Receptor
PDB id Resolution Class Description Source Keywords
2QE0 2.19 Å EC: 1.2.1.9 THIOACYLENZYME INTERMEDIATE OF GAPN FROM S. MUTANS, NEW DATA INTEGRATION AND REFINEMENT. STREPTOCOCCUS MUTANS ALDH GAPN TERNARY COMPLEX OXIDOREDUCTASE
Ref.: THE FIRST CRYSTAL STRUCTURE OF A THIOACYLENZYME INT IN THE ALDH FAMILY: NEW COENZYME CONFORMATION AND R TO CATALYSIS BIOCHEMISTRY V. 45 2978 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G3H A:800;
B:800;
C:800;
D:800;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
170.058 C3 H7 O6 P C([C@...
NAP A:1476;
B:2476;
C:3476;
D:4476;
Valid;
Valid;
Valid;
Valid;
none;
none;
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
2QE0 2.19 Å EC: 1.2.1.9 THIOACYLENZYME INTERMEDIATE OF GAPN FROM S. MUTANS, NEW DATA INTEGRATION AND REFINEMENT. STREPTOCOCCUS MUTANS ALDH GAPN TERNARY COMPLEX OXIDOREDUCTASE
Ref.: THE FIRST CRYSTAL STRUCTURE OF A THIOACYLENZYME INT IN THE ALDH FAMILY: NEW COENZYME CONFORMATION AND R TO CATALYSIS BIOCHEMISTRY V. 45 2978 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QE0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2ID2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QE0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2ID2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4I3W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4I3X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2QE0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2ID2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1UXN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1KY8 Kd = 1 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1UXU - G3H C3 H7 O6 P C([C@H](C=....
8 1UXT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1UXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1UXR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 1UXQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 3IWJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
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 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QE0; Ligand: NAP; 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: 2qe0.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QE0; Ligand: NAP; Similar sites found: 60
This union binding pocket(no: 2) in the query (biounit: 2qe0.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WCX MET 0.01079 0.42521 1.47368
2 1K0E TRP 0.0296 0.40981 1.98676
3 3LJU IP9 0.01233 0.43884 2.07254
4 2Z4T C5P 0.02161 0.42055 2.10526
5 2IXB NAD 0.002216 0.41655 2.47748
6 1MLD CIT 0.04048 0.4136 2.54777
7 2QQD AG2 0.02384 0.42636 2.67857
8 2Q4X HMH 0.04388 0.41106 2.71493
9 1KAE NAD 0.03362 0.40695 2.76498
10 4J26 EST 0.01862 0.42017 2.91667
11 3QSB 743 0.01557 0.42803 3.00546
12 4OKS 2T9 0.04359 0.408 3.23276
13 1W5F G2P 0.01142 0.40028 3.39943
14 3ITA AIC 0.01156 0.42902 3.69318
15 1KYQ NAD 0.02346 0.40519 4.0146
16 1H5T TYD 0.04537 0.4002 4.09556
17 3BP1 GUN 0.02436 0.42033 4.13793
18 4CS9 AMP 0.04928 0.40963 4.2328
19 3RZ3 U94 0.02024 0.41479 4.37158
20 1PZL MYR 0.004937 0.43768 4.64135
21 1JGS SAL 0.02517 0.42781 5.07246
22 4MGD 27N 0.03817 0.40088 5.09804
23 3SHR CMP 0.03889 0.40708 6.35452
24 1J2Z SOG 0.02685 0.42474 7.03704
25 3H0L ADP 0.04773 0.40235 7.11297
26 2HFU MEV 0.04807 0.41059 7.22892
27 2G30 ALA ALA PHE 0.002403 0.45416 7.36434
28 5IXK 6EW 0.01031 0.41595 7.45614
29 2XG5 EC5 0.0003785 0.5243 7.51445
30 2XG5 EC2 0.0003785 0.5243 7.51445
31 1L0I PSR 0.04355 0.41509 7.69231
32 3K56 IS3 0.02536 0.40985 7.89474
33 1M2Z BOG 0.007524 0.46465 8.17121
34 1TV5 N8E 0.02876 0.42185 9.02935
35 3KP6 SAL 0.04551 0.41605 9.27152
36 2DT5 NAD 0.00484 0.40819 10.4265
37 1VCE SAH 0.0174 0.40838 11.6981
38 1ZQ9 SAM 0.0117 0.41649 12.2807
39 1UPR 4IP 0.002576 0.48208 13.0081
40 1I7M CG 0.01805 0.4287 13.4328
41 3IWD M2T 0.006541 0.45724 16.129
42 5BXV MGP 0.04148 0.41886 20.4545
43 1UO5 PIH 0.004569 0.48774 26.4706
44 5JFL NAD 0.0000000411 0.50842 30.1527
45 1EZ0 NAP 0.000000003309 0.55715 33.8947
46 5KF6 NAD 0.00000000000263 0.65291 38.5263
47 4LH0 GLV 0.0000000001297 0.62194 38.7368
48 3HAZ NAD 0.0000000000007802 0.79 40.8421
49 4OE4 NAD 0.000000002524 0.72836 42.9474
50 2Y5D NAP 0.000000001343 0.54568 43.3684
51 5UCD NAP 0.00000000001085 0.76969 43.9825
52 4NS3 NAD 0.00000001912 0.4645 44.2105
53 4YWV SSN 0.00000002085 0.52652 44.5161
54 3EFV NAD 0.00000000005887 0.72377 45.8874
55 4ZUL UN1 0.00000002542 0.61295 47.3684
56 2BJK NAD 0.0000000000001026 0.70983 48
57 3VZ3 NAP 0.00000000003618 0.7173 48.14
58 3VZ3 SSN 0.000000001249 0.63419 48.14
59 5L13 6ZE 0.0000000000251 0.60084 49.4737
60 1O9J NAD 0.000000000002447 0.64074 49.6842
Pocket No.: 3; Query (leader) PDB : 2QE0; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qe0.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QE0; Ligand: NAP; 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: 2qe0.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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