Receptor
PDB id Resolution Class Description Source Keywords
1UZN 1.91 Å EC: 1.1.1.100 MABA FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS BETA-KETOACYL REDUCTASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF MABA FROM MYCOBACTERIUM TUBERC A REDUCTASE INVOLVED IN LONG-CHAIN FATTY ACID BIOSY J.MOL.BIOL. V. 320 249 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CS A:1248;
A:1250;
B:1248;
B:1250;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
132.905 Cs [Cs+]
NAP A:1249;
Valid;
none;
Kd = 11.2 uM
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UZN 1.91 Å EC: 1.1.1.100 MABA FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS BETA-KETOACYL REDUCTASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF MABA FROM MYCOBACTERIUM TUBERC A REDUCTASE INVOLVED IN LONG-CHAIN FATTY ACID BIOSY J.MOL.BIOL. V. 320 249 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5OVK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5OVL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
4 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
5 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
6 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
7 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 2AE2 - PTO C8 H15 N O CN1[C@H]2C....
9 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 5YSS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 5O43 Ki = 42 nM 9JQ C18 H14 F2 N2 O2 CN(c1ccc(c....
15 6FFB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
17 5O6X Ki = 6 nM 9MK C17 H12 F N O2 Cc1ccc2c(c....
18 6HNO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 5L7T Ki = 26 nM 6QJ C19 H14 F N O3 Cc1cc(ccc1....
20 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
22 2WDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 2Q2V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 3NUG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
26 4GH5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 5Z2L Kd = 45 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1AHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
34 3VDQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 2DTX - BMA C6 H12 O6 C([C@@H]1[....
36 2DTE - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
37 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
39 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
41 1XHL - TNE C8 H13 N O CN1[C@H]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 132
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 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 ADP MG 0.454545 0.944444
46 PAP 0.451613 0.931507
47 A2D 0.445378 0.945205
48 AN2 0.442623 0.932432
49 7L1 0.441558 0.777778
50 SAP 0.44 0.896104
51 ADP PO3 0.44 0.944444
52 AGS 0.44 0.896104
53 ATP MG 0.44 0.944444
54 M33 0.439024 0.906667
55 AR6 AR6 0.438849 0.945205
56 BA3 0.438017 0.945205
57 ADP BMA 0.43609 0.92
58 OAD 0.43609 0.92
59 DQV 0.435714 0.958904
60 HEJ 0.435484 0.945205
61 ATP 0.435484 0.945205
62 OOB 0.435115 0.958904
63 AP5 0.434426 0.945205
64 B4P 0.434426 0.945205
65 GAP 0.433071 0.92
66 0WD 0.432432 0.922078
67 2A5 0.432 0.87013
68 5FA 0.432 0.945205
69 AQP 0.432 0.945205
70 AT4 0.430894 0.907895
71 HQG 0.430769 0.932432
72 00A 0.428571 0.909091
73 DAL AMP 0.427481 0.932432
74 8LQ 0.427481 0.907895
75 CA0 0.427419 0.92
76 ADP ALF 0.426357 0.871795
77 ALF ADP 0.426357 0.871795
78 9X8 0.425373 0.871795
79 KG4 0.424 0.92
80 ACP 0.424 0.92
81 NAJ PZO 0.423841 0.897436
82 9SN 0.423358 0.897436
83 VO4 ADP 0.423077 0.932432
84 ADP VO4 0.423077 0.932432
85 WAQ 0.422222 0.884615
86 V3L 0.421875 0.945205
87 ACQ 0.421875 0.92
88 ADQ 0.421053 0.92
89 AR6 0.420635 0.918919
90 APR 0.420635 0.918919
91 ATP A 0.42029 0.958333
92 ATP A A A 0.42029 0.958333
93 CO7 0.419753 0.786517
94 3OD 0.419118 0.92
95 1ZZ 0.419118 0.841463
96 DLL 0.41791 0.958904
97 AD9 0.417323 0.92
98 NAX 0.416667 0.875
99 OVE 0.416667 0.857143
100 MYR AMP 0.416058 0.841463
101 AV2 0.415385 0.868421
102 A3P 0.414634 0.944444
103 NNR 0.414414 0.72973
104 OMR 0.413793 0.831325
105 6YZ 0.412214 0.92
106 ANP 0.410853 0.92
107 A1R 0.410448 0.860759
108 45A 0.409836 0.893333
109 ABM 0.409836 0.893333
110 A 0.408333 0.944444
111 AMP 0.408333 0.944444
112 SON 0.408 0.933333
113 5AL 0.407692 0.932432
114 PPS 0.407692 0.829268
115 8LE 0.407692 0.896104
116 NAI 0.406897 0.909091
117 7D3 0.406504 0.857143
118 ADX 0.404762 0.829268
119 ATF 0.40458 0.907895
120 3UK 0.404412 0.945946
121 AMP DBH 0.404255 0.894737
122 TYR AMP 0.404255 0.921053
123 139 0.402685 0.875
124 50T 0.401575 0.906667
125 SRP 0.401515 0.907895
126 8LH 0.401515 0.907895
127 A A 0.40146 0.972222
128 B5V 0.40146 0.933333
129 FA5 0.4 0.933333
130 B5M 0.4 0.921053
131 3AM 0.4 0.90411
132 A3R 0.4 0.860759
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UZN; Ligand: NAP; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 1uzn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3TN7 NJP 36.8421
2 3TN7 NJP 36.8421
3 2JAH NDP 37.247
4 2BD0 NAP 39.3443
5 2BD0 NAP 39.3443
6 2BD0 NAP 39.3443
7 2BD0 NAP 39.3443
8 3O26 NDP 39.6761
9 5O42 9JW 43.0657
10 5O42 BGC 43.0657
11 5O42 NAD 43.0657
12 5L53 NAP 43.7247
13 4ITU NAI 44.6097
14 4ITU 1HS 44.6097
15 4ITU NAI 44.6097
16 4ITU 1HS 44.6097
17 5FEU NAP 46.9636
18 3QWI NAP 46.9636
19 5THQ NDP 47.4265
20 5THQ NDP 47.4265
21 5THQ NDP 47.4265
22 5T2U NAP 47.5806
23 5T2U NAP 47.5806
24 5T2U NAP 47.5806
25 5T2U NAP 47.5806
26 1ZK4 AC0 48.1781
27 1ZK4 NAP 48.1781
28 5ITV NAI 48.583
29 5ITV NAI 48.583
30 5ITV NAI 48.583
31 5ITV NAI 48.583
32 1AE1 NAP 49.7976
33 1AE1 NAP 49.7976
Pocket No.: 2; Query (leader) PDB : 1UZN; 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: 2) in the query (biounit: 1uzn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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