4 LYSOZYME L99A/M102H WITH 4-TRIFLUOROMETHYLIMIDAZOLE BOUND ENTEROBACTERIA PHAGE T4 HYDROLASE
Ref.: THE IMPACT OF INTRODUCING A HISTIDINE INTO AN APOLA SITE ON DOCKING AND LIGAND RECOGNITION. J.MED.CHEM. V. 56 2874 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:210;
A:201;
B:206;
B:201;
A:211;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
SO4 A:207;
A:206;
B:203;
B:204;
A:208;
A:205;
A:203;
A:204;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
1DQ B:202;
A:202;
Valid;
Valid;
none;
none;
submit data
136.075 C4 H3 F3 N2 c1c([...
HED A:212;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C(CSS...
ACT A:209;
B:205;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EKQ 1.54 Å EC: 3.2.1.17 T4 LYSOZYME L99A/M102H WITH 4-NITROPHENOL BOUND ENTEROBACTERIA PHAGE T4 HYDROLASE ALKYLATION OF CYS97
Ref.: ENGINEERING A MODEL PROTEIN CAVITY TO CATALYZE THE ELIMINATION. PROC.NATL.ACAD.SCI.USA V. 109 16179 2012
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
2 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
3 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
4 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
5 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
6 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
7 4I7N - 1DJ C9 H8 O C#CC(c1ccc....
8 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
9 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
10 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
11 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
12 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
13 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
14 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
15 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
70% Homology Family (93)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
2 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
3 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
4 3HH3 - B20 C4 H6 B N B1C=CC=CN1
5 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
6 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
7 3DMZ - HFB C6 F6 c1(c(c(c(c....
8 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
9 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
10 1L84 - BNZ C6 H6 c1ccccc1
11 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
12 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
13 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
14 3DN8 - IBF C6 F5 I c1(c(c(c(c....
15 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
16 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
17 225L - PXY C8 H10 Cc1ccc(cc1....
18 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
19 1OV5 - 2LP C9 H10 O C=CCc1cccc....
20 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
21 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
22 1OV7 - LYL C10 H12 O Cc1cccc(c1....
23 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
24 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
25 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
26 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
27 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
28 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
29 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
30 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
31 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
32 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
33 3HH6 - PYJ C8 H10 CCc1ccccc1
34 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
35 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
36 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
37 3HTD - JZ5 C5 H5 N O S c1cc(sc1)C....
38 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
39 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
40 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
41 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
42 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
43 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
44 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
45 2F47 Kd = 148 mM MGX C2 H7 N3 [H]N=C(N)N....
46 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
47 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
48 3DN0 - F5B C6 H F5 c1c(c(c(c(....
49 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
50 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
51 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
52 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
53 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
54 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
55 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
56 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
57 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
58 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
59 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
60 220L Kd = 1 mM BNZ C6 H6 c1ccccc1
61 1OVK - NYL C9 H11 N C=CCNc1ccc....
62 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
63 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
64 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
65 3HTG - JZ7 C7 H12 O2 CCOC1CCC=C....
66 3GUP - 0PY C5 H5 N c1ccncc1
67 227L - BNZ C6 H6 c1ccccc1
68 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
69 1OWY - PRY C9 H13 N CCCc1ccccc....
70 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
71 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
72 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
73 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
74 2F32 Kd = 73 mM EGD C3 H9 N3 [H]N=C(N)N....
75 2RBP - 266 C5 H12 O S CCCSCCO
76 3HH4 - BNZ C6 H6 c1ccccc1
77 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
78 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
79 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
80 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
81 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
82 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
83 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
84 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
85 4I7N - 1DJ C9 H8 O C#CC(c1ccc....
86 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
87 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
88 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
89 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
90 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
91 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
92 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
93 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
50% Homology Family (93)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
2 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
3 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
4 3HH3 - B20 C4 H6 B N B1C=CC=CN1
5 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
6 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
7 3DMZ - HFB C6 F6 c1(c(c(c(c....
8 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
9 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
10 1L84 - BNZ C6 H6 c1ccccc1
11 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
12 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
13 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
14 3DN8 - IBF C6 F5 I c1(c(c(c(c....
15 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
16 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
17 225L - PXY C8 H10 Cc1ccc(cc1....
18 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
19 1OV5 - 2LP C9 H10 O C=CCc1cccc....
20 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
21 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
22 1OV7 - LYL C10 H12 O Cc1cccc(c1....
23 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
24 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
25 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
26 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
27 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
28 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
29 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
30 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
31 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
32 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
33 3HH6 - PYJ C8 H10 CCc1ccccc1
34 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
35 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
36 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
37 3HTD - JZ5 C5 H5 N O S c1cc(sc1)C....
38 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
39 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
40 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
41 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
42 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
43 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
44 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
45 2F47 Kd = 148 mM MGX C2 H7 N3 [H]N=C(N)N....
46 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
47 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
48 3DN0 - F5B C6 H F5 c1c(c(c(c(....
49 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
50 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
51 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
52 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
53 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
54 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
55 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
56 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
57 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
58 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
59 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
60 220L Kd = 1 mM BNZ C6 H6 c1ccccc1
61 1OVK - NYL C9 H11 N C=CCNc1ccc....
62 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
63 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
64 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
65 3HTG - JZ7 C7 H12 O2 CCOC1CCC=C....
66 3GUP - 0PY C5 H5 N c1ccncc1
67 227L - BNZ C6 H6 c1ccccc1
68 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
69 1OWY - PRY C9 H13 N CCCc1ccccc....
70 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
71 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
72 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
73 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
74 2F32 Kd = 73 mM EGD C3 H9 N3 [H]N=C(N)N....
75 2RBP - 266 C5 H12 O S CCCSCCO
76 3HH4 - BNZ C6 H6 c1ccccc1
77 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
78 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
79 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
80 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
81 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
82 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
83 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
84 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
85 4I7N - 1DJ C9 H8 O C#CC(c1ccc....
86 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
87 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
88 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
89 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
90 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
91 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
92 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
93 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1DQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1DQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EKQ; Ligand: NPO; 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: 4ekq.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 2; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found: 71
This union binding pocket(no: 2) in the query (biounit: 4ekq.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3TDC 0EU 0.0004275 0.47587
2 3KP6 SAL 0.002142 0.45008
3 1M2Z BOG 0.005562 0.44949
4 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.004697 0.4471
5 1E4I NFG 0.001354 0.44533
6 2P1C GG3 0.001123 0.44447
7 1XVB BBX 0.005692 0.44244
8 4IA6 EIC 0.003394 0.44066
9 3EYK EYK 0.008225 0.43597
10 2GN2 C5P 0.008014 0.43339
11 3B6C SDN 0.005286 0.43302
12 1Y4L SVR 0.01883 0.43149
13 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.008465 0.42962
14 3O01 DXC 0.005784 0.42885
15 3S0E EOL 0.003089 0.42533
16 3TD3 GLY 0.008439 0.42504
17 4OAS 2SW 0.003393 0.42347
18 1TV5 N8E 0.01175 0.42239
19 3HP9 CF1 0.01318 0.42051
20 1S8G DAO 0.001173 0.41866
21 3FEA ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 0.006704 0.41831
22 1M3U KPL 0.00839 0.41809
23 3F33 PFL 0.004472 0.41806
24 2XKO AKG 0.01169 0.41754
25 4HW3 19G 0.00702 0.41735
26 4AIG FLX 0.007067 0.41721
27 3G3N TC8 0.01187 0.41592
28 1XX4 BAM 0.009695 0.41547
29 1XX4 BAM 0.009695 0.41547
30 3CQL NAG 0.01448 0.41538
31 3CQL NAG 0.01529 0.4139
32 2QJY UQ2 0.0129 0.41338
33 4ORM ORO 0.03182 0.4126
34 4ORM 2V6 0.0327 0.4126
35 4ORM FMN 0.03182 0.4126
36 1OPK MYR 0.007239 0.41244
37 3TD3 GLY 0.01471 0.41235
38 4HW3 19G 0.009038 0.41207
39 4LWU 20U 0.006212 0.41146
40 3WAR NIO 0.007897 0.41099
41 3TD3 GLY 0.01453 0.41075
42 3FAL REA 0.00963 0.41075
43 4HDK 13X 0.01519 0.40977
44 2QS8 MET 0.01326 0.40827
45 2QS8 MET 0.01326 0.40827
46 2QS8 MET 0.01326 0.40827
47 3KDU NKS 0.02101 0.4075
48 3KDU NKS 0.02101 0.4075
49 2WOR 2AN 0.02212 0.40736
50 1FM4 DXC 0.02686 0.40736
51 2OXY K17 0.01587 0.40713
52 4MA6 28E 0.01729 0.4069
53 4I67 G G G RPC 0.01186 0.40638
54 2ZPG TB0 0.01655 0.40615
55 2ZPG TB0 0.01655 0.40615
56 3KDU NKS 0.01975 0.40595
57 2QS8 MET 0.01813 0.40586
58 4HW3 19G 0.01279 0.40481
59 4HW3 19G 0.01911 0.40469
60 4H4D 10E 0.01059 0.40468
61 4IN9 SER TRP PHE PRO 0.0187 0.40403
62 4OKD GLC GLC GLC 0.02364 0.40397
63 1DL2 NAG NAG BMA 0.002867 0.40351
64 2XHK AKG 0.02047 0.40317
65 3QVL 5HY 0.0206 0.40303
66 4JGP PYR 0.02141 0.40228
67 4L77 CNL 0.02153 0.40205
68 1GJW GLC 0.02458 0.40184
69 4N49 MGT 0.02202 0.40155
70 3ANY 2A3 0.01887 0.40083
71 1H9G COA MYR 0.01468 0.40042
Pocket No.: 3; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ekq.bio3) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 4; Query (leader) PDB : 4EKQ; Ligand: NPO; 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: 4ekq.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 5; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found: 71
This union binding pocket(no: 5) in the query (biounit: 4ekq.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3TDC 0EU 0.0004275 0.47587
2 3KP6 SAL 0.002142 0.45008
3 1M2Z BOG 0.005562 0.44949
4 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.004697 0.4471
5 1E4I NFG 0.001354 0.44533
6 2P1C GG3 0.001123 0.44447
7 1XVB BBX 0.005692 0.44244
8 4IA6 EIC 0.003394 0.44066
9 3EYK EYK 0.008225 0.43597
10 2GN2 C5P 0.008014 0.43339
11 3B6C SDN 0.005286 0.43302
12 1Y4L SVR 0.01883 0.43149
13 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.008465 0.42962
14 3O01 DXC 0.005784 0.42885
15 3S0E EOL 0.003089 0.42533
16 3TD3 GLY 0.008439 0.42504
17 4OAS 2SW 0.003393 0.42347
18 1TV5 N8E 0.01175 0.42239
19 3HP9 CF1 0.01318 0.42051
20 1S8G DAO 0.001173 0.41866
21 3FEA ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 0.006704 0.41831
22 1M3U KPL 0.00839 0.41809
23 3F33 PFL 0.004472 0.41806
24 2XKO AKG 0.01169 0.41754
25 4HW3 19G 0.00702 0.41735
26 4AIG FLX 0.007067 0.41721
27 3G3N TC8 0.01187 0.41592
28 1XX4 BAM 0.009695 0.41547
29 1XX4 BAM 0.009695 0.41547
30 3CQL NAG 0.01448 0.41538
31 3CQL NAG 0.01529 0.4139
32 2QJY UQ2 0.0129 0.41338
33 4ORM ORO 0.03182 0.4126
34 4ORM 2V6 0.0327 0.4126
35 4ORM FMN 0.03182 0.4126
36 1OPK MYR 0.007239 0.41244
37 3TD3 GLY 0.01471 0.41235
38 4HW3 19G 0.009038 0.41207
39 4LWU 20U 0.006212 0.41146
40 3WAR NIO 0.007897 0.41099
41 3TD3 GLY 0.01453 0.41075
42 3FAL REA 0.00963 0.41075
43 4HDK 13X 0.01519 0.40977
44 2QS8 MET 0.01326 0.40827
45 2QS8 MET 0.01326 0.40827
46 2QS8 MET 0.01326 0.40827
47 3KDU NKS 0.02101 0.4075
48 3KDU NKS 0.02101 0.4075
49 2WOR 2AN 0.02212 0.40736
50 1FM4 DXC 0.02686 0.40736
51 2OXY K17 0.01587 0.40713
52 4MA6 28E 0.01729 0.4069
53 4I67 G G G RPC 0.01186 0.40638
54 2ZPG TB0 0.01655 0.40615
55 2ZPG TB0 0.01655 0.40615
56 3KDU NKS 0.01975 0.40595
57 2QS8 MET 0.01813 0.40586
58 4HW3 19G 0.01279 0.40481
59 4HW3 19G 0.01911 0.40469
60 4H4D 10E 0.01059 0.40468
61 4IN9 SER TRP PHE PRO 0.0187 0.40403
62 4OKD GLC GLC GLC 0.02364 0.40397
63 1DL2 NAG NAG BMA 0.002867 0.40351
64 2XHK AKG 0.02047 0.40317
65 3QVL 5HY 0.0206 0.40303
66 4JGP PYR 0.02141 0.40228
67 4L77 CNL 0.02153 0.40205
68 1GJW GLC 0.02458 0.40184
69 4N49 MGT 0.02202 0.40155
70 3ANY 2A3 0.01887 0.40083
71 1H9G COA MYR 0.01468 0.40042
Pocket No.: 6; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found: 62
This union binding pocket(no: 6) in the query (biounit: 4ekq.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3KP6 SAL 0.001557 0.44844
2 3EWK FAD 0.001943 0.44623
3 3RV5 DXC 0.0001266 0.44129
4 4IA6 EIC 0.002435 0.43919
5 2Q8H TF4 0.004153 0.43584
6 3WAR NIO 0.003084 0.43212
7 2XD9 XD9 0.02964 0.4266
8 3MTX PGT 0.01655 0.42171
9 3LMP CEK 0.01522 0.42141
10 1UKZ ADP 0.01518 0.42033
11 1UKZ AMP 0.007778 0.41901
12 4KWG 2AK 0.0317 0.41898
13 3TD3 GLY 0.007663 0.41839
14 2UYN 2KT 0.006726 0.41827
15 2E2R 2OH 0.01994 0.41646
16 3F33 PFL 0.003235 0.41509
17 3RE4 TO1 0.002178 0.41493
18 2I0G I0G 0.03706 0.41459
19 4LRZ ADP 0.00929 0.41342
20 1SR7 MOF 0.01992 0.41312
21 2GN2 C5P 0.01302 0.41245
22 3O01 DXC 0.006289 0.41236
23 1ZTH ADP 0.005935 0.41181
24 1XVB BBX 0.007073 0.41178
25 4IN9 SER TRP PHE PRO 0.009518 0.41172
26 1ZTH ADP 0.006058 0.41139
27 2Q1H AS4 0.01045 0.41094
28 3PNL ADP 0.01364 0.41046
29 3PNL ADP 0.01364 0.41046
30 1KZN CBN 0.01104 0.40979
31 4LRZ ADP 0.01162 0.40871
32 4H1M 0YJ 0.02969 0.40855
33 3HP9 CF1 0.01457 0.40822
34 4HW3 19G 0.007111 0.40814
35 4P6X HCY 0.01331 0.40764
36 2P1C GG3 0.01588 0.40721
37 1OPK MYR 0.005595 0.40658
38 1GEG GLC 0.04716 0.40627
39 3TD3 GLY 0.01342 0.40595
40 1G0N PHH 0.04281 0.40572
41 2XKO AKG 0.01338 0.40554
42 4FHT DHB 0.01321 0.40552
43 2ZPG TB0 0.01149 0.40545
44 2ZPG TB0 0.01149 0.40545
45 3QCJ NX4 0.01999 0.40528
46 3M2W L8I 0.005934 0.40506
47 1KSK URA 0.009651 0.40465
48 4MA6 28E 0.01307 0.40449
49 3LA3 2FT 0.01419 0.40431
50 4P6X HCY 0.01589 0.40389
51 3G3N TC8 0.01665 0.40378
52 1M3U KPL 0.0111 0.40339
53 4P6X HCY 0.01632 0.40333
54 3A8W ATP 0.002466 0.40317
55 3A8W ATP 0.002466 0.40317
56 3L0L HC3 0.01812 0.40278
57 4H4D 10E 0.006729 0.40264
58 3LXI CAM 0.01418 0.40263
59 4P6X HCY 0.01749 0.40185
60 4P6X HCY 0.01781 0.40147
61 4G32 ZPE 0.04549 0.40077
62 1ZTH ADP 0.01037 0.40048
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