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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:205;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
BME A:201;
B:201;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
HED A:207;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C(CSS...
NPO A:202;
A:203;
B:202;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 2 uM
139.109 C6 H5 N O3 c1cc(...
SO4 A:204;
A:205;
A:206;
B:203;
B:204;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
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
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 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
2 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
3 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
4 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
5 4I7N - 1DJ C9 H8 O C#C[C@H](c....
6 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
7 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
8 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
9 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
10 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
11 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
12 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
13 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
14 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
15 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
70% Homology Family (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
2 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
3 3HH3 - B20 C4 H6 B N B1C=CC=CN1
4 4W53 Kd = 102 uM MBN C7 H8 Cc1ccccc1
5 3DMZ - HFB C6 F6 c1(c(c(c(c....
6 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
7 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
8 5G27 - MTN C10 H18 N O3 S2 CC1(C=C(C(....
9 225L - PXY C8 H10 Cc1ccc(cc1....
10 1OV5 - 2LP C9 H10 O C=CCc1cccc....
11 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
12 1OV7 - LYL C10 H12 O Cc1cccc(c1....
13 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
14 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
15 4W54 Kd = 68 uM PYJ C8 H10 CCc1ccccc1
16 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
17 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
18 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
19 3HH6 - PYJ C8 H10 CCc1ccccc1
20 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
21 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
22 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
23 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
24 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
25 2F47 Kd = 148 mM MGX C2 H7 N3 [H]/N=C(/N....
26 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
27 3DN0 - F5B C6 H F5 c1c(c(c(c(....
28 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
29 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
30 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
31 5JWV Ka = 14100 M^-1 PYJ C8 H10 CCc1ccccc1
32 4W52 Kd = 175 uM BNZ C6 H6 c1ccccc1
33 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
34 3HTG - JZ7 C7 H12 O2 CCO[C@@H]1....
35 227L - BNZ C6 H6 c1ccccc1
36 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
37 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
38 2RBP - 266 C5 H12 O S CCCSCCO
39 3HH4 - BNZ C6 H6 c1ccccc1
40 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
41 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
42 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
43 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
44 5JWS Ka = 9000 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
45 1L84 - BNZ C6 H6 c1ccccc1
46 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
47 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
48 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
49 3DN8 - IBF C6 F5 I c1(c(c(c(c....
50 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
51 4W57 Kd = 14 uM N4B C10 H14 CCCCc1cccc....
52 5JWT Ka = 18900 M^-1 BNZ C6 H6 c1ccccc1
53 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
54 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
55 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
56 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
57 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
58 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
59 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
60 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
61 5JWU Ka = 87700 M^-1 B20 C4 H6 B N B1C=CC=CN1
62 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
63 4W58 - 3H2 C11 H16 CCCCCc1ccc....
64 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
65 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
66 3HTD - JZ5 C5 H5 N O S c1cc(sc1)/....
67 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
68 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
69 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
70 4W55 Kd = 18 uM 3H0 C9 H12 CCCc1ccccc....
71 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
72 5LWO - RXR C10 H18 N O S2 CC1(C(=C(C....
73 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
74 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
75 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
76 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
77 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
78 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
79 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
80 220L Kd = 1 mM BNZ C6 H6 c1ccccc1
81 5JDT - MTN C10 H18 N O3 S2 CC1(C=C(C(....
82 1OVK - NYL C9 H11 N C=CCNc1ccc....
83 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
84 4W59 - 3GZ C12 H18 CCCCCCc1cc....
85 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
86 3GUP - 0PY C5 H5 N c1ccncc1
87 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
88 1OWY - PRY C9 H13 N CCCc1ccccc....
89 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
90 4W56 - 3GY C10 H14 CC[C@@H](C....
91 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
92 2F32 Kd = 73 mM EGD C3 H9 N3 [H]/N=C(N)....
93 5JWW Ka = 20800 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
94 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
95 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
96 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
97 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
98 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
99 4I7N - 1DJ C9 H8 O C#C[C@H](c....
100 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
101 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
102 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
103 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
104 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
105 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
106 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
107 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
108 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
109 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
50% Homology Family (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3DN4 Ka = 51800 M^-1 PIH C6 H5 I c1ccc(cc1)....
2 1LI2 Kd = 91 uM IPH C6 H6 O c1ccc(cc1)....
3 3HH3 - B20 C4 H6 B N B1C=CC=CN1
4 4W53 Kd = 102 uM MBN C7 H8 Cc1ccccc1
5 3DMZ - HFB C6 F6 c1(c(c(c(c....
6 2OTZ Kd = 357 uM 1MR C7 H9 N CNc1ccccc1
7 1LI6 Ka = 6300 M^-1 5MP C5 H7 N Cc1cc[nH]c....
8 5G27 - MTN C10 H18 N O3 S2 CC1(C=C(C(....
9 225L - PXY C8 H10 Cc1ccc(cc1....
10 1OV5 - 2LP C9 H10 O C=CCc1cccc....
11 2RBN - 264 C8 H8 N2 c1ccc(cc1)....
12 1OV7 - LYL C10 H12 O Cc1cccc(c1....
13 2OTY Kd = 21 uM YAN C6 H4 Cl2 c1ccc(c(c1....
14 1LGX - 5AN C6 H5 F2 N c1c(cc(cc1....
15 4W54 Kd = 68 uM PYJ C8 H10 CCc1ccccc1
16 1L83 Kd = 0.4 mM BNZ C6 H6 c1ccccc1
17 3HT8 Kd = 0.12 mM JZ2 C7 H7 Cl O Cc1ccc(cc1....
18 3DNA Ka = 40900 M^-1 PIH C6 H5 I c1ccc(cc1)....
19 3HH6 - PYJ C8 H10 CCc1ccccc1
20 2RB1 - 261 C8 H10 O2 CCOc1ccccc....
21 1NHB Ka = 14800 M^-1 PYJ C8 H10 CCc1ccccc1
22 2RAY - 258 C8 H9 Cl O c1ccc(cc1)....
23 3HUA Kd = 0.278 mM JZ9 C8 H11 N c1c[nH]c2c....
24 3DN2 - BBF C6 Br F5 c1(c(c(c(c....
25 2F47 Kd = 148 mM MGX C2 H7 N3 [H]/N=C(/N....
26 2RBO - 265 C4 H3 N O2 S c1cc(sc1)[....
27 3DN0 - F5B C6 H F5 c1c(c(c(c(....
28 185L Kd = 289 uM IND C8 H7 N c1ccc2c(c1....
29 186L Kd = 14 uM N4B C10 H14 CCCCc1cccc....
30 3GUK Ka = 14100 M^-1 MBN C7 H8 Cc1ccccc1
31 5JWV Ka = 14100 M^-1 PYJ C8 H10 CCc1ccccc1
32 4W52 Kd = 175 uM BNZ C6 H6 c1ccccc1
33 1XEP - CAQ C6 H6 O2 c1ccc(c(c1....
34 3HTG - JZ7 C7 H12 O2 CCO[C@@H]1....
35 227L - BNZ C6 H6 c1ccccc1
36 3HU8 Kd = 0.79 mM 261 C8 H10 O2 CCOc1ccccc....
37 3HTF - JZ6 C3 H3 Cl N2 c1c(cn[nH]....
38 2RBP - 266 C5 H12 O S CCCSCCO
39 3HH4 - BNZ C6 H6 c1ccccc1
40 2RAZ - 259 C7 H7 N O2 S CSc1ccc(cc....
41 182L Ka = 8900 M^-1 BZF C8 H6 O c1ccc2c(c1....
42 1OVH - 2CM C7 H8 Cl N Cc1cccc(c1....
43 3HT6 Kd = 0.36 mM JZ0 C7 H8 O Cc1ccccc1O
44 5JWS Ka = 9000 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
45 1L84 - BNZ C6 H6 c1ccccc1
46 3HUQ Kd = 0.25 mM J1Z C6 H4 S2 c1csc2c1sc....
47 3DMX Kd = 58.5 uM BNZ C6 H6 c1ccccc1
48 188L Kd = 469 uM OXE C8 H10 Cc1ccccc1C
49 3DN8 - IBF C6 F5 I c1(c(c(c(c....
50 3HT9 - JZ3 C7 H8 O2 COc1ccccc1....
51 4W57 Kd = 14 uM N4B C10 H14 CCCCc1cccc....
52 5JWT Ka = 18900 M^-1 BNZ C6 H6 c1ccccc1
53 3GUM Ka = 6610 M^-1 PXY C8 H10 Cc1ccc(cc1....
54 181L Ka = 5700 M^-1 BNZ C6 H6 c1ccccc1
55 3DN3 Ka = 3330 M^-1 IBF C6 F5 I c1(c(c(c(c....
56 2RBQ - 263 C8 H9 N3 Cc1cccc(c1....
57 2RB2 - 263 C8 H9 N3 Cc1cccc(c1....
58 3RUN Kd = 3.6 uM MLU OMZ ASN GHP GHP OMY 3FG BGC RER n/a n/a
59 1LI3 Kd = 56 uM 3CH C6 H5 Cl O c1cc(cc(c1....
60 2RBR - 268 C8 H10 O2 c1ccc(cc1)....
61 5JWU Ka = 87700 M^-1 B20 C4 H6 B N B1C=CC=CN1
62 3GUL Ka = 22800 M^-1 PYJ C8 H10 CCc1ccccc1
63 4W58 - 3H2 C11 H16 CCCCCc1ccc....
64 184L Ka = 51000 M^-1 I4B C10 H14 CC(C)Cc1cc....
65 3GUO Ka = 9150 M^-1 IPH C6 H6 O c1ccc(cc1)....
66 3HTD - JZ5 C5 H5 N O S c1cc(sc1)/....
67 3HTB Kd = 73.9 uM JZ4 C9 H12 O CCCc1ccccc....
68 187L Kd = 422 uM PXY C8 H10 Cc1ccc(cc1....
69 1OVJ - FLM C7 H8 F N Cc1c(cccc1....
70 4W55 Kd = 18 uM 3H0 C9 H12 CCCc1ccccc....
71 3GUJ Ka = 37200 M^-1 BNZ C6 H6 c1ccccc1
72 5LWO - RXR C10 H18 N O S2 CC1(C(=C(C....
73 3HU9 - NBE C6 H5 N O c1ccc(cc1)....
74 1LGW Kd = 100 uM 1AN C6 H6 F N c1ccc(c(c1....
75 3DN6 - F3B C6 Cl3 F3 c1(c(c(c(c....
76 2RB0 - 260 C7 H5 Br F2 c1cc(c(c(c....
77 2RBS - 269 C9 H11 Cl O c1ccc(cc1)....
78 2OU0 Kd = 592 uM MR3 C5 H7 N Cn1cccc1
79 3HH5 - B24 C6 H10 B N B1C=CC=CN1....
80 220L Kd = 1 mM BNZ C6 H6 c1ccccc1
81 5JDT - MTN C10 H18 N O3 S2 CC1(C=C(C(....
82 1OVK - NYL C9 H11 N C=CCNc1ccc....
83 3HUK Kd = 0.35 mM J0Z C9 H10 O2 CC(=O)OCc1....
84 4W59 - 3GZ C12 H18 CCCCCCc1cc....
85 223L Kd = 0.4 mM BNZ C6 H6 c1ccccc1
86 3GUP - 0PY C5 H5 N c1ccncc1
87 3HT7 Kd = 0.28 mM JZ1 C8 H10 O CCc1ccccc1....
88 1OWY - PRY C9 H13 N CCCc1ccccc....
89 3DN1 - BCF C6 Cl F5 c1(c(c(c(c....
90 4W56 - 3GY C10 H14 CC[C@@H](C....
91 183L Ka = 5170 M^-1 DEN C9 H8 c1ccc2c(c1....
92 2F32 Kd = 73 mM EGD C3 H9 N3 [H]/N=C(N)....
93 5JWW Ka = 20800 M^-1 6OQ C6 H10 B N B1(C=CC=CN....
94 1OWZ - 4FA C8 H9 F O c1cc(ccc1C....
95 4I7Q - 1DQ C4 H3 F3 N2 c1c([nH]cn....
96 4EKS - 0R1 C7 H5 N O c1ccc2c(c1....
97 4I7M Ka = 13900 M^-1 2LP C9 H10 O C=CCc1cccc....
98 4I7J Kd = 480 uM BNZ C6 H6 c1ccccc1
99 4I7N - 1DJ C9 H8 O C#C[C@H](c....
100 4I7S - 1DV C5 H5 F3 N2 Cc1cc(n[nH....
101 4I7P Ka = 3155 M^-1 ES3 C3 H3 Br N2 c1c(nc[nH]....
102 4EKQ Kd = 2 uM NPO C6 H5 N O3 c1cc(ccc1[....
103 4I7L Kd = 103 uM IPH C6 H6 O c1ccc(cc1)....
104 4EKR - 0R0 C7 H5 N O c1ccc(c(c1....
105 4I7R - 1DU C5 H8 N2 O c1cnn(c1)C....
106 4I7K Kd = 905 uM MBN C7 H8 Cc1ccccc1
107 4I7T - 1DW C7 H5 Br O2 c1cc(c(cc1....
108 4EKP - NBZ C6 H5 N O2 c1ccc(cc1)....
109 4I7O - 1DH C3 H3 Cl N2 S c1c(sc(n1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NPO; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NPO 1 1
2 BPN 0.46875 0.8
3 4NB 0.454545 0.8
4 AAN 0.444444 0.736842
5 PNZ 0.424242 0.657895
6 4NM 0.424242 0.714286
7 259 0.424242 0.675676
8 4NP 0.416667 0.756098
9 4NS 0.416667 0.659574
10 NBZ 0.413793 0.806452
11 4NC 0.411765 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 4ekq.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 5AAV GW5 None
2 5F2T PLM 1.06952
3 2FN8 RIP 1.60428
4 5TTD MLR 2.13904
5 1Z3C SA8 2.13904
6 1NL5 MAL 2.13904
7 4RPL FAD 2.13904
8 5X5M 7YU 2.13904
9 4ZBR NPS 2.6738
10 4I6G FAD 2.6738
11 2BJ4 OHT 2.77778
12 4ELG 52I 3.01205
13 4ELG 52J 3.01205
14 5UFC DR2 3.20856
15 2XD3 GLC GLC GLC GLC GLC GLC GLC 3.20856
16 1XAJ NAD 3.20856
17 1XAJ CRB 3.20856
18 5H7N MTT 3.20856
19 1JQ5 NAD 3.20856
20 4IRL MTT 3.20856
21 6GNF GLC 3.20856
22 6GNF QPS 3.20856
23 4UAC ACR 3.20856
24 5HZ7 MLR 3.20856
25 3UST FAD 3.37079
26 3O3U MLR 3.74332
27 2VGQ MTT 3.74332
28 2GQT FAD 4.27807
29 5YV5 ADP 4.27807
30 3P0K FAD 4.81283
31 3GWN FAD 5.26316
32 4XRZ SI6 6.41711
33 1R0X ATP 6.41711
34 3CV9 VDX 6.41711
35 1BUC CAA 6.41711
36 1N9G NAP 6.41711
37 1NMU MTT 6.73077
38 1KAE HSO 6.95187
39 4YV5 SVR 7.37705
40 4DRI RAP 8.16327
41 3KPB SAM 8.19672
42 3IX9 MTX 8.55615
43 6E08 NAP 9.62567
44 5CX8 TG6 9.62567
45 3IA4 MTX 9.87654
46 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 10.1604
47 2J8C SPO 10.1604
48 2J8C U10 10.1604
49 2ZYK GLC GLC GLC GLC GLC GLC GLC GLC 11.2299
50 3HST MLR 11.3475
51 4W4S B29 12.2995
52 3GST GPR 12.2995
53 6D6L FY4 14.1176
54 1DTL BEP 14.2857
55 4UDK BMA NDG 14.4385
56 2VBQ BSJ 14.5455
57 5CFV MAL 18.7166
58 2WG9 OCA 20.7692
Pocket No.: 2; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found with APoc: 176
This union binding pocket(no: 2) in the query (biounit: 4ekq.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4TV1 36M None
2 5NNT DPV None
3 6CS9 PIO None
4 4OAS 2SW None
5 1XZ3 ICF None
6 4K49 HFQ None
7 4HBM 0Y7 None
8 4LWU 20U None
9 4WT2 3UD None
10 5N8V KZZ None
11 5CHR 4NC None
12 4MA6 28E None
13 3D9F N6C None
14 1ONI BEZ None
15 3RET SAL None
16 4OGN 2U5 None
17 4JGP PYR None
18 4OB6 S2T 0.293255
19 3G3N TC8 1.60428
20 3P3G 3P3 1.60428
21 3P3G UKW 1.60428
22 4OIV XX9 1.60428
23 3B6C SDN 1.60428
24 4IN9 SER TRP PHE PRO 1.80723
25 2WOR 2AN 2
26 3X01 AMP 2.13904
27 1XX4 BAM 2.13904
28 5K53 STE 2.13904
29 2NNQ T4B 2.29008
30 5EW9 5VC 2.6738
31 4AIG FLX 2.6738
32 2P4Y C03 2.6738
33 6MPT C30 2.6738
34 3GZ9 D32 2.6738
35 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 2.94118
36 5C9J DAO 3.0303
37 2BHW NEX 3.20856
38 4O08 PO6 3.20856
39 5X3R 7Y3 3.20856
40 1DL5 SAH 3.20856
41 1S8G DAO 3.30579
42 4Q0A 4OA 3.31126
43 3KDU NKS 3.61011
44 5TDF ADE 3.74332
45 5C1M OLC 3.74332
46 2P1C GG3 3.74332
47 3O01 DXC 3.74332
48 4OPC PGT 3.74332
49 1M3U KPL 3.74332
50 3LDW ZOL 3.74332
51 3W54 RNB 3.74332
52 5B0I BOG 3.74332
53 4Z24 FAD 3.74332
54 1ZEI CRS 3.77358
55 4WGF HX2 4.27807
56 1M2Z BOG 4.27807
57 1ZZ7 S0H 4.27807
58 3HP9 CF1 4.27807
59 3FAL REA 4.27807
60 3RUG DB6 4.27807
61 4POJ 2VP 4.27807
62 3IL6 B83 4.27807
63 1DKF BMS 4.27807
64 2H7C COA 4.27807
65 3MKH FAD 4.27807
66 3KP6 SAL 4.63576
67 3TDC 0EU 4.81283
68 3AQT RCO 4.81283
69 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.81283
70 1E4I NFG 4.81283
71 2Q8G AZX 4.81283
72 1GNI OLA 4.81283
73 4HDK 13X 4.81283
74 6H3O FAD 4.81283
75 3D91 REM 4.81283
76 5YF9 NIO 4.81283
77 3WYJ H78 4.81283
78 5LX9 OLB 4.92958
79 2GWH PCI 5.34759
80 5LWY OLB 5.34759
81 5OFW 9TW 5.34759
82 5N53 8NB 5.34759
83 6BR8 PGV 5.34759
84 3LA3 2FT 5.34759
85 1TMX HGX 5.34759
86 6BR9 PGV 5.34759
87 3CQL NAG 5.34759
88 6BR8 6OU 5.34759
89 2QS8 MET 5.34759
90 5IBE 69M 5.34759
91 6BTQ E8S 5.44554
92 2GJ5 VD3 5.55556
93 3GUZ PAF 5.68182
94 3IS2 FAD 5.84416
95 1KNR FAD 5.88235
96 4YSX E23 5.88235
97 4OKD GLC GLC GLC 5.88235
98 3LN0 52B 5.88235
99 2BCG GER 6.41711
100 5FS0 5JC 6.41711
101 3KMZ EQO 6.41711
102 3QVL 5HY 6.41711
103 3KFC 61X 6.41711
104 1BWO LPC 6.66667
105 3E81 SLB 6.70732
106 4AF5 CIT 6.95187
107 4IA6 EIC 6.95187
108 5NTP 98E 6.95187
109 4WOE 3S5 6.95187
110 3RMK BML 6.95187
111 5IXK 6EW 6.95187
112 1DL2 NAG NAG BMA 6.95187
113 3EYK EYK 6.97674
114 5W7B MYR 7.0922
115 5I8F ML1 7.27273
116 3NIP 16D 7.48663
117 5E70 RCD 7.48663
118 4YDQ ANP 7.48663
119 4YDQ HFG 7.48663
120 2GJ3 FAD 7.5
121 4RYV ZEA 7.74194
122 2GN2 C5P 8.02139
123 1TV5 N8E 8.02139
124 4ORM ORO 8.02139
125 4ORM 2V6 8.02139
126 4ORM FMN 8.02139
127 4H4D 10E 8.02139
128 5BNS 4VM 8.02139
129 4URX HXY 8.10811
130 4MNS 2AX 8.1761
131 6CB2 OLC 8.19113
132 1NU4 MLA 8.24742
133 3F3E LEU 8.55615
134 1LNX URI 8.64198
135 2Y69 CHD 8.87574
136 4O4Z N2O 9.09091
137 3N7H DE3 9.6
138 3TD3 GLY 9.7561
139 1MID LAP 9.89011
140 4OGQ 7PH 10.0559
141 1HBK MYR 10.1124
142 4N49 MGT 10.1604
143 5ZCO CHD 10.2041
144 5Z84 CHD 10.2041
145 2Z77 NCA 11.5108
146 3ANY 2A3 11.7647
147 1FFU FAD 12.8342
148 4I4B NAD 12.8342
149 4I4B 1CV 12.8342
150 1FFU CDP 12.8342
151 4I67 G G G RPC 13.7931
152 1T0S BML 13.9535
153 1JQ9 PHE LEU SER TYR LYS 14.0496
154 6GMN F4E 14.4231
155 5LXT GDP 14.4385
156 2QJY UQ2 14.4385
157 6CGN DA 14.9733
158 1XVB BBX 15.2941
159 1XVB BHL 15.2941
160 6AMI TRP 16.0428
161 1T3Q FAD 16.0714
162 1T3Q MCN 16.0714
163 4JD3 COA 17.6471
164 4JD3 PLM 17.6471
165 4G86 BNT 18.1818
166 3S0E EOL 18.4874
167 3KO0 TFP 18.8119
168 2UW1 GVM 19.2513
169 2XKO AKG 19.2513
170 2XHK AKG 19.2513
171 4F4S EFO 19.7368
172 5E58 CPZ 21.3904
173 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 22.4599
174 1GJW GLC 22.4599
175 4V1F BQ1 26.7442
176 4RJD TFP 27.2727
Pocket No.: 3; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found with APoc: 36
This union binding pocket(no: 3) in the query (biounit: 4ekq.bio3) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 6ANV MTT 2.13904
2 5EYY MDM 2.6738
3 5KF6 FAD 2.6738
4 3DFR MTX 3.08642
5 5UF1 FUC GAL NAG 3.20856
6 2ZCQ B65 3.20856
7 3KXC PLM 3.20856
8 5U98 1KX 3.20856
9 1D1G MTX 3.57143
10 2GAG FOA 3.74332
11 3HDY FAD 3.74332
12 3HDY GDU 3.74332
13 2F2H XTG 3.74332
14 4X28 FDA 3.74332
15 3HAZ FAD 3.74332
16 1TW4 CHD 4
17 3GF4 U5P 4.27807
18 1GQ2 NAP 4.81283
19 2VZZ SCA 4.81283
20 1Z5U CMP 4.81283
21 2QM9 TDZ 5.16129
22 5TT5 NAD 5.34759
23 1UHK CZN 5.34759
24 1WY7 SAH 5.88235
25 2HJ3 FAD 7.2
26 4L1F COS 7.48663
27 2VL8 UDP 7.48663
28 2VL8 CTS 7.48663
29 5UQK U2F 8.02139
30 2DRC MTX 8.1761
31 1KQP ADJ 9.09091
32 4KYS VIB 9.09091
33 1EGD FAD 9.62567
34 5GUD NDP 14.4385
35 5EXW 7DT 16.5775
36 1QV1 CZH 20.3209
Pocket No.: 4; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found with APoc: 182
This union binding pocket(no: 4) in the query (biounit: 4ekq.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 4MGB XDH None
3 2QE4 JJ3 None
4 4MG7 27H None
5 4TUZ 36J None
6 2PXX SAH None
7 4MGA 27L None
8 1RV1 IMZ None
9 4DE3 DN8 None
10 5ICK FEZ 1.06952
11 2UYN 2KT 1.55039
12 3WDM ADN 1.60428
13 1A8R GTP 1.60428
14 1YRE COA 1.60428
15 3A4V PYR 1.60428
16 3A4V NAD 1.60428
17 5TBM 79A 1.73913
18 5CSD ACD 1.88679
19 3R35 4CO 1.98676
20 5LI9 ACP 2.13904
21 2H92 C5P 2.13904
22 5HCY 60D 2.13904
23 4LZJ 22H 2.13904
24 4JEM C5P 2.35294
25 5Z1N PEF 2.38095
26 3QLM PLM 2.41935
27 4FHT DHB 2.54777
28 3ET3 ET1 2.6738
29 4HEE 14R 2.6738
30 4XNV BUR 2.6738
31 5UNJ RJW 2.6738
32 1QG6 NAD 2.6738
33 1YUC EPH 2.6738
34 5DMM HCS 2.6738
35 3EWK FAD 3.20856
36 1OPK MYR 3.20856
37 4WNK 453 3.20856
38 3CR3 ADP 3.20856
39 5HCV 60R 3.20856
40 5UWA 8ND 3.20856
41 4XT8 NAP 3.20856
42 4O4K 2PK 3.20856
43 4XT8 TMQ 3.20856
44 5CXI 5TW 3.20856
45 3X27 TRP 3.20856
46 2O4J VD4 3.20856
47 4V24 GYR 3.2345
48 4WP9 ZDA 3.38983
49 5DJU FMN 3.44828
50 2NPA MMB 3.7037
51 1UKZ ADP 3.74332
52 1UKZ AMP 3.74332
53 5EK3 5PK 3.74332
54 1OLM VTQ 3.74332
55 2BJU IH4 3.74332
56 1SAY PYR 3.74332
57 1GEG GLC 3.74332
58 5IUY BOG 3.74332
59 5CC2 CKA 3.74332
60 3P7N FMN 3.74332
61 4BNU 9KQ 3.74332
62 1FCH TYR GLN SER LYS LEU 3.74332
63 4RI1 ACO 3.76344
64 5WRE 7TL 3.87097
65 4D7M TDC 4.14747
66 2XD9 XD9 4.19162
67 2EC9 24X 4.22535
68 3ECN IBM 4.27807
69 4P6W MOF 4.27807
70 1RDT L79 4.27807
71 5OSW AE4 4.27807
72 1N4H REA 4.27807
73 4QWT ACD 4.27807
74 4WPF 3SN 4.27807
75 4M8E 29V 4.27807
76 4LRZ ADP 4.27807
77 4P6X HCY 4.27807
78 3SLS ANP 4.27807
79 4EES FMN 4.34783
80 4BVM PLM 4.51128
81 4BVM VCA 4.51128
82 4PYW ACE THR THR ALA ILE NH2 4.70297
83 3RE4 TO1 4.81283
84 2EVL GAL SPH EIC 4.81283
85 5UFS 1TA 4.81283
86 1ZP9 ATP 4.81283
87 4E2J MOF 4.81283
88 3GN8 DEX 4.81283
89 5OMY 9YE 4.81283
90 1N83 CLR 4.81283
91 5UI2 EQ3 4.81283
92 1ZTH ADP 4.81283
93 2VHW NAI 4.81283
94 1N62 MCN 4.81928
95 2ZYI STE 5.34759
96 5D4V SAH 5.34759
97 3M2W L8I 5.34759
98 3LXI CAM 5.34759
99 1N8V BDD 5.35714
100 1UVC STE 5.49451
101 6GG9 FMN 5.55556
102 1G0N PHH 5.65371
103 1G0N NDP 5.65371
104 1QF9 C5P 5.6701
105 1QF9 ALF 5.6701
106 1QF9 ADP 5.6701
107 1SR7 MOF 5.88235
108 5HRA DAS 5.88235
109 4OHU 2TK 5.88235
110 4OHU NAD 5.88235
111 3HUJ AGH 5.88235
112 5W4W 9WG 5.88235
113 3FS1 MYR 5.88235
114 3MTX PGT 5.96026
115 3D72 FAD 6.04027
116 5EQY 5RA 6.41711
117 3COW 52H 6.41711
118 5A6N U7E 6.41711
119 4WB6 ATP 6.41711
120 5GZ9 ANP 6.41711
121 3E8N VRA 6.41711
122 3E8N ATP 6.41711
123 5IM3 DTP 6.41711
124 1KSK URA 6.41711
125 2QCS ANP 6.41711
126 3FHI ANP 6.41711
127 4ARE FLC 6.41711
128 1N9L FMN 6.42202
129 5NTW 98N 6.95187
130 6ALW BMJ 6.95187
131 3ORK AGS 6.95187
132 5NI5 8YB 6.95187
133 3W8X FAD 6.95187
134 3W8X FTK 6.95187
135 5Y6Q MCN 6.95187
136 4GU5 FAD 6.95187
137 2CHT TSA 7.87402
138 5G5G FAD 8.02139
139 1MGP PLM 8.02139
140 4GJ3 0XP 8.02139
141 4M3P HCS 8.02139
142 1UDY CS8 8.55615
143 4FG8 ATP 8.55615
144 3QCJ NX4 8.55615
145 3DST GRG 9.09091
146 2HS3 FGR 9.09091
147 3T4L ZEA 9.09091
148 4H6Q TFB 9.09091
149 2J62 GSZ 9.09091
150 5L7G 6QE 9.62567
151 5EYP GTP 9.62567
152 4OGQ 1O2 10.0559
153 5ITZ GTP 10.0775
154 2YC5 6BC 10.1604
155 1VPV PLM 10.1604
156 4YNU FAD 10.1604
157 5M8T 0TR 10.1604
158 2PRG BRL 10.2273
159 3ZLR X0B 11.2299
160 6AP8 BNY 11.7647
161 5SVV FMN 12.4088
162 5TUX ECH 12.8342
163 6AYI C3G 12.8342
164 5LXT 7AK 14.4385
165 5ZCT ANP 14.4385
166 2QJY SMA 14.4385
167 2I0G I0G 14.9733
168 2YJD YJD 14.9733
169 2IBZ SMA 15.508
170 1EZV SMA 15.508
171 3CXH SMA 15.508
172 3CX5 SMA 15.508
173 5UAV TFB 15.508
174 5UAV NDP 15.508
175 4BR5 ANP 15.508
176 4WUJ FMN 15.6463
177 2Q1H AS4 16.5775
178 2AX9 BHM 18.7166
179 1RM6 FAD 21.118
180 3PVW QRX 21.6216
181 4R38 RBF 23.5714
182 2A06 SMA 29.0323
Pocket No.: 5; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found with APoc: 14
This union binding pocket(no: 5) in the query (biounit: 4ekq.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5NE2 DGL None
2 2ALG DAO None
3 4WG0 CHD None
4 3R3V FAH 1.60428
5 4DO1 ANN 1.60428
6 3LDW IPE 3.74332
7 3WHB DCC 4.27807
8 4LPG 1MV 4.81283
9 1XI9 PLP 5.34759
10 5WL1 D3D 6.95187
11 3G5N PB2 8.02139
12 4U8P UDP 9.62567
13 5W97 CHD 10.2041
14 3E2M E2M 15.1351
Pocket No.: 6; Query (leader) PDB : 4EKQ; Ligand: NPO; Similar sites found with APoc: 6
This union binding pocket(no: 6) in the query (biounit: 4ekq.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4R57 ACO None
2 2WM4 VGJ 2.6738
3 3VRV YSD 3.20856
4 3PNL ADP 4.27807
5 5I60 67W 7.48663
6 3RDE OYP 9.09091
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