Receptor
PDB id Resolution Class Description Source Keywords
2WME 2.1 Å EC: 1.2.1.8 CRYSTALLOGRAPHIC STRUCTURE OF BETAINE ALDEHYDE DEHYDROGENASE FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA ALDEHYDE OXIDATION NAD NADP COMPLEX OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF BETAI ALDEHYDE DEHYDROGENASE FROM PSEUDOMONAS AERUGINOSA NEW INSIGHT INTO THE REACTION MECHANISM AND SHOWS A BINDING MODE OF THE 2'- PHOSPHATE OF NADP(+) AND A CATION BINDING SITE. J.MOL.BIOL.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:1492;
B:1492;
D:1492;
F:1492;
G:1492;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
GOL A:1496;
A:1497;
A:1498;
A:1499;
A:1500;
A:1501;
B:1495;
B:1496;
B:1497;
C:1495;
C:1496;
C:1497;
D:1495;
D:1496;
E:1495;
E:1496;
F:1495;
G:1495;
G:1496;
G:1497;
H:1495;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:1493;
A:1494;
B:1493;
B:1494;
C:1493;
C:1494;
D:1493;
D:1494;
E:1493;
E:1494;
F:1493;
F:1494;
G:1493;
G:1494;
H:1493;
H:1494;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
NAP A:1491;
B:1491;
C:1491;
D:1491;
E:1491;
F:1491;
G:1491;
H:1491;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
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
2WME 2.1 Å EC: 1.2.1.8 CRYSTALLOGRAPHIC STRUCTURE OF BETAINE ALDEHYDE DEHYDROGENASE FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA ALDEHYDE OXIDATION NAD NADP COMPLEX OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF BETAI ALDEHYDE DEHYDROGENASE FROM PSEUDOMONAS AERUGINOSA NEW INSIGHT INTO THE REACTION MECHANISM AND SHOWS A BINDING MODE OF THE 2'- PHOSPHATE OF NADP(+) AND A CATION BINDING SITE. J.MOL.BIOL.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2WME - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WME - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WME - NAP C21 H28 N7 O17 P3 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 : 2WME; 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: 2wme.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WME; Ligand: NAP; Similar sites found: 74
This union binding pocket(no: 2) in the query (biounit: 2wme.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4R84 CSF 0.0003441 0.44482 1.42857
2 5MRH Q9Z 0.01135 0.41351 1.42857
3 1I8T FAD 0.01727 0.4076 1.63488
4 4WCX MET 0.00195 0.44338 1.875
5 2G30 ALA ALA PHE 0.0002947 0.44316 1.93798
6 5FAW CHT 0.02374 0.40169 2.04082
7 5KJW 53C 0.002264 0.4591 2.10773
8 4XFR CIT 0.0245 0.40257 2.10773
9 1HXD BTN 0.003175 0.41688 2.18069
10 4X1B MLI 0.004085 0.42458 2.2449
11 3LGS ADE 0.02672 0.40011 2.24719
12 3OQJ 3CX 0.0153 0.40291 2.33463
13 3PA8 621 0.01127 0.41825 2.3622
14 1XDS SAM 0.01111 0.4018 2.40642
15 2UYQ SAM 0.004931 0.43855 2.58065
16 3H8V ATP 0.005501 0.40466 2.73973
17 4WOE ADP 0.02417 0.40263 2.85714
18 5L2R MLA 0.01376 0.42205 3.06122
19 2BRY FAD 0.01845 0.40013 3.06122
20 3AJ6 NGA 0.02603 0.40435 3.14685
21 2V3A FAD 0.01975 0.40391 3.38542
22 3EFS BTN 0.004103 0.41013 3.43348
23 3NZ1 3NY 0.02445 0.40836 3.44828
24 1LCF OXL 0.004631 0.4298 3.46939
25 1WDI CIT 0.009232 0.42493 3.47826
26 2RAB FAD 0.02799 0.40202 3.67171
27 3G2Y GF4 0.02124 0.40259 3.80228
28 4V3C C 0.004663 0.40028 3.86598
29 3LST SAH 0.01017 0.40741 4.02299
30 1YKJ FAD 0.03995 0.40545 4.31472
31 2Z4T C5P 0.002089 0.44471 4.89796
32 3QSB 743 0.002123 0.44438 4.91803
33 4QAR ADE 0.007166 0.41057 4.97512
34 2Z49 AMG 0.01646 0.40978 5.09259
35 2ZWI C5P 0.001572 0.40695 5.09383
36 4DQ2 BTX 0.007102 0.41417 5.4878
37 3KYF 5GP 5GP 0.01249 0.4072 5.62771
38 1OFL NGK GCD 0.002175 0.45497 7.27651
39 2YK7 CSF 0.006337 0.40389 7.36196
40 1KYZ SAH 0.006955 0.40027 7.39726
41 2J9C ATP 0.01093 0.4016 7.56302
42 1U4J MAN 0.01573 0.40828 7.62712
43 4G9N NGA 0.03128 0.40016 7.69231
44 3IWD M2T 0.01208 0.41671 8.82353
45 1I1Q TRP 0.01847 0.40297 9.375
46 1T36 U 0.004711 0.40755 9.68586
47 2XG5 EC5 0.00007719 0.55123 10.0917
48 2XG5 EC2 0.00007719 0.55123 10.0917
49 1V3S ATP 0.007003 0.40201 10.3448
50 1IK4 PGH 0.006214 0.41752 12.5
51 5JFL NAD 0.00001146 0.45076 12.6531
52 4XMF HSM 0.0004493 0.46225 13.587
53 4YSX MLI 0.009632 0.42351 14.1026
54 4RYV ZEA 0.00616 0.42205 14.1935
55 5LPG 71V 0.01662 0.40527 14.6341
56 1HE1 AF3 0.02299 0.40241 15.5556
57 2H88 TEO 0.01363 0.40954 16.5049
58 1UYY BGC BGC 0.006036 0.43208 19.084
59 1I7M CG 0.01523 0.40715 20.8955
60 1EZ0 NAP 0.0000008799 0.48071 35.8824
61 4NS3 NAD 0.00000008096 0.61208 36.5306
62 3HAZ NAD 0.000000001636 0.55954 40.6122
63 2Y5D NAP 0.00000006691 0.6379 43.0712
64 5KF6 NAD 0.0000000002204 0.5678 43.2653
65 4YWV SSN 0.0001319 0.49531 43.4409
66 4LH0 GLV 0.0000004098 0.61837 43.4694
67 4OE4 NAD 0.00000006966 0.61488 45.9184
68 1KY8 NAP 0.000000000502 0.49351 46.1224
69 5UCD NAP 0.00000000569 0.5678 47.7024
70 4ZUL UN1 0.000000006567 0.54151 47.9592
71 3VZ3 NAP 0.00000047 0.47841 48.14
72 3VZ3 SSN 0.000001082 0.44342 48.14
73 3EFV NAD 0.00001093 0.44841 49.1342
74 2BJK NAD 0.00000000003277 0.80266 49.7959
Pocket No.: 3; Query (leader) PDB : 2WME; 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: 2wme.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WME; 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: 2wme.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2WME; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2wme.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2WME; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2wme.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2WME; Ligand: NAP; Similar sites found: 26
This union binding pocket(no: 7) in the query (biounit: 2wme.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T9D P22 0.02131 0.4041 2.2449
2 2G50 PYR 0.01413 0.41843 2.85714
3 1N07 FMN 0.01408 0.40439 3.06748
4 1IID NHM 0.02314 0.40161 3.08057
5 5F7J ADE 0.009623 0.42249 3.125
6 2IVD ACJ 0.005651 0.41947 3.13808
7 4C2C ALA ALA ALA 0.005922 0.42503 3.36323
8 1QZR ANP 0.005806 0.41384 3.58852
9 1QZR CDX 0.03363 0.40977 3.58852
10 4XFM THE 0.02664 0.40081 3.87931
11 1I0B PEL 0.01358 0.41456 3.91566
12 4Q86 AMP 0.00921 0.40946 4.08163
13 1N4W FAD 0.02737 0.40167 4.28571
14 3RYC GTP 0.005783 0.42081 5.32151
15 3RYC GDP 0.006777 0.40934 5.32151
16 2X1E X1E 0.003834 0.43311 5.60224
17 2GMM MAN MAN 0.01603 0.41099 7.53968
18 1UPR 4IP 0.004918 0.42954 9.7561
19 3P48 DUP 0.01154 0.40484 10.2041
20 1KGI T4A 0.009293 0.40172 10.2362
21 1VBO MAN MAN MAN 0.01898 0.40515 10.7383
22 1L5Y BEF 0.02372 0.40391 13.5484
23 5U75 SIA GAL NDG FUC 0.01448 0.41964 22.0238
24 1KQR MNA 0.01962 0.41005 24.581
25 2F5Z FAD 0.02647 0.40236 28.125
26 3KMZ EQO 0.01127 0.40244 36.8421
Pocket No.: 8; Query (leader) PDB : 2WME; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2wme.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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