Receptor
PDB id Resolution Class Description Source Keywords
2WOX 2.3 Å EC: 1.2.1.8 BETAINE ALDEHYDE DEHYDROGENASE FROM PSEUDOMONAS AERUGINOSA W NAD(P)H-CATALYTIC THIOL ADDUCT. PSEUDOMONAS AERUGINOSA OXIDOREDUCTASE ALDEHYDE OXIDATION NADPH COMPLEX
Ref.: NOVEL NADPH-CYSTEINE COVALENT ADDUCT FOUND IN THE A SITE OF AN ALDEHYDE DEHYDROGENASE. BIOCHEM.J. V. 439 443 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7PE A:1495;
A:1496;
B:1499;
B:1500;
C:1501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
310.384 C14 H30 O7 CCOCC...
BME A:1600;
C:1600;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
GOL A:1494;
B:1490;
B:1495;
B:1496;
B:1497;
B:1498;
C:1495;
C:1496;
C:1498;
C:1499;
C:1500;
D:1494;
D:1495;
D:1496;
D:1497;
C:1497;
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;
submit data
92.094 C3 H8 O3 C(C(C...
K A:1492;
A:1493;
B:1493;
B:1501;
C:1492;
C:1493;
D:1492;
D:1493;
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;
submit data
39.098 K [K+]
NDP A:1491;
B:1491;
D:1491;
C:1491;
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
2WOX 2.3 Å EC: 1.2.1.8 BETAINE ALDEHYDE DEHYDROGENASE FROM PSEUDOMONAS AERUGINOSA W NAD(P)H-CATALYTIC THIOL ADDUCT. PSEUDOMONAS AERUGINOSA OXIDOREDUCTASE ALDEHYDE OXIDATION NADPH COMPLEX
Ref.: NOVEL NADPH-CYSTEINE COVALENT ADDUCT FOUND IN THE A SITE OF AN ALDEHYDE DEHYDROGENASE. BIOCHEM.J. V. 439 443 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(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: 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 : 2WOX; Ligand: NDP; Similar sites found: 135
This union binding pocket(no: 1) in the query (biounit: 2wox.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q19 SSC 0.03416 0.41177 1.22699
2 1ZGA SAH 0.01347 0.41757 1.40056
3 1SES AMP 0.01748 0.42347 1.42518
4 5MRH Q9Z 0.01494 0.42708 1.43149
5 3RKR NAP 0.0384 0.40171 1.52672
6 3E7S AT2 0.03225 0.41596 1.62413
7 3UBM COA 0.007002 0.40831 1.75439
8 2X1L MET 0.02489 0.41454 1.84049
9 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.03053 0.41075 1.84049
10 4WCX MET 0.002832 0.45729 1.875
11 2G30 ALA ALA PHE 0.0007395 0.45701 1.93798
12 5FAW CHT 0.04095 0.40768 2.04499
13 4XFR CIT 0.01928 0.42702 2.10773
14 5KJW 53C 0.02996 0.41759 2.10773
15 1HXD BTN 0.01359 0.41053 2.18069
16 1BW9 PPY 0.0199 0.40923 2.24719
17 5T46 MGP 0.0336 0.40553 2.27273
18 3G89 SAM 0.02271 0.40639 2.40964
19 1QPR PHT 0.04942 0.40698 2.46479
20 1ODJ GMP 0.02531 0.40406 2.55319
21 2UYQ SAM 0.00974 0.44172 2.58065
22 1EJ4 M7G 0.01927 0.4362 2.63158
23 1EJH M7G 0.03182 0.41078 2.63158
24 4RF7 ARG 0.03971 0.40323 2.65849
25 2AF6 BRU 0.04562 0.40687 2.71318
26 1V59 NAD 0.01235 0.42319 2.71967
27 3H8V ATP 0.006613 0.42177 2.73973
28 3F5A SIA GAL NAG 0.01871 0.41013 2.84553
29 4WOE ADP 0.04215 0.40765 2.86299
30 4WOE 3S5 0.03507 0.40752 2.86299
31 1KZL CRM 0.02233 0.41393 2.88462
32 5F8F SFG 0.01913 0.40672 2.91777
33 1KYQ NAD 0.01011 0.41659 2.91971
34 5L2R MLA 0.04199 0.41097 3.06748
35 2IVD ACJ 0.01554 0.41817 3.13808
36 5KUT GDP 0.02593 0.40695 3.1746
37 3RGA LSB 0.02607 0.40021 3.18021
38 1O8B ABF 0.03762 0.40581 3.19635
39 5MST AMP 0.02375 0.40543 3.27198
40 3EFS BTN 0.006263 0.42286 3.43348
41 1VL1 CIT 0.02358 0.42697 3.44828
42 4OOE FOM 0.02406 0.40516 3.46535
43 5UAV TFB 0.001567 0.40025 3.72671
44 5UAV NDP 0.001567 0.40025 3.72671
45 2IU8 PLM 0.0043 0.42357 3.74332
46 3OTI TYD 0.01416 0.40352 3.76884
47 5IFK HPA 0.0142 0.43737 3.84615
48 1ZQ9 SAM 0.006866 0.42102 3.85965
49 4V3C C 0.003535 0.44192 3.86598
50 5E58 CPZ 0.04949 0.40485 3.88548
51 5JWI ARG GLU 0.02483 0.40124 3.88548
52 1AJ0 PH2 0.01288 0.415 3.90071
53 3QXV MTX 0.008159 0.42826 3.96825
54 3LST SAH 0.03291 0.4017 4.02299
55 2FAH MLA 0.01014 0.4406 4.08998
56 4Q86 AMP 0.02518 0.40418 4.08998
57 1JAY F42 0.0317 0.40604 4.24528
58 5LNE A2G GAL 0.0147 0.42974 4.26829
59 3G2O SAM 0.006233 0.42295 4.34783
60 1WDK NAD 0.006706 0.40911 4.49898
61 2IMG MLT 0.01956 0.418 4.63576
62 1B4N GUA 0.04662 0.40374 4.70348
63 1SQF SAM 0.01591 0.4042 4.8951
64 2Z4T C5P 0.006193 0.44257 4.90798
65 3QSB 743 0.005421 0.44554 4.91803
66 4QAR ADE 0.01481 0.41555 4.97512
67 2ZWI C5P 0.003417 0.4558 5.09383
68 2WZ5 MET 0.01111 0.44002 5.22876
69 1D4D SIN 0.01685 0.42868 5.31697
70 1H8P PC 0.02726 0.41101 5.50459
71 1YP4 ADP 0.02003 0.40258 5.54324
72 3CBC DBS 0.03944 0.40105 5.55556
73 1IND EOT 0.02495 0.41828 5.5814
74 3KYF 5GP 5GP 0.01986 0.41655 5.62771
75 5DYO FLU 0.02363 0.41868 5.66038
76 3LKF PC 0.01269 0.42016 5.68562
77 2GMV PEP 0.0008751 0.50209 5.93047
78 3GU3 SAH 0.02857 0.40838 5.98592
79 5C79 PBU 0.03791 0.40937 6
80 5CQG 55C 0.03081 0.4111 6.13497
81 5HWK BEZ 0.0228 0.41889 6.66667
82 5JGL SAM 0.01738 0.40549 6.92042
83 2EG5 SAH 0.02891 0.40121 6.98925
84 1OFL NGK GCD 0.005566 0.45275 7.27651
85 2YK7 CSF 0.003716 0.42974 7.36196
86 1KYZ SAH 0.01071 0.41213 7.39726
87 4DSU BZI 0.0248 0.41966 7.40741
88 3QPB URA 0.04955 0.40304 7.44681
89 2GMM MAN MAN 0.02387 0.41872 7.53968
90 1Q8O MAN MMA 0.02756 0.41756 7.53968
91 1SQL GUN 0.0366 0.41037 8.21918
92 1O6B ADP 0.03337 0.40858 8.28402
93 3DXY SAM 0.03545 0.40006 8.7156
94 5VYH FOL 0.02887 0.40815 8.74636
95 3IWD M2T 0.02034 0.42486 8.82353
96 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.01741 0.40238 8.84956
97 3RK0 AMP 0.006795 0.43621 8.86076
98 3F4F UMP 0.02427 0.40172 8.98204
99 5N2D 8J8 0.01328 0.40783 9.02778
100 4OBW SAM 0.01223 0.40946 9.33852
101 2QHV OC9 0.03458 0.40776 9.52381
102 1T36 U 0.003413 0.43498 9.68586
103 1UPR 4IP 0.04238 0.41586 9.7561
104 2XYA 7L4 0.03328 0.4053 9.89011
105 2XG5 EC5 0.0002159 0.54718 10.0917
106 2XG5 EC2 0.0002159 0.54718 10.0917
107 5LWY OLA 0.01567 0.4045 10.2804
108 2JE7 XMM 0.04074 0.40781 10.4603
109 1VBO MAN MAN MAN 0.01871 0.42357 10.7383
110 1IK4 PGH 0.01505 0.41887 12.5
111 5JFL NAD 0.00000001563 0.61564 12.6789
112 4NEC SAH 0.02279 0.40632 13.2576
113 4RYV ZEA 0.01416 0.42413 14.1935
114 2P3I MNA 0.04323 0.40303 15.528
115 1HE1 AF3 0.0266 0.41792 15.5556
116 2QQC AG2 0.04834 0.40553 18.8679
117 1UYY BGC BGC 0.01034 0.44014 19.084
118 1U4L H1S 0.01333 0.44946 20.5882
119 1I7M CG 0.01583 0.42164 20.8955
120 1M26 GAL A2G 0.01334 0.41289 22.5564
121 1KQR MNA 0.03228 0.41314 24.581
122 1EZ0 NAP 0.000000003628 0.62794 35.8824
123 4NS3 NAD 0.00000001585 0.67956 36.4008
124 3HAZ NAD 0.0000000000005965 0.77905 40.6953
125 2Y5D NAP 0.0000000002022 0.69653 43.0712
126 5KF6 NAD 0.0000000000005469 0.76386 43.3538
127 4YWV SSN 0.0000002185 0.56083 43.4409
128 4LH0 GLV 0.0000000002443 0.65748 43.5583
129 4OE4 NAD 0.000000001487 0.72669 46.0123
130 5UCD NAP 0.000000000001827 0.78648 47.4836
131 4ZUL UN1 0.00000001645 0.60889 47.6483
132 3VZ3 NAP 0.00000000009405 0.68776 48.14
133 3VZ3 SSN 0.000000004346 0.59928 48.14
134 3EFV NAD 0.0000000001613 0.69302 49.1342
135 2BJK NAD 0.00000000000005873 0.78305 49.8978
Pocket No.: 2; Query (leader) PDB : 2WOX; Ligand: NDP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2wox.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WOX; Ligand: NDP; 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: 2wox.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WOX; 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: 2wox.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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