Receptor
PDB id Resolution Class Description Source Keywords
4KWH 1.7 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF ANGUCYCLINE C-6 KETOREDUCTASE LANV NADP STREPTOMYCES CYANOGENUS ROSSMANN FOLD KETOREDUCTASE NADPH OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF ANGUCYCLINE C KETOREDUCTASE LANV INVOLVED IN LANDOMYCIN BIOSYNTHE BIOCHEMISTRY V. 52 5304 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:303;
A:304;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
ACY B:302;
A:302;
Invalid;
Invalid;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
NAP B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KWI 2 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF ANGUCYCLINE C-6 KETOREDUCTASE LANV NADP AND 11-DEOXY-6-OXYLANDOMYCINONE STREPTOMYCES CYANOGENUS ROSSMANN FOLD KETOREDUCTASE NADPH BINDING OXIDOREDUCTASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF ANGUCYCLINE C KETOREDUCTASE LANV INVOLVED IN LANDOMYCIN BIOSYNTHE BIOCHEMISTRY V. 52 5304 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
3 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4OSP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
4 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
2 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
5 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
6 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
7 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
8 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
9 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 2AE2 - PTO C8 H15 N O CN1[C@H]2C....
11 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 5YSS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 5O43 Ki = 42 nM 9JQ C18 H14 F2 N2 O2 CN(c1ccc(c....
17 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
18 5O6X Ki = 6 nM 9MK C17 H12 F N O2 Cc1ccc2c(c....
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 5T2U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
31 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
33 5OJG - BUO C4 H6 O2 CC(=O)C(=O....
34 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
37 1AHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
39 3VDQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2DTX - BMA C6 H12 O6 C([C@@H]1[....
41 2DTE - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
42 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
44 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1XHL - TNE C8 H13 N O CN1[C@H]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
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 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KWI; Ligand: NAP; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 4kwi.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5L53 NAP 18.6312
2 1W8D NAP 32.4503
3 1W73 NAP 32.4503
4 1W6U NAP 34.4371
5 5OVL NAP 40.6844
6 1E3W NAD 40.9962
7 1E6W NAD 41.1538
8 2WD7 NAP 42.5856
9 4CLO NAP 43.7262
10 3JQA NAP 43.7262
11 3BMN NAP 43.7262
12 4CM8 NAP 43.7262
13 3JQG NAP 43.7262
14 3JQF NAP 43.7262
15 4CMI NAP 43.7262
16 3BMO NAP 43.7262
17 3JQ8 NAP 43.7262
18 3BMQ NAP 43.7262
19 4CME NAP 43.7262
20 3RKR NAP 43.8931
21 1X1T NAD 45.3846
22 1ZK4 NAP 46.2151
23 1ZK4 AC0 46.2151
24 1AE1 NAP 46.3878
25 3O03 NAP 46.3878
26 2B4Q NAP 46.3878
27 1NFQ NAI 46.5385
28 2ZAT NAP 46.9231
29 1PR9 NAP 47.1311
30 3D3W NAP 47.1311
31 4URF NAD 47.9839
32 3OID NDP 48.062
33 4ZA2 NAD 48.2213
34 4CQM NAP 49.0494
35 1GEG NAD 49.6094
36 6CI9 NAP 49.8069
37 4NBT NAD 50
Pocket No.: 2; Query (leader) PDB : 4KWI; 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: 4kwi.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4KWI; Ligand: 1TJ; Similar sites found with APoc: 34
This union binding pocket(no: 3) in the query (biounit: 4kwi.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4K26 NDP 8.74525
2 5L53 NAP 18.6312
3 1W8D NAP 32.4503
4 1W73 NAP 32.4503
5 1W6U NAP 34.4371
6 5OVL NAP 40.6844
7 1E3W NAD 40.9962
8 1E6W NAD 41.1538
9 2WD7 NAP 42.5856
10 4CLO NAP 43.7262
11 3JQA NAP 43.7262
12 4CM8 NAP 43.7262
13 3JQG NAP 43.7262
14 4CMI NAP 43.7262
15 3JQF NAP 43.7262
16 3BMO NAP 43.7262
17 3BMN NAP 43.7262
18 3JQ8 NAP 43.7262
19 3BMQ NAP 43.7262
20 4CME NAP 43.7262
21 3RKR NAP 43.8931
22 1X1T NAD 45.3846
23 1AE1 NAP 46.3878
24 3O03 NAP 46.3878
25 2B4Q NAP 46.3878
26 1NFQ NAI 46.5385
27 1PR9 NAP 47.1311
28 3D3W NAP 47.1311
29 4URF NAD 47.9839
30 3OID NDP 48.062
31 4ZA2 NAD 48.2213
32 4CQM NAP 49.0494
33 1GEG NAD 49.6094
34 6CI9 NAP 49.8069
35 4NBT NAD 50
Pocket No.: 4; Query (leader) PDB : 4KWI; Ligand: 1TJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4kwi.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4KWI; 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: 5) in the query (biounit: 4kwi.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4KWI; 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: 6) in the query (biounit: 4kwi.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4KWI; Ligand: 1TJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4kwi.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4KWI; Ligand: 1TJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4kwi.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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