Receptor
PDB id Resolution Class Description Source Keywords
1G0O 1.7 Å EC: 1.1.1.252 STRUCTURE OF TRIHYDROXYNAPHTHALENE REDUCTASE IN COMPLEX WITH PYROQUILON MAGNAPORTHE GRISEA PROTEIN-NADPH-ACTIVE SITE INHIBITOR COMPLEX DINUCLEOTIDE BIFOLD OXIDOREDUCTASE SHORT CHAIN DEHYDROGENASE OXIDOREDUCOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF TRIHYDROXYNAPHTHALENE REDUCTASE-FUNGI COMPLEXES: IMPLICATIONS FOR STRUCTURE-BASED DESIGN CATALYSIS. STRUCTURE V. 9 19 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:1400;
B:1401;
C:1402;
D:1403;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
PYQ A:1404;
B:1405;
C:1406;
D:1407;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 14 nM
173.211 C11 H11 N O c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G0N 2 Å EC: 1.1.1.252 STRUCTURE OF TRIHYDROXYNAPHTHALENE REDUCTASE IN COMPLEX WITH 4,5,6,7-TETRACHLORO-PHTHALIDE MAGNAPORTHE GRISEA PROTEIN-NADPH-ACTIVE SITE INHIBITOR COMPLEX DIUNCLEOTIDE BIFOLD OXIDOREDUCTASE SHORT CHAIN DEHYDROGENASE
Ref.: STRUCTURES OF TRIHYDROXYNAPHTHALENE REDUCTASE-FUNGI COMPLEXES: IMPLICATIONS FOR STRUCTURE-BASED DESIGN CATALYSIS. STRUCTURE V. 9 19 2001
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1G0N Ki = 25 nM PHH C8 H2 Cl4 O2 C1c2c(c(c(....
2 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
3 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1G0N Ki = 25 nM PHH C8 H2 Cl4 O2 C1c2c(c(c(....
2 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
3 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
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: NDP; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Ligand no: 2; Ligand: PYQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PYQ 1 1
2 MT8 0.438596 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G0N; Ligand: NDP; Similar sites found with APoc: 62
This union binding pocket(no: 1) in the query (biounit: 1g0n.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 5L53 NAP 15.9011
2 4YAG NAI 30.0353
3 3WXB NDP 30.1075
4 1SNY NAP 30.3371
5 5L4S NAP 31.4488
6 5L4S 6KX 31.4488
7 1XG5 NAP 32.2581
8 5O98 NAP 33.5689
9 3TN7 NJP 35.7977
10 2JAH NDP 36.0324
11 1W8D NAP 36.4238
12 2JAP NDP 37.6518
13 1ZBQ NAD 38.8693
14 1W6U NAP 39.576
15 1H5Q NAP 40.7547
16 4O0L NDP 41.0909
17 3SJU NDP 41.5771
18 4YAC NAI 41.6961
19 3O03 NAP 43.4629
20 5EJ2 NAD 43.8163
21 5K6A NAP 44.1696
22 5JDC NAP 44.1696
23 5JCJ NAP 44.1696
24 3BMO NAP 44.1696
25 4CMI NAP 44.1696
26 5JDI NAP 44.1696
27 3BMQ NAP 44.1696
28 4CM8 NAP 44.1696
29 3JQF NAP 44.1696
30 5YSS NAD 44.5312
31 4ITU NAI 44.6097
32 4ITU 1HS 44.6097
33 5B4T NAD 44.6154
34 5B4T 3HR 44.6154
35 5OVL NAP 44.8763
36 2WD7 NAP 45.1493
37 1E3W NAD 45.2107
38 1XHL NDP 45.2297
39 1E6W NAD 45.3846
40 2Q2V NAD 45.4902
41 5FEU NAP 45.583
42 5O42 NAD 45.9854
43 5O42 9JW 45.9854
44 5O42 BGC 45.9854
45 1IY8 NAD 46.0674
46 2AG5 NAD 46.3415
47 3AFN NAP 46.8992
48 5T2U NAP 47.5806
49 4FN4 NAD 48.0315
50 2WSB NAD 48.0315
51 1NFQ NAI 48.0769
52 4RF2 NAP 48.5294
53 1AE1 NAP 48.7179
54 2AE2 PTO 48.8462
55 2AE2 NAP 48.8462
56 2DTX BMA 48.8636
57 2EWM NAD 48.996
58 1PR9 NAP 49.5902
59 3D3W NAP 49.5902
60 3A28 NAD 49.6124
61 1ZEM NAD 49.6183
62 5THQ NDP 49.6324
Pocket No.: 2; Query (leader) PDB : 1G0N; Ligand: NDP; 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: 1g0n.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1G0N; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1g0n.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1G0N; Ligand: NDP; 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: 1g0n.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1G0N; Ligand: PHH; Similar sites found with APoc: 62
This union binding pocket(no: 5) in the query (biounit: 1g0n.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 5L53 NAP 15.9011
2 4YAG NAI 30.0353
3 3WXB NDP 30.1075
4 1SNY NAP 30.3371
5 5L4S NAP 31.4488
6 5L4S 6KX 31.4488
7 1XG5 NAP 32.2581
8 5O98 NAP 33.5689
9 3TN7 NJP 35.7977
10 2JAH NDP 36.0324
11 1W8D NAP 36.4238
12 2JAP NDP 37.6518
13 1ZBQ NAD 38.8693
14 1W6U NAP 39.576
15 1H5Q NAP 40.7547
16 4O0L NDP 41.0909
17 3SJU NDP 41.5771
18 4YAC NAI 41.6961
19 3O03 NAP 43.4629
20 5EJ2 NAD 43.8163
21 5K6A NAP 44.1696
22 5JDC NAP 44.1696
23 5JCJ NAP 44.1696
24 3BMO NAP 44.1696
25 4CMI NAP 44.1696
26 5JDI NAP 44.1696
27 3BMQ NAP 44.1696
28 4CM8 NAP 44.1696
29 3JQF NAP 44.1696
30 5YSS NAD 44.5312
31 4ITU NAI 44.6097
32 4ITU 1HS 44.6097
33 5B4T NAD 44.6154
34 5B4T 3HR 44.6154
35 5OVL NAP 44.8763
36 2WD7 NAP 45.1493
37 1E3W NAD 45.2107
38 1XHL NDP 45.2297
39 1E6W NAD 45.3846
40 2Q2V NAD 45.4902
41 5FEU NAP 45.583
42 5O42 NAD 45.9854
43 5O42 9JW 45.9854
44 5O42 BGC 45.9854
45 1IY8 NAD 46.0674
46 2AG5 NAD 46.3415
47 3AFN NAP 46.8992
48 5T2U NAP 47.5806
49 4FN4 NAD 48.0315
50 2WSB NAD 48.0315
51 1NFQ NAI 48.0769
52 4RF2 NAP 48.5294
53 1AE1 NAP 48.7179
54 2AE2 PTO 48.8462
55 2AE2 NAP 48.8462
56 2DTX BMA 48.8636
57 2EWM NAD 48.996
58 1PR9 NAP 49.5902
59 3D3W NAP 49.5902
60 3A28 NAD 49.6124
61 1ZEM NAD 49.6183
62 5THQ NDP 49.6324
Pocket No.: 6; Query (leader) PDB : 1G0N; Ligand: PHH; 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: 1g0n.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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