Receptor
PDB id Resolution Class Description Source Keywords
3SQY 1.5 Å EC: 1.5.1.3 S. AUREUS DIHYDROFOLATE REDUCTASE COMPLEXED WITH NOVEL 7-ARY DIAMINOQUINAZOLINES STAPHYLOCOCCUS AUREUS DIHYDROFOLATE REDUCTASE DHFR DRUG DESIGN ENZYME INHIBITORFOLATE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF NEW DHFR-BASED ANTIBACTER AGENTS: 7-ARYL-2,4-DIAMINOQUINAZOLINES. BIOORG.MED.CHEM.LETT. V. 21 5171 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP X:168;
 Valid;
 none;
 submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
Q11 X:169;
 Valid;
 none;
 Ki = 2.7 nM
266.298 C15 H14 N4 O COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LAE 1.69 Å EC: 1.5.1.3 STRUCTURE-BASED DESIGN OF NEW DIHYDROFOLATE REDUCTASE ANTIBA AGENTS: 7-(BENZIMIDAZOL-1-YL)-2,4-DIAMINOQUINAZOLINES STAPHYLOCOCCUS AUREUS DHFR PROTEIN-INHIBITOR COMPLEX FOLATE NADPH OXIDOREDUCTAOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF NEW DIHYDROFOLATE REDUCTA ANTIBACTERIAL AGENTS: 7-(BENZIMIDAZOL-1-YL)-2,4-DIAMINOQUINAZOLINES. J.MED.CHEM. V. 57 651 2014
Members (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3FQC ic50 = 0.064 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
2 3SQY Ki = 2.7 nM Q11 C15 H14 N4 O COc1ccccc1....
3 3FQZ ic50 = 0.17 uM 11F C22 H22 N4 O Cc1c(c(nc(....
4 3FRF Ki = 0.003 uM XCF C19 H22 N4 O3 COc1cc(c2c....
5 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
6 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
7 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
8 6PRD Ki = 1 nM OWG C33 H38 N6 O6 COc1ccc(cc....
9 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
10 6PR9 Ki = 2.6 nM OWV C29 H36 N6 O3 CCC(CC)[C@....
11 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
12 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
14 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
15 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
16 3FYW Ki = 0.23 nM XCF C19 H22 N4 O3 COc1cc(c2c....
17 3FRD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
19 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
20 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
21 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
22 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
23 6PR7 Ki = 1.4 nM OWP C31 H32 N6 O3 COc1cc(cc(....
24 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
25 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
26 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
27 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
28 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
29 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
30 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
31 6PR6 Ki = 1.7 nM OWS C31 H30 N6 O3 Cc1ccc(cc1....
32 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
33 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
34 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
35 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
36 6PBO Ki = 2 nM O71 C25 H24 N4 O4 CCc1c(c(nc....
37 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
38 6PR8 Ki = 1.4 nM OWJ C32 H32 N6 O3 Cc1cc(cc(c....
39 6ND2 - G8J C22 H23 N5 O CCc1c(c(nc....
40 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
41 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
42 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
43 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
44 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
45 6PRA - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 6P9Z Ki = 0.71 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
47 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
48 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
49 3FY8 Ki = 0.9 nM XCF C19 H22 N4 O3 COc1cc(c2c....
50 6PRB Ki = 0.7 nM OWM C29 H32 N6 O5 COc1cc(cc(....
51 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
70% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3FQC ic50 = 0.064 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
2 3SQY Ki = 2.7 nM Q11 C15 H14 N4 O COc1ccccc1....
3 3FQZ ic50 = 0.17 uM 11F C22 H22 N4 O Cc1c(c(nc(....
4 3FRF Ki = 0.003 uM XCF C19 H22 N4 O3 COc1cc(c2c....
5 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
6 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
7 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
8 6PRD Ki = 1 nM OWG C33 H38 N6 O6 COc1ccc(cc....
9 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
10 6PR9 Ki = 2.6 nM OWV C29 H36 N6 O3 CCC(CC)[C@....
11 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
12 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
14 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
15 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
16 3FYW Ki = 0.23 nM XCF C19 H22 N4 O3 COc1cc(c2c....
17 3FRD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
19 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
20 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
21 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
22 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
23 6PR7 Ki = 1.4 nM OWP C31 H32 N6 O3 COc1cc(cc(....
24 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
25 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
26 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
27 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
28 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
29 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
30 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
31 6PR6 Ki = 1.7 nM OWS C31 H30 N6 O3 Cc1ccc(cc1....
32 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
33 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
34 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
35 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
36 6PBO Ki = 2 nM O71 C25 H24 N4 O4 CCc1c(c(nc....
37 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
38 6PR8 Ki = 1.4 nM OWJ C32 H32 N6 O3 Cc1cc(cc(c....
39 6ND2 - G8J C22 H23 N5 O CCc1c(c(nc....
40 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
41 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
42 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
43 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
44 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
45 6PRA - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 6P9Z Ki = 0.71 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
47 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
48 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
49 3FY8 Ki = 0.9 nM XCF C19 H22 N4 O3 COc1cc(c2c....
50 6PRB Ki = 0.7 nM OWM C29 H32 N6 O5 COc1cc(cc(....
51 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
52 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 6CW7 - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
4 5UIP - 8DM C12 H14 N2 O5 c1cc(ccc1C....
5 5Z6J - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3FQC ic50 = 0.064 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
8 3SQY Ki = 2.7 nM Q11 C15 H14 N4 O COc1ccccc1....
9 3FQZ ic50 = 0.17 uM 11F C22 H22 N4 O Cc1c(c(nc(....
10 3FRF Ki = 0.003 uM XCF C19 H22 N4 O3 COc1cc(c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAP; Similar ligands found: 140
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 NAD IBO 0.716667 0.972222
8 NAD TDB 0.716667 0.972222
9 A3D 0.712 0.972603
10 NBP 0.707692 0.935065
11 NHD 0.68254 0.958904
12 NJP 0.661417 0.972973
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 AMP NAD 0.606061 0.958904
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 NAJ 0.567164 0.986111
23 A2R 0.563025 0.932432
24 NDC 0.561644 0.922078
25 NA7 0.552846 0.907895
26 ODP 0.551471 0.935065
27 A2P 0.539823 0.930556
28 8ID 0.537313 0.910256
29 NAD BBN 0.525974 0.865854
30 NPW 0.525547 0.8875
31 NZQ 0.521739 0.910256
32 CNA 0.521739 0.959459
33 NAD CJ3 0.519231 0.835294
34 NDP 0.514493 0.922078
35 PO4 PO4 A A A A PO4 0.503937 0.930556
36 1DG 0.503401 0.922078
37 DG1 0.503401 0.922078
38 TXP 0.5 0.922078
39 NMN AMP PO4 0.492958 0.921053
40 XNP 0.492958 0.875
41 25L 0.492308 0.958904
42 25A 0.492063 0.972222
43 NAD NDT 0.490909 0.747368
44 NMN 0.486726 0.888889
45 NGD 0.485714 0.935065
46 9JJ 0.481707 0.8875
47 2AM 0.477876 0.891892
48 NDP DTT 0.461538 0.843373
49 ADP 0.458333 0.945205
50 ADP MG 0.454545 0.944444
51 ADP BEF 0.454545 0.944444
52 A7R 0.452555 0.846154
53 PAP 0.451613 0.931507
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 7L1 0.441558 0.777778
57 ADP PO3 0.44 0.944444
58 AGS 0.44 0.896104
59 ATP MG 0.44 0.944444
60 M33 0.439024 0.906667
61 AR6 AR6 0.438849 0.945205
62 BA3 0.438017 0.945205
63 VO4 ADP 0.4375 0.945946
64 BEF ADP 0.436508 0.918919
65 OAD 0.43609 0.92
66 ADP BMA 0.43609 0.92
67 DQV 0.435714 0.958904
68 HEJ 0.435484 0.945205
69 ATP 0.435484 0.945205
70 OOB 0.435115 0.958904
71 AP5 0.434426 0.945205
72 B4P 0.434426 0.945205
73 GAP 0.433071 0.92
74 0WD 0.432432 0.922078
75 5FA 0.432 0.945205
76 2A5 0.432 0.87013
77 AQP 0.432 0.945205
78 AT4 0.430894 0.907895
79 HQG 0.430769 0.932432
80 00A 0.428571 0.909091
81 8LQ 0.427481 0.907895
82 DAL AMP 0.427481 0.932432
83 CA0 0.427419 0.92
84 ANP MG 0.426357 0.932432
85 ALF ADP 0.426357 0.871795
86 9X8 0.425373 0.871795
87 KG4 0.424 0.92
88 ACP 0.424 0.92
89 NAJ PZO 0.423841 0.897436
90 9SN 0.423358 0.897436
91 WAQ 0.422222 0.884615
92 ACQ 0.421875 0.92
93 V3L 0.421875 0.945205
94 ADQ 0.421053 0.92
95 AR6 0.420635 0.918919
96 APR 0.420635 0.918919
97 ATP A 0.42029 0.958333
98 ATP A A A 0.42029 0.958333
99 CO7 0.419753 0.786517
100 3OD 0.419118 0.92
101 1ZZ 0.419118 0.841463
102 DLL 0.41791 0.958904
103 AD9 0.417323 0.92
104 OVE 0.416667 0.857143
105 NAX 0.416667 0.875
106 QA7 0.416667 0.896104
107 MYR AMP 0.416058 0.841463
108 AV2 0.415385 0.868421
109 A3P 0.414634 0.944444
110 NNR 0.414414 0.72973
111 ALF ADP 3PG 0.413793 0.8625
112 OMR 0.413793 0.831325
113 6YZ 0.412214 0.92
114 ANP 0.410853 0.92
115 A1R 0.410448 0.860759
116 45A 0.409836 0.893333
117 ABM 0.409836 0.893333
118 AMP 0.408333 0.944444
119 A 0.408333 0.944444
120 SON 0.408 0.933333
121 PPS 0.407692 0.829268
122 8LE 0.407692 0.896104
123 5AL 0.407692 0.932432
124 NAI 0.406897 0.909091
125 7D3 0.406504 0.857143
126 AMP MG 0.404959 0.930556
127 ADX 0.404762 0.829268
128 ATF 0.40458 0.907895
129 3UK 0.404412 0.945946
130 AMP DBH 0.404255 0.894737
131 139 0.402685 0.875
132 50T 0.401575 0.906667
133 8LH 0.401515 0.907895
134 SRP 0.401515 0.907895
135 B5V 0.40146 0.933333
136 3AM 0.4 0.90411
137 B5M 0.4 0.921053
138 A3R 0.4 0.860759
139 KMQ 0.4 0.883117
140 FA5 0.4 0.933333
Ligand no: 2; Ligand: Q11; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 Q11 1 1
2 Q12 0.414286 0.933333
3 Q26 0.404494 0.626866
Similar Ligands (3D)
Ligand no: 1; Ligand: NAP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 TXD 0.9146
2 6V0 0.9079
3 AP0 0.8967
4 TXE 0.8646
Ligand no: 2; Ligand: Q11; Similar ligands found: 236
No: Ligand Similarity coefficient
1 AJ4 0.9695
2 AJ6 0.9514
3 CC6 0.9407
4 4L2 0.9388
5 AGI 0.9313
6 LU2 0.9303
7 O9Q 0.9283
8 MRI 0.9249
9 57D 0.9242
10 LVY 0.9226
11 3JC 0.9221
12 OUG 0.9176
13 KMP 0.9164
14 XYP XYP 0.9151
15 7EH 0.9149
16 M23 0.9144
17 IIH 0.9124
18 9CE 0.9123
19 1FL 0.9122
20 B4L 0.9122
21 7LU 0.9116
22 DZ1 0.9115
23 NAB 0.9115
24 3WL 0.9106
25 QUE 0.9103
26 NAR 0.9100
27 MHB 0.9098
28 9JT 0.9094
29 2QV 0.9093
30 0X2 0.9078
31 OUA 0.9077
32 XYS XYS 0.9069
33 PCQ 0.9060
34 O9Z 0.9047
35 O9T 0.9043
36 GNG 0.9039
37 OSY 0.9028
38 6ZW 0.9026
39 JZ8 0.9026
40 CWE 0.9023
41 6EN 0.9023
42 KW7 0.9013
43 ZRK 0.9005
44 ADN 0.9005
45 5B2 0.9003
46 BZC 0.9003
47 47V 0.9002
48 OT4 0.8992
49 121 0.8989
50 MR4 0.8988
51 IRH 0.8983
52 801 0.8979
53 XYS XYP 0.8976
54 BGC BGC 0.8976
55 1HP 0.8973
56 IW1 0.8972
57 2QU 0.8969
58 EAT 0.8967
59 DBS 0.8964
60 DDC 0.8964
61 KXN 0.8961
62 E6Q 0.8960
63 40N 0.8957
64 MYC 0.8957
65 CR4 0.8944
66 DX7 0.8941
67 FHI 0.8939
68 5C1 0.8938
69 6JO 0.8938
70 TOP 0.8937
71 FYR 0.8937
72 BBY 0.8937
73 7G2 0.8935
74 JRE 0.8935
75 Q20 0.8933
76 J84 0.8931
77 5E5 0.8928
78 0SY 0.8926
79 7FZ 0.8924
80 TVC 0.8923
81 97K 0.8922
82 27M 0.8919
83 120 0.8919
84 22M 0.8917
85 122 0.8916
86 0OK 0.8916
87 124 0.8916
88 DZ2 0.8908
89 LR2 0.8907
90 DH2 0.8903
91 PIQ 0.8901
92 XDL XYP 0.8900
93 0DF 0.8895
94 20D 0.8891
95 SZ5 0.8891
96 BMZ 0.8890
97 ZRL 0.8890
98 HWB 0.8889
99 XYP XIF 0.8889
100 WCU 0.8886
101 7L4 0.8886
102 6B5 0.8886
103 C4E 0.8886
104 6QT 0.8884
105 F40 0.8883
106 NU3 0.8882
107 0UL 0.8877
108 1V1 0.8875
109 SAK 0.8875
110 P2C 0.8872
111 NQE 0.8870
112 0NJ 0.8867
113 AVX 0.8864
114 CL9 0.8862
115 CMP 0.8861
116 272 0.8858
117 5NN 0.8858
118 NKI 0.8858
119 1V8 0.8858
120 A73 0.8856
121 H32 0.8855
122 25F 0.8850
123 5WK 0.8849
124 FSE 0.8849
125 GMP 0.8845
126 J8D 0.8845
127 9MR 0.8842
128 7VF 0.8840
129 4CN 0.8837
130 3WO 0.8833
131 3WN 0.8833
132 MTB 0.8832
133 IW6 0.8827
134 205 0.8826
135 DFV 0.8824
136 15Q 0.8822
137 5AD 0.8813
138 PFT 0.8808
139 A0R 0.8804
140 DQH 0.8802
141 38B 0.8792
142 MHD GAL 0.8789
143 KLV 0.8787
144 1V4 0.8786
145 4GU 0.8782
146 NE2 0.8775
147 BXZ 0.8774
148 TRP 0.8773
149 833 0.8771
150 AP6 0.8761
151 3GX 0.8753
152 MI2 0.8747
153 P2L 0.8743
154 WLH 0.8743
155 AX1 0.8740
156 8M5 0.8739
157 H4B 0.8738
158 5S9 0.8735
159 CDJ 0.8735
160 XIF XYP 0.8733
161 6DQ 0.8731
162 6JP 0.8731
163 P4L 0.8728
164 802 0.8725
165 Q92 0.8724
166 QME 0.8724
167 GEN 0.8723
168 CJZ 0.8722
169 EZB 0.8721
170 VT3 0.8718
171 W8L 0.8716
172 4UO 0.8713
173 3DE 0.8711
174 FL8 0.8707
175 2FA 0.8703
176 IW2 0.8702
177 26C 0.8701
178 IKY 0.8700
179 IFM BGC 0.8698
180 CDX 0.8697
181 LJ5 0.8693
182 2JX 0.8692
183 M3W 0.8688
184 7XX 0.8684
185 ZEA 0.8684
186 H75 0.8683
187 FM2 0.8680
188 H2W 0.8676
189 EAJ 0.8674
190 WA2 0.8672
191 LJ1 0.8670
192 E9L 0.8670
193 4EU 0.8668
194 338 0.8658
195 STL 0.8658
196 QS4 0.8657
197 HUL 0.8652
198 M16 0.8651
199 RSV 0.8649
200 FCW 0.8649
201 DX8 0.8648
202 CBE 0.8646
203 5NB 0.8646
204 P34 0.8644
205 5P7 0.8642
206 1SF 0.8641
207 789 0.8639
208 BGC GAL 0.8638
209 EES 0.8637
210 Y3J 0.8637
211 WVV 0.8631
212 HH6 0.8628
213 D64 0.8620
214 MYU 0.8620
215 3WJ 0.8618
216 6J3 0.8617
217 IDZ 0.8615
218 72E 0.8609
219 OAG 0.8608
220 J8G 0.8596
221 YE6 0.8596
222 TCC 0.8590
223 ID8 0.8589
224 3WK 0.8588
225 Q2S 0.8586
226 LOT 0.8586
227 FY8 0.8582
228 1UZ 0.8581
229 T5J 0.8576
230 5ZM 0.8575
231 334 0.8557
232 4YF 0.8548
233 4YE 0.8542
234 GLA BEZ 0.8540
235 ABL 0.8531
236 6WL 0.8503
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LAE; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4lae.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LAE; Ligand: 1VM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4lae.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback