Receptor
PDB id Resolution Class Description Source Keywords
5I8T 1.75 Å NON-ENZYME: OTHER STRUCTURE OF MOUSE ACIREDUCTONE DIOXYGENASE WITH NI2+ ION AN ACID IN THE ACTIVE SITE MUS MUSCULUS SUBSTRATE ANALOG D-LACTIC ACID OXIDOREDUCTASE
Ref.: METAL-DEPENDENT FUNCTION OF A MAMMALIAN ACIREDUCTON DIOXYGENASE. BIOCHEMISTRY V. 55 1398 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:203;
 Invalid;
 none;
 submit data
60.095 C3 H8 O CC(C)...
NI A:201;
 Part of Protein;
 none;
 submit data
58.693 Ni [Ni+2...
LAC A:202;
 Valid;
 none;
 submit data
90.078 C3 H6 O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I8T 1.75 Å NON-ENZYME: OTHER STRUCTURE OF MOUSE ACIREDUCTONE DIOXYGENASE WITH NI2+ ION AN ACID IN THE ACTIVE SITE MUS MUSCULUS SUBSTRATE ANALOG D-LACTIC ACID OXIDOREDUCTASE
Ref.: METAL-DEPENDENT FUNCTION OF A MAMMALIAN ACIREDUCTON DIOXYGENASE. BIOCHEMISTRY V. 55 1398 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LAC; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 LAC 1 1
2 2OP 1 1
3 HBS 0.6 0.615385
4 HBR 0.6 0.615385
5 2RH 0.5 0.631579
6 TAR 0.5 0.611111
7 SRT 0.5 0.611111
8 TLA 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 QFH 0.428571 0.631579
13 WTZ 0.428571 0.631579
14 23B 0.428571 0.631579
15 RAT 0.421053 0.611111
16 GAE 0.421053 0.611111
17 LGT 0.421053 0.611111
18 3LR 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I8T; Ligand: LAC; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 5i8t.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A65 TPP 0.002707 0.45176 None
2 3ZW0 FUC 0.003075 0.43269 None
3 3ZW2 GLA NAG GAL FUC 0.005757 0.43114 None
4 3ZW2 NAG GAL FUC 0.01403 0.40749 None
5 3GGU 017 0.03163 0.40699 None
6 3ZW2 GAL FUC 0.01725 0.40081 None
7 2OG7 SIN 0.001473 0.45098 2.7933
8 5C5T AKG 0.001416 0.43616 2.7933
9 3SAO NKN 0.002154 0.40365 3.125
10 1Y0G 8PP 0.009467 0.44938 3.35196
11 4XV1 904 0.008256 0.44308 3.35196
12 4Q0L V14 0.01138 0.42633 3.35196
13 4N14 WR7 0.005492 0.42241 3.35196
14 2QL9 CIT 0.006549 0.41778 3.46821
15 4QYN RTL 0.01859 0.40714 3.7594
16 2XN5 FUN 0.0002376 0.46171 3.91061
17 2XN3 ID8 0.0005515 0.4423 3.91061
18 4M26 AKG 0.004256 0.42624 3.91061
19 3M3E GAL A2G NPO 0.003379 0.43415 4.34783
20 4D52 GIV 0.003683 0.42912 4.46927
21 4D52 GXL 0.004623 0.42288 4.46927
22 4D4U FUC GAL 0.004546 0.42106 4.46927
23 4YLZ LAT NAG GAL 0.00612 0.41921 4.57516
24 5HV0 AKG 0.00101 0.46461 5.02793
25 3PUR 2HG 0.002907 0.43431 5.02793
26 1DFO PLG 0.008159 0.42726 5.02793
27 4CLI 5P8 0.04838 0.41012 5.02793
28 5A3T MMK 0.03622 0.40624 5.02793
29 1GUI BGC BGC BGC BGC BGC BGC 0.007592 0.41083 5.16129
30 5U9J GER 0.004638 0.41311 5.32544
31 1OFZ FUL 0.001325 0.42553 5.58659
32 5E7V M7E 0.03198 0.40796 5.58659
33 1OFZ FUC 0.006395 0.40586 5.58659
34 4QM9 CYS 0.01164 0.40849 5.78035
35 4PSB GA3 0.02508 0.41823 7.09677
36 4JZR 4JR 0.005742 0.40769 7.26257
37 5FWE OGA 0.009565 0.4074 7.26257
38 2Q8C AKG 0.01252 0.40122 7.26257
39 4IJP 1EH 0.02683 0.40067 7.26257
40 2A1X AKG 0.0005446 0.41614 7.82123
41 2OVW CBI 0.008187 0.40924 7.82123
42 4XCB AKG 0.001753 0.44172 8.37989
43 5W0N UPU 0.003317 0.42829 8.37989
44 1GQG DCD 0.01341 0.41954 8.37989
45 1OJK GLC BGC 0.008509 0.41115 8.37989
46 3AVR OGA 0.0001809 0.49297 8.93855
47 3AVS OGA 0.0003863 0.4768 8.93855
48 4P7X YCP 0.000407 0.42253 8.93855
49 4P7X AKG 0.000407 0.42253 8.93855
50 1KGI T4A 0.0191 0.41308 10.2362
51 1OIJ AKG 0.0008361 0.45873 10.6145
52 1M0W ANP 0.01412 0.40734 10.6145
53 1KJ1 MAN 0.003166 0.42609 11.0092
54 1MJJ HAL 0.02066 0.41277 11.1732
55 2FB3 GTP 0.03419 0.40641 11.1732
56 4NPL AKG 0.004171 0.41528 11.7318
57 4CSD MFU 0.002941 0.4217 14.5251
58 2JIG PD2 0.0008961 0.44679 15.6425
59 4OIT BMA 0.003761 0.41343 17.6991
60 4UF0 MMK 0.002029 0.44702 18.9944
61 3KV4 OGA 0.01213 0.4022 28.4916
62 3HQR OGA 0.003139 0.40927 29.4118
63 1BHX ASP PHE GLU GLU ILE 0.003949 0.4106 36.6667
64 2Q8E OGA 0.01397 0.4 37.5
65 2YBP 2HG 0.01127 0.40472 50
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