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Receptor
PDB id Resolution Class Description Source Keywords
4ZUL 1.76 Å EC: 1.2.1.31 STRUCTURE ALDH7A1 COMPLEXED WITH ALPHA-AMINOADIPATE HOMO SAPIENS ALDEHYDE DEHYDROGENASE NAD OXIDOREDUCTASE LYSINE CATABOLI
Ref.: STRUCTURAL BASIS OF SUBSTRATE RECOGNITION BY ALDEHY DEHYDROGENASE 7A1. BIOCHEMISTRY V. 54 5513 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UN1 H:603;
A:602;
B:602;
F:602;
C:602;
D:602;
G:602;
E:602;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
161.156 C6 H11 N O4 C(C[C...
PG4 H:601;
E:601;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
PGE G:601;
C:601;
H:602;
F:601;
D:601;
A:601;
B:601;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZUL 1.76 Å EC: 1.2.1.31 STRUCTURE ALDH7A1 COMPLEXED WITH ALPHA-AMINOADIPATE HOMO SAPIENS ALDEHYDE DEHYDROGENASE NAD OXIDOREDUCTASE LYSINE CATABOLI
Ref.: STRUCTURAL BASIS OF SUBSTRATE RECOGNITION BY ALDEHY DEHYDROGENASE 7A1. BIOCHEMISTRY V. 54 5513 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZUL - UN1 C6 H11 N O4 C(C[C@@H](....
2 4ZUK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4X0T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4ZVY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% 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 4ZUL - UN1 C6 H11 N O4 C(C[C@@H](....
2 4ZUK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4X0T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4ZVY - NAD C21 H27 N7 O14 P2 c1cc(c[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 4ZUL - UN1 C6 H11 N O4 C(C[C@@H](....
2 4ZUK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4X0T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4ZVY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UN1; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 UN1 1 1
2 11C 1 1
3 NPI 0.677419 0.961538
4 API 0.607143 0.923077
5 26P 0.606061 0.892857
6 2NP 0.571429 0.75
7 GLU 0.566667 0.96
8 DGL 0.566667 0.96
9 GGL 0.566667 0.96
10 ORN 0.548387 0.724138
11 NLE 0.53125 0.724138
12 DLY 0.515152 0.7
13 DHH 0.5 0.888889
14 LYS 0.5 0.677419
15 2JJ 0.485714 0.675676
16 5OY 0.485714 0.675676
17 ONH 0.485714 0.638889
18 6CL 0.472222 0.888889
19 DGN 0.46875 0.793103
20 GLN 0.46875 0.793103
21 DAB 0.466667 0.645161
22 HSE 0.466667 0.733333
23 CIR 0.459459 0.638889
24 ABH 0.459459 0.6
25 CBH 0.452381 0.806452
26 HCS 0.451613 0.689655
27 NVA 0.451613 0.714286
28 KKA 0.444444 0.714286
29 SHR 0.444444 0.806452
30 ONL 0.441176 0.793103
31 HCG 0.44 0.657895
32 ASP 0.433333 0.814815
33 DAS 0.433333 0.814815
34 MET 0.428571 0.606061
35 MED 0.428571 0.606061
36 ALY 0.414634 0.638889
37 DSN 0.413793 0.633333
38 PML 0.413793 0.62963
39 DBB 0.413793 0.666667
40 SER 0.413793 0.633333
41 ABA 0.413793 0.666667
42 HGA 0.405405 0.648649
43 EXY 0.404762 0.657143
44 3O3 0.404762 0.757576
45 ABU 0.4 0.678571
46 CYS 0.4 0.62069
47 DCY 0.4 0.62069
48 C2N 0.4 0.642857
49 REZ 0.4 0.757576
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found with APoc: 165
This union binding pocket(no: 1) in the query (biounit: 4zul.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z4T C5P 1.36452
2 4A59 AMP 1.55945
3 4WCX MET 1.66667
4 6GNF ADP 1.75439
5 3HDY GDU 1.76322
6 3HDY FDA 1.76322
7 3HDY FAD 1.76322
8 4R84 CSF 1.78926
9 3QSB 743 1.91257
10 4M00 SUC 1.94932
11 5MRH Q9Z 1.94932
12 1AX2 NDG GAL 2.09205
13 3NZ1 3NY 2.29885
14 5KJW 53C 2.34192
15 6GSG RCO 2.34987
16 5EXK MET 2.41692
17 4FFG 0U8 2.43902
18 1HXD BTN 2.49221
19 3UN3 G16 2.50627
20 3LJU IP9 2.59067
21 3HQP OXL 2.60521
22 4RPL FAD 2.75689
23 4RPL 3UC 2.75689
24 1KAE NAD 2.76498
25 1K0E TRP 2.86976
26 2IVD ACJ 3.13808
27 2RDE C2E 3.18725
28 1H3F TYE 3.24074
29 5AHO TLA 3.27381
30 3FXU TSU 3.27869
31 1IK4 PGH 3.28947
32 6M7X JD7 3.30579
33 6CS8 F9Y 3.63036
34 2VT3 ATP 3.72093
35 1OFL NGK GCD 3.7422
36 5LJW ANP 3.7464
37 1TVP CBI 3.75427
38 4HZ0 1AV 3.75587
39 4JZ8 CIT 3.78549
40 3OKP GDD 3.80711
41 4C2C ALA ALA ALA 3.81166
42 2NU8 COA 3.86598
43 1Q8A HCS 3.89864
44 6FA4 D1W 4.04624
45 3BOF HCS 4.09357
46 1QH8 HCA 4.1841
47 2X1E X1E 4.20168
48 2YN4 39J 4.23729
49 5MWE TCE 4.28571
50 1RYD GLC 4.39277
51 1FDJ 13P 4.40771
52 4URN NOV 4.44444
53 1RZU ADP 4.53608
54 1F9V ADP 4.61095
55 2O1C PPV 4.66667
56 3U7Q HCA 4.87805
57 1UPR 4IP 4.87805
58 5OM2 DXT 4.87805
59 4BHL ARG 5.05618
60 3EJ0 11X 5.10204
61 6GNO XDI 5.18518
62 3TY3 GGG 5.19126
63 4URF 1PS 5.24194
64 3AJ6 NGA 5.24476
65 5E5U MLI 5.30303
66 4XMF HSM 5.43478
67 5KOH HCA 5.47945
68 5A96 GTP 5.62249
69 2ZWI C5P 5.63003
70 5ZRR 9J3 5.66038
71 5DYO FLU 5.66038
72 4XFR CIT 5.8548
73 1LSH PLD 5.95611
74 3EFS BTN 6.00858
75 5YJS SAL 6.15385
76 4M3P HCS 6.15764
77 1KYQ NAD 6.20438
78 3KYF 5GP 5GP 6.49351
79 2DUR MAN MAN 6.71937
80 4DVR 0LY 6.84932
81 1UYY BGC BGC 6.87023
82 5HWV MBN 6.92308
83 1DL7 NCH 7.14286
84 2VNO GAL GAL FUC 7.22222
85 5Y4R C2E 7.58621
86 2YGM GLA NAG GAL FUC 7.62712
87 1KNM LAT 7.69231
88 4COQ SAN 7.69231
89 2FKA BEF 7.75194
90 3FGZ BEF 7.8125
91 1V6A TRE 7.83133
92 2POC UD1 7.90191
93 1RL4 BL5 7.97872
94 4GLW NMN 8.19672
95 1I1Q TRP 8.33333
96 5G48 1FL 9.09091
97 4WES HCA 9.16179
98 3RZ3 U94 9.28962
99 5Y02 HBX 9.34579
100 1L5Y BEF 9.67742
101 4HY1 19X 9.74359
102 5F7J ADE 10
103 4G7A AZM 10.0806
104 4G05 JZ3 10.0946
105 1I7M CG 10.4478
106 3DZ6 M8E 10.4478
107 3G5N PB2 10.5042
108 2HK9 SKM 10.9091
109 3OQJ 3CX 11.6732
110 6CI9 F3V 11.9691
111 6CWH 6LA 13.1868
112 3IWD M2T 13.2353
113 1I8T FAD 13.8965
114 2XG5 EC2 14.2202
115 2XG5 EC5 14.2202
116 3CF6 SP1 14.9701
117 5JFL NAD 15.3996
118 5E58 CPZ 15.3996
119 4BAE RWX 19.5122
120 5TVF CGQ 19.6923
121 2Y5D NAP 27.9026
122 1EZ0 NAP 30.3922
123 5UCD NAP 32.1663
124 3SZB I1E 32.6226
125 5KF6 NAD 33.9181
126 4NS3 NAD 35.4776
127 3HAZ NAD 36.6472
128 5DBV COA 38.2022
129 4LH0 GLV 38.4016
130 4OE4 NAD 39.5712
131 4I8P NAD 40.9615
132 3EFV NAD 41.342
133 5N5S NAP 41.9417
134 2W8Q SIN 42.2998
135 2BJK NAD 42.4419
136 4YWV SSN 42.7957
137 6MVU K4V 43.0799
138 4I3V NAD 43.4426
139 1O9J NAD 43.513
140 5L13 6ZE 43.6647
141 3IWJ NAD 43.7376
142 1T90 NAD 44.0329
143 5X5U NAD 44.1584
144 4I9B NAD 44.4874
145 4I9B 1KA 44.4874
146 4PXL NAD 44.6394
147 3IWK NAD 44.7316
148 5IUW IAC 44.8692
149 5IUW NAD 44.8692
150 6FK3 PPI 45.0292
151 3VZ3 SSN 45.0766
152 3VZ3 NAP 45.0766
153 5L2M 6ZY 45.1098
154 3RHJ NAP 45.4191
155 4PZ2 NAD 45.4191
156 4A0M NAD 45.5645
157 2IMP NAI 46.5553
158 2IMP LAC 46.5553
159 6B5G CQY 46.6531
160 6B5G NAD 46.6531
161 1KY8 NAP 46.7066
162 2QE0 NAP 47.3684
163 2WOX NDP 47.6483
164 2WME NAP 47.9592
165 3JZ4 NAP 49.2724
Pocket No.: 2; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found with APoc: 68
This union binding pocket(no: 2) in the query (biounit: 4zul.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1V8B ADN 1.25261
2 4HA6 FAD 1.37795
3 2ZBA ZBA 1.52505
4 5WS9 AMP 1.89474
5 2PI8 NAG NAG NAG NAG NAG NAG 2.02899
6 5U6C 7YS 2.22222
7 1GA8 DEL 2.2508
8 1GA8 UPF 2.2508
9 4QYS PLP SEP 2.26244
10 2P53 NNG 2.35602
11 5GSN FAD 2.42826
12 4B98 PXG 2.45536
13 1M32 PLP 2.45902
14 4JP3 CIT 2.51046
15 5O7E 9NB 2.79898
16 2JB2 PHE 2.86299
17 2JB2 FAD 2.86299
18 5X30 4LM 3.26633
19 5X30 7XF 3.26633
20 1YQD NAP 3.31384
21 5VKT NAP 3.31492
22 1WLE SRP 3.39321
23 5EPO TUD 3.43511
24 5W10 CMP 3.58974
25 6BT6 3GK 3.80228
26 4DDS 0J7 3.80228
27 4EUE NAI 3.82775
28 1EU8 TRE 3.91198
29 5XVH TLA 3.92157
30 4IX4 ADP 4
31 4R74 F6P 4.04984
32 2WM4 VGJ 4.13793
33 5K52 OCD 4.15094
34 1FWY UD1 4.22961
35 5NB7 8NQ 4.34783
36 2OGA PGU 4.51128
37 5Z4T BMA BMA 4.53074
38 5K8B PDG 4.71464
39 1P31 EPU 4.84211
40 1P3D UMA 4.84211
41 6EWR PMP 4.91803
42 1LLU NAD 4.97076
43 5I60 67W 5.69106
44 4M7V RAR 5.71429
45 2ED4 FAD 6.71141
46 2XD9 XD9 6.82261
47 1QPB PYM 6.82261
48 1QPB TPP 6.82261
49 5DEQ ARA 7.01754
50 3VIU ADP 7.01754
51 4P5E N6P 7.23684
52 1NC2 DOE 7.23982
53 4LZJ 22H 7.59076
54 3KDN CAP 8.33333
55 5U5G 7VD 8.47458
56 2ZCQ B65 8.87372
57 1NVM NAD 9.27536
58 3NJ4 AFX 9.42529
59 2D0V PQQ 9.72222
60 3ZRR PXG 10.1562
61 2CJF RP4 10.1911
62 4JEM C5P 10.5882
63 2QTR NXX 11.1111
64 4A8H PUW 11.5493
65 2W2X GSP 12.0968
66 1XG4 ICT 13.5593
67 2ISJ FMN 14.7826
68 5K2M ADP 32.0755
Pocket No.: 3; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 4zul.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1OAA OAA 1.9305
2 6F3M ADN 1.95652
3 1JQD SAH 2.05479
4 5TCI 79V 2.19512
5 5ZZ6 NAD 2.88462
6 1XI9 PLP 2.95567
7 2PO3 T4K 3.06604
8 5OKU 0L1 3.29341
9 1SNN 5RP 3.52423
10 4BA5 PXG 3.7037
11 3FD5 AP2 4.31472
12 1GAR U89 4.71698
13 2C5A NAD 4.74934
14 2C5A GDC 4.74934
15 3QO8 SSA 4.94845
16 3ZLR X0B 5.06329
17 1NC4 DOF 7.23982
Pocket No.: 4; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found with APoc: 21
This union binding pocket(no: 4) in the query (biounit: 4zul.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3BJE URA 1.43266
2 2IU8 PLM 1.60428
3 3ZJX BOG 1.7301
4 4WOE ADP 1.94932
5 2GVC MMZ 2.46085
6 4Q86 AMP 2.53411
7 4OUJ LBT 2.60586
8 3KYG 5GP 5GP 3.52423
9 5F7U GLC GLC 3.7037
10 1Y4Z PCI 4
11 4GN8 ASO 4.34783
12 5L2R MLA 4.48343
13 2H7C SIA 5.06823
14 1LK7 DER 5.24017
15 4RF7 ARG 5.26316
16 3K56 IS3 6.01504
17 1C5C TK4 6.97674
18 5CGE 51F 7.58123
19 4LO2 GAL BGC 9.45946
20 3TTZ 07N 11.1111
21 4P8O 883 11.7647
Pocket No.: 5; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found with APoc: 73
This union binding pocket(no: 5) in the query (biounit: 4zul.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 1UP7 NAD 1.43885
3 4MAF ADX 1.73267
4 5EE7 5MV 1.99115
5 2AOT SAH 2.05479
6 2FN1 PYR 2.0595
7 3V1Y NAD 2.07715
8 5D4V SAH 2.23881
9 2HIM ASP 2.51397
10 2HIM ASN 2.51397
11 3DM0 GLC GLC 2.53411
12 5F8F SFG 2.53411
13 1C3X 8IG 2.63158
14 3UDG TMP 2.65781
15 1CT9 AMP 2.72904
16 6BQK Z1E 2.73973
17 3NIP 16D 2.76074
18 1YFS ALA 2.7957
19 3QPB URA 2.83688
20 1I36 NAP 3.0303
21 3CIF NAD 3.06407
22 2G7C GLA GAL NAG 3.13725
23 1W8S FBP 3.42205
24 2YKX AKG 3.44086
25 3ZW2 NAG GAL FUC 3.44828
26 4XCL AGS 3.4749
27 1W55 C 3.50404
28 4D3F NAP 3.54839
29 1VMK GUN 3.61011
30 1NXJ TLA 3.82514
31 1HYH NAD 3.8835
32 4FE2 AIR 3.92157
33 4FK7 P34 3.93013
34 1VBO MAN MAN MAN 4.02685
35 1WDK NAD 4.10256
36 5IFK HPA 4.16667
37 1ZQ9 SAM 4.21053
38 3RK0 AMP 4.21941
39 1C1X HFA 4.22535
40 1IXE CIT 4.24403
41 6AA8 NAD 4.30464
42 5FUI APY 4.54545
43 4RP9 ASC 4.73118
44 5KAX RHQ 4.81928
45 2R0D 4IP 4.89914
46 2GQS C2R 5.06329
47 1Z0N BCD 5.20833
48 4URS C2E 5.31915
49 3GU3 SAH 5.45809
50 5JE8 NAD 5.62914
51 5AEW BNL 5.85106
52 6DWI HD4 6.17284
53 1T36 U 6.80628
54 4Z0H NAD 7.18563
55 2HJ4 PNZ 7.20222
56 4GKY MAN 7.27969
57 1G2O IMH 7.46269
58 2DT5 NAD 7.58294
59 3SUD SUE 7.88177
60 4B4Q A2G GAL NAG FUC GAL GLC 8.60927
61 1P72 THM 8.68263
62 2GAG FOA 10.101
63 2DHC DCE 10.6452
64 4RT1 C2E 10.7143
65 4XZ3 COA 11.7391
66 1O8B ABF 12.3288
67 5AOG IAC 12.7036
68 1U29 I3P 13.1783
69 2GMP NAG MAN 13.8889
70 2XCM ADP 16.3043
71 2A40 ATP 16.8
72 1HPG BOC ALA ALA PRO GLU 17.1123
73 2P0D I3P 25.5814
Pocket No.: 6; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found with APoc: 42
This union binding pocket(no: 6) in the query (biounit: 4zul.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 2EG5 SAH 1.88172
2 3R7F CP 1.97368
3 4I9A NCN 2.08333
4 3OZG SSI 2.4
5 5OD2 GLC 2.40175
6 4MJ0 SIA SIA 2.90909
7 2CE7 ADP 2.94118
8 1VL1 CIT 3.01724
9 2WG9 OCA 3.07692
10 3G1Z AMP 3.37423
11 3H9E NAD 3.46821
12 1VAY AZA 3.48432
13 2VAR AMP 3.51438
14 1VHW ADN 3.55731
15 2I5F 5IP 3.66972
16 1VBO MAN 4.02685
17 5GP0 GPP 4.02685
18 4R8L ASP 4.15584
19 3WLV AZA 4.16667
20 1R0X ATP 4.1958
21 1U4J MAN 4.23729
22 1Y8O ADP 4.53461
23 4GGL CJC 4.65116
24 1SQL GUN 4.79452
25 3A16 PXO 4.82574
26 2R09 4IP 4.89914
27 4BG4 ARG 5.05618
28 6CGZ HL6 5.31915
29 5Y8L HUI 5.42373
30 5Y8L NAD 5.42373
31 3SUC ATP 5.45809
32 6FLZ MMA 5.55556
33 4IO2 GLU 6.04839
34 1UPF URF 6.25
35 2PV7 NAD 6.37584
36 1WNG SAH 7.16981
37 3JQQ A2P 7.91139
38 1GAD NAD 8.18182
39 4JLS 3ZE 9.21053
40 4P6C RES 11.3445
41 1JQY A32 12.6214
42 5GZZ JAA 14.2202
Pocket No.: 7; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found with APoc: 21
This union binding pocket(no: 7) in the query (biounit: 4zul.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2VN9 GVD 1.99336
2 2IYF UDP 2.16867
3 4XWM CBI 3.7037
4 2Z49 AMG 3.7037
5 5OC1 ANN 3.89864
6 4PTN GXV 4.08163
7 2D3Y DU 4.10959
8 1UQX MMA 4.42478
9 1BGV GLU 4.67706
10 2GEK GDP 4.67836
11 5ZZO FLC 4.97512
12 2JE7 XMM 5.02092
13 3ESS 18N 5.65217
14 5D63 FUC GAL GLA 6.14334
15 1WK9 TSB 6.16438
16 4CP8 MLI 6.57084
17 4X7G NAP 7.17131
18 5YRV 5AD 8.0292
19 2O1O RIS 10.5978
20 1SQK ADP 16.7109
21 3WUR O4B 16.9591
Pocket No.: 8; Query (leader) PDB : 4ZUL; Ligand: UN1; Similar sites found with APoc: 16
This union binding pocket(no: 8) in the query (biounit: 4zul.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5WP4 PC 1.222
2 3WCS MAN NAG 2.3622
3 3CB2 GDP 3.36842
4 4ZJS 4P0 3.91304
5 5W75 SUC 4.08163
6 1JT2 FER 4.10448
7 5F6U 5VK 5.73248
8 6DZN AE3 6.63717
9 4G9N NGA 6.99301
10 4ZFL 4NK 7.26496
11 5LKC FUC GLA A2G 7.79221
12 5YSI NCA 8.55263
13 5TVA AMP 10.4167
14 1CER NAD 12.3867
15 1FHX 4IP 13.1783
16 1WNB BTL 43.2323
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