Receptor
PDB id Resolution Class Description Source Keywords
3QWB 1.59 Å EC: 1.6.5.5 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE ZETA-CRYSTALLI QUINONE OXIDOREDUCTASE ZTA1 COMPLEXED WITH NADPH SACCHAROMYCES CEREVISIAE ROSSMANN FOLD QUINONE OXIDOREDUCTASES NADPH CYTOPLASM ANDOXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO THE COFACTOR-ASSISTED SUBS RECOGNITION OF YEAST QUINONE OXIDOREDUCTASE ZTA1 J.STRUCT.BIOL. V. 176 112 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:336;
A:337;
B:336;
C:336;
D:336;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NDP A:335;
B:335;
C:335;
D:335;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QWB 1.59 Å EC: 1.6.5.5 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE ZETA-CRYSTALLI QUINONE OXIDOREDUCTASE ZTA1 COMPLEXED WITH NADPH SACCHAROMYCES CEREVISIAE ROSSMANN FOLD QUINONE OXIDOREDUCTASES NADPH CYTOPLASM ANDOXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO THE COFACTOR-ASSISTED SUBS RECOGNITION OF YEAST QUINONE OXIDOREDUCTASE ZTA1 J.STRUCT.BIOL. V. 176 112 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3QWB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3QWB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3JYN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 4RVU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 3QWB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1QOR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 159
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 DG1 0.68 1
8 1DG 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 2AM 0.529412 0.87013
23 6V0 0.519685 0.974026
24 NAP 0.514493 0.922078
25 EAD 0.507143 0.949367
26 A2D 0.504673 0.921053
27 TXE 0.503876 0.935897
28 NA0 0.496454 0.910256
29 TXD 0.496124 0.911392
30 SAP 0.495575 0.875
31 AGS 0.495575 0.875
32 P1H 0.493056 0.925926
33 CO7 0.489796 0.791209
34 TAP 0.489362 0.864198
35 PAP 0.482456 0.907895
36 BA3 0.481818 0.921053
37 NAJ PZO 0.478261 0.924051
38 ATP 0.477876 0.921053
39 B4P 0.477477 0.921053
40 ADP 0.477477 0.921053
41 AP5 0.477477 0.921053
42 OAD 0.47541 0.897436
43 5FA 0.473684 0.921053
44 AR6 0.473684 0.896104
45 APR 0.473684 0.896104
46 AQP 0.473684 0.921053
47 AN2 0.473214 0.909091
48 3OD 0.467742 0.897436
49 50T 0.464912 0.884615
50 PO4 PO4 A A A A PO4 0.463415 0.857143
51 V3L 0.461538 0.896104
52 2A5 0.46087 0.85
53 A1R 0.459016 0.841463
54 ADQ 0.459016 0.897436
55 4AD 0.459016 0.875
56 OVE 0.458716 0.8375
57 OMR 0.458647 0.813953
58 PPS 0.457627 0.811765
59 AD9 0.456897 0.897436
60 CA0 0.45614 0.897436
61 M33 0.45614 0.884615
62 ADJ 0.455882 0.879518
63 A3P 0.455357 0.894737
64 ACP 0.452174 0.897436
65 ENP 0.451613 0.85
66 UP5 0.451128 0.948052
67 SRP 0.45 0.8625
68 ANP 0.449153 0.897436
69 ACQ 0.449153 0.897436
70 PRX 0.448276 0.82716
71 5AL 0.445378 0.884615
72 7D4 0.443478 0.8375
73 ADX 0.443478 0.811765
74 AMP 0.436364 0.894737
75 A 0.436364 0.894737
76 4TC 0.433824 0.924051
77 7D3 0.433628 0.8375
78 ETB 0.433566 0.797753
79 DCA 0.433566 0.788889
80 1ZZ 0.433071 0.802326
81 BIS 0.433071 0.864198
82 00A 0.432 0.864198
83 ATF 0.429752 0.886076
84 0T1 0.427586 0.788889
85 5SV 0.427419 0.788235
86 8QN 0.427419 0.884615
87 3AM 0.427273 0.857143
88 N01 0.426573 0.884615
89 PR8 0.425197 0.811765
90 WAQ 0.425197 0.841463
91 LAD 0.425197 0.821429
92 DTP 0.425 0.8375
93 AMO 0.424 0.886076
94 PAJ 0.424 0.843373
95 APC 0.423729 0.886076
96 UPA 0.423358 0.935897
97 48N 0.422222 0.853659
98 FYA 0.421875 0.860759
99 PTJ 0.421875 0.853659
100 CNA 0.421429 0.910256
101 PUA 0.42069 0.9125
102 NXX 0.419118 0.910256
103 DND 0.419118 0.910256
104 AV2 0.418033 0.848101
105 COA 0.417808 0.788889
106 3UK 0.417323 0.897436
107 OOB 0.416 0.909091
108 IVC 0.415584 0.78022
109 DAT 0.415254 0.8375
110 NDO 0.414966 0.897436
111 139 0.414286 0.901235
112 3AT 0.413223 0.896104
113 TAT 0.413223 0.886076
114 YLB 0.413043 0.784091
115 62F 0.4125 0.823529
116 ABM 0.412281 0.848101
117 YAP 0.412214 0.875
118 YLP 0.411765 0.784091
119 ME8 0.410853 0.802326
120 NB8 0.410853 0.853659
121 SON 0.410256 0.886076
122 DLL 0.409449 0.909091
123 AHX 0.409449 0.853659
124 COS 0.409396 0.771739
125 AMX 0.409396 0.797753
126 CAO 0.409396 0.763441
127 30N 0.409396 0.72449
128 7D5 0.409091 0.8125
129 4UW 0.408759 0.9125
130 APX 0.407692 0.841463
131 SRA 0.40708 0.85
132 CMX 0.406667 0.788889
133 SCO 0.406667 0.788889
134 TYM 0.405797 0.886076
135 COD 0.405594 0.777778
136 OXK 0.405229 0.771739
137 CA6 0.405229 0.70297
138 A12 0.405172 0.886076
139 AP2 0.405172 0.886076
140 9SN 0.40458 0.853659
141 LAQ 0.404412 0.802326
142 T5A 0.404255 0.914634
143 FAM 0.403974 0.771739
144 ACO 0.403974 0.763441
145 FCX 0.403974 0.763441
146 AMP MG 0.403509 0.825
147 VO4 ADP 0.403226 0.860759
148 ADP VO4 0.403226 0.860759
149 YLC 0.402878 0.823529
150 1VU 0.402597 0.763441
151 FA5 0.401515 0.886076
152 HAX 0.401316 0.771739
153 APU 0.4 0.923077
154 TXA 0.4 0.886076
155 A U 0.4 0.898734
156 4UU 0.4 0.948052
157 AFH 0.4 0.843373
158 CAJ 0.4 0.771739
159 AR6 AR6 0.4 0.871795
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QWB; Ligand: NDP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3qwb.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QWB; Ligand: NDP; Similar sites found: 74
This union binding pocket(no: 2) in the query (biounit: 3qwb.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J4H 1J1 0.001407 0.4302 1.9305
2 4J4H NAI 0.001407 0.4302 1.9305
3 4JK3 NAD 0.001121 0.40576 1.9305
4 5DN9 NAD 0.002289 0.40798 2.39521
5 4E5N NAD 0.001427 0.41302 2.72727
6 4YMJ 4EJ 0.009221 0.44099 2.96053
7 3OND ADN 0.004599 0.41077 2.99401
8 3OND NAD 0.004599 0.41077 2.99401
9 5DA3 58V 0.03282 0.40201 3.01887
10 5M67 NAD 0.005957 0.40715 3.29341
11 5M67 ADE 0.0064 0.40592 3.29341
12 5M67 3D1 0.006461 0.40575 3.29341
13 1CER NAD 0.00359 0.40828 3.32326
14 5TE1 7A2 0.01077 0.43107 3.59281
15 3NJ4 AFX 0.02235 0.41222 3.89222
16 3NJ4 NAD 0.02235 0.41222 3.89222
17 5GZ6 NDP 0.01021 0.40344 3.98773
18 1X7D ORN 0.001841 0.41636 4.19162
19 1X7D NAD 0.001663 0.40462 4.19162
20 2NAD NAD 0.002057 0.41219 5.68862
21 1E3I CXF 0.0008433 0.42811 5.98802
22 5VKT NAP 0.000001968 0.51567 7.48503
23 1F06 NDP 0.001847 0.41273 7.8125
24 1F06 2NP 0.001847 0.41273 7.8125
25 5U83 ZN8 0.03215 0.41018 8.01887
26 1YQD NAP 0.00001004 0.49651 8.08383
27 5H81 NAP 0.000345 0.46356 8.38323
28 1KOL NAD 0.0007555 0.42992 9.28144
29 2GZ3 NAP 0.003891 0.4145 9.28144
30 1GR0 NAD 0.001938 0.41195 9.58084
31 3ABI NAD 0.001242 0.41254 9.88024
32 2B5W NAP 0.002702 0.40769 10.1796
33 3TWO NDP 0.000003218 0.51845 11.3772
34 1NVM NAD 0.0009486 0.41961 11.5385
35 2DT5 NAD 0.0004196 0.42551 11.8483
36 2GSD NAD 0.001873 0.41373 13.1737
37 2ZB4 5OP 0.000000001215 0.6544 16.7665
38 2ZB4 NAP 0.000000001074 0.6544 16.7665
39 1V8B NAD 0.002355 0.41113 20.6587
40 5L95 AMP 0.01313 0.40155 21.25
41 2DM6 NAP 0.0000000002752 0.67913 21.6216
42 2DM6 IMN 0.000000000439 0.67342 21.6216
43 2ZB3 NDP 0.0000000003441 0.64627 23.796
44 1YKF NAP 0.002502 0.4013 24.5509
45 5FI3 NAP 0.00008398 0.4622 25.7703
46 2DFV NAD 0.001098 0.40876 27.2455
47 1D1T NAD 0.00009476 0.45839 28.1437
48 1KEV NDP 0.001092 0.42134 28.1437
49 1U3U BNF 0.00009764 0.47135 29.0419
50 1U3U NAD 0.00009764 0.41371 29.0419
51 2FZW NAD 0.002211 0.41963 29.4906
52 4RQU NAD 0.0005764 0.4229 29.6407
53 1F8F NAD 0.0001488 0.43419 29.9401
54 1P0F NAP 0.000008506 0.49752 30.2395
55 3JV7 NAD 0.000005531 0.49891 31.1377
56 3WLE NAD 0.000006973 0.50731 31.3783
57 4WAS NAP 0.000000699 0.5453 31.4371
58 1N9G NAP 0.00000009582 0.54109 31.4371
59 4WAS COO 0.000002227 0.52616 31.4371
60 1CDO NAD 0.0001402 0.43778 31.7365
61 4B7X NAP 0.0000000009932 0.64685 32.0359
62 2JHF NAD 0.0009586 0.47749 32.6347
63 1LLU NAD 0.000005703 0.50741 35.3293
64 5DOZ NDP 0.0000002466 0.5388 36.5269
65 1H2B NAJ 0.000007439 0.5014 37.1257
66 5DP2 NAP 0.000000005329 0.59689 39.521
67 4IDC NDP 0.00000654 0.5035 40.6627
68 4IDC 1XX 0.00000654 0.5035 40.6627
69 4GKV NAD 0.000006778 0.50458 41.6168
70 4JBI NDP 0.00004369 0.45261 42.2156
71 4W6Z 8ID 0.0000008162 0.54274 42.8144
72 1R37 NAD 0.00000156 0.52864 42.9395
73 4A0S NAP 0.00000004095 0.58196 46.4072
74 2J8Z NAP 0.000000006685 0.59976 48.8024
Pocket No.: 3; Query (leader) PDB : 3QWB; Ligand: NDP; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 3qwb.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MP8 NAD 0.004575 0.40124 2.69461
2 1HKU NAD 0.002774 0.40227 4.19162
3 1PSC EBP 0.01932 0.40836 7.48503
4 1C1X NAD 0.001581 0.40016 7.78443
Pocket No.: 4; Query (leader) PDB : 3QWB; Ligand: NDP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3qwb.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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