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Receptor
PDB id Resolution Class Description Source Keywords
2W8Q 2.4 Å EC: 1.2.1.24 THE CRYSTAL STRUCTURE OF HUMAN SSADH IN COMPLEX WITH SSA. HOMO SAPIENS MITOCHONDRION DEHYDROGENASE OXIDOREDUCTASE TRANSIT PEPTIDE DISEASE MUTATION SSA NAD SSADH POLYMORPHISM MITOCHONDRIA
Ref.: REDOX-SWITCH MODULATION OF HUMAN SSADH BY DYNAMIC CATALYTIC LOOP. EMBO J. V. 28 959 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1101;
A:1102;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SIN A:3001;
Valid;
none;
submit data
118.088 C4 H6 O4 C(CC(...
SO4 A:1001;
A:1002;
A:1003;
A:1004;
A:1005;
A:1006;
A:1007;
A:1008;
A:1009;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W8Q 2.4 Å EC: 1.2.1.24 THE CRYSTAL STRUCTURE OF HUMAN SSADH IN COMPLEX WITH SSA. HOMO SAPIENS MITOCHONDRION DEHYDROGENASE OXIDOREDUCTASE TRANSIT PEPTIDE DISEASE MUTATION SSA NAD SSADH POLYMORPHISM MITOCHONDRIA
Ref.: REDOX-SWITCH MODULATION OF HUMAN SSADH BY DYNAMIC CATALYTIC LOOP. EMBO J. V. 28 959 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2W8Q - SIN C4 H6 O4 C(CC(=O)O)....
2 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3JZ4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2W8Q - SIN C4 H6 O4 C(CC(=O)O)....
3 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
4 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
6 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
7 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
8 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
10 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
12 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
13 4I9B - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 4I3X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 5N5S Kd = 31 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 4PZ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 1WNB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 3IWK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 4A0M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 4GNZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 3RHR Kd = 5.7 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
22 3RHJ Kd = 0.0073 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 4GO2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
24 2O2R - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
25 3RHL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 3RHO Kd = 0.26 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 3RHQ Kd = 9.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 2O2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 3JZ4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
33 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
34 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
35 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
38 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 1O02 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
41 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
43 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
44 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 1NZZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 5X5U - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 2W8Q - SIN C4 H6 O4 C(CC(=O)O)....
48 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 1UXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50 1UXR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 1UXQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
52 2IMP - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
53 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
54 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
55 5IUW - IAC C10 H9 N O2 c1ccc2c(c1....
56 5IUV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
57 1O9J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 4I8P - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 3IWJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 1T90 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 6ALJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 6B5G Kd = 0.26 uM CQY C21 H26 N4 O4 S CCOc1ccsc1....
63 6B5H Kd = 1.1 uM CU4 C24 H17 F N4 O3 S CS(=O)(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2w8q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: 75
This union binding pocket(no: 13) in the query (biounit: 2w8q.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5ORG 6DB 1.52091
2 3JQ9 NAP 1.73611
3 5JDI NAP 1.73611
4 4CM9 NAP 1.73611
5 4D9M 0JO 1.75879
6 4B7X NAP 1.78571
7 5VN0 NAI 1.9305
8 5N9T 8QQ 1.96078
9 1TPY 16A 2.09059
10 1M15 ARG 2.2409
11 1M15 ADP 2.2409
12 5KTN 13P 2.30263
13 4LZJ 22H 2.31023
14 6BFN DL1 2.33918
15 2C29 NAP 2.37389
16 9LDB NAD 2.40964
17 9LDT NAD 2.40964
18 1LDM NAD 2.43161
19 3VDB 149 2.6694
20 6G28 AR6 2.7248
21 5J6A P46 2.75
22 3AKK ADP 2.76923
23 5ZEC NAP 2.92398
24 6CEP NAD 2.99401
25 6CEP OXM 2.99401
26 4NG2 OHN 3.26087
27 5Z75 NAD 3.36391
28 3HSS MLA 3.41297
29 3AHQ FAD 3.44086
30 6BYM HC3 3.44828
31 5UC4 83S 3.49076
32 5AYV KPL 3.55987
33 4ZVV NAD 3.61446
34 4ZVV GN0 3.61446
35 3VX3 ADP 4.03226
36 1P72 ADP 4.79042
37 3QWI NAP 4.81482
38 1BGQ RDC 4.92813
39 2RHW C0E 5.30035
40 3WMX NAD 5.30726
41 3NJQ NJQ 5.33881
42 2CDU FAD 5.54415
43 5AVF TAU 5.83658
44 1LC8 33P 6.04396
45 4BJ8 BTN 6.34921
46 5EIB GTP 6.3655
47 3FSM 2NC 6.40394
48 5ZZO FLC 6.46766
49 6EWR PMP 6.55738
50 3KA2 2NC 6.89655
51 2BES RES 6.97674
52 3CKJ CIT 6.99088
53 2A1L PCW 7.40741
54 2HHJ 3PG 7.49064
55 2HHJ DG2 7.49064
56 4WN5 MVC 7.82609
57 2AMT 1AA 8.1761
58 3RMK BML 9.15033
59 1WBI BTN 9.30233
60 1I7Q BEZ 9.84456
61 5LGD PLM 10.0559
62 2C1Q BTN 10.3175
63 2H92 C5P 11.4155
64 3JQG NAP 12.5
65 3NWQ 2NC 13.1313
66 2W2X GSP 14.5946
67 1ZBQ NAD 14.9847
68 4LH0 GLV 31.2115
69 3HAZ NAD 40.2464
70 3SZB I1E 40.8624
71 4ZUL UN1 42.2998
72 4I3V NAD 43.3265
73 6FK3 PPI 44.1478
74 4YWV SSN 44.9462
75 3VZ3 SSN 45.733
Pocket No.: 14; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 2w8q.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: 2
This union binding pocket(no: 15) in the query (biounit: 2w8q.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1GWN GTP 2.92683
2 4QYS PLP SEP 3.90144
Pocket No.: 16; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 2w8q.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 2w8q.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 2W8Q; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 2w8q.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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