Receptor
PDB id Resolution Class Description Source Keywords
5J32 1.93 Å EC: 1.1.1.85 ISOPROPYLMALATE DEHYDROGENASE IN COMPLEX WITH ISOPROPYLMALAT ARABIDOPSIS THALIANA DEHYDROGENASE LEUCINE BIOSYNTHESIS GLUCOSINOLATE BIOSYNTHEOXIDOREDUCTASE
Ref.: STRUCTURE AND MECHANISM OF ISOPROPYLMALATE DEHYDROG FROM ARABIDOPSIS THALIANA: INSIGHTS ON LEUCINE AND GLUCOSINOLATE BIOSYNTHESIS. J.BIOL.CHEM. V. 291 13421 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
C:501;
A:503;
C:503;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
IPM C:504;
C:502;
A:502;
A:504;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 8.3 uM
176.167 C7 H12 O5 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5J32 1.93 Å EC: 1.1.1.85 ISOPROPYLMALATE DEHYDROGENASE IN COMPLEX WITH ISOPROPYLMALAT ARABIDOPSIS THALIANA DEHYDROGENASE LEUCINE BIOSYNTHESIS GLUCOSINOLATE BIOSYNTHEOXIDOREDUCTASE
Ref.: STRUCTURE AND MECHANISM OF ISOPROPYLMALATE DEHYDROG FROM ARABIDOPSIS THALIANA: INSIGHTS ON LEUCINE AND GLUCOSINOLATE BIOSYNTHESIS. J.BIOL.CHEM. V. 291 13421 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5J32 Kd = 8.3 uM IPM C7 H12 O5 CC(C)[C@@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5J32 Kd = 8.3 uM IPM C7 H12 O5 CC(C)[C@@H....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Y1P - IPM C7 H12 O5 CC(C)[C@@H....
2 1A05 - IPM C7 H12 O5 CC(C)[C@@H....
3 5J32 Kd = 8.3 uM IPM C7 H12 O5 CC(C)[C@@H....
4 3TY3 - GGG C6 H11 N3 O4 C(C(=O)NCC....
5 2Y42 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 2Y41 - IPM C7 H12 O5 CC(C)[C@@H....
7 1HEX Ki = 614.6 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 5HN6 - IPM C7 H12 O5 CC(C)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPM; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 IPM 1 1
2 TLA 0.47619 0.8
3 LAC 0.47619 0.631579
4 TAR 0.47619 0.8
5 2OP 0.47619 0.631579
6 SRT 0.47619 0.8
7 LFC 0.428571 0.789474
8 GAE 0.416667 0.8
9 LGT 0.416667 0.8
10 RAT 0.416667 0.8
11 DXX 0.409091 0.7
12 3LR 0.4 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5J32; Ligand: IPM; Similar sites found: 75
This union binding pocket(no: 1) in the query (biounit: 5j32.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AIB ERG 0.01582 0.42027 None
2 5JM8 ATP 0.02573 0.40281 1.24069
3 4LSJ LSJ 0.02472 0.40664 1.55039
4 3BQD DAY 0.01528 0.4169 1.56863
5 4P6X HCY 0.02854 0.40039 1.56863
6 5K13 6Q7 0.02491 0.40593 1.62602
7 5L7G 6QE 0.024 0.40768 1.96721
8 2RH1 CAU 0.01124 0.41953 1.98511
9 4Z24 FAD 0.03705 0.41943 1.98511
10 3PXP MYR 0.0259 0.40259 2.39726
11 2C43 COA 0.02986 0.40347 2.47678
12 3NTD COA 0.03242 0.41459 2.48139
13 3NTA COA 0.03419 0.41339 2.48139
14 5LGA 6VH 0.008609 0.44649 2.66667
15 5E7V M7E 0.009255 0.43791 2.66667
16 5A8E XTK 0.006531 0.43979 2.85714
17 1FBY REA 0.01224 0.42575 2.92887
18 4ZW9 BGC 0.004993 0.4373 2.97767
19 4ZW9 GLC 0.004993 0.4373 2.97767
20 3GKJ HC3 0.01796 0.4119 3.01724
21 4POJ 2VP 0.007108 0.43754 3.0303
22 4M8E 29V 0.006877 0.43673 3.0303
23 1SR7 MOF 0.01215 0.43476 3.0888
24 4OAR 2S0 0.01198 0.42028 3.10078
25 4C2V YJA 0.03439 0.40814 3.50877
26 2QZT PLM 0.02203 0.41709 3.6036
27 1O6U PLM 0.01648 0.40549 3.72208
28 1OLM VTQ 0.03208 0.404 3.72208
29 1NHZ 486 0.02089 0.40807 3.92857
30 2HW2 RFP 0.006867 0.43605 4.1958
31 1YUC EPH 0.02695 0.41379 4.31373
32 3Q8G PEE 0.0325 0.42821 4.375
33 3GN8 DEX 0.01785 0.41166 4.41767
34 2YFT DQR 0.01719 0.40697 4.4665
35 2A3I C0R 0.02256 0.40796 4.74308
36 2Q1H AS4 0.01571 0.41318 4.8
37 2D5Z L35 0.03036 0.44373 4.96454
38 1DB1 VDX 0.007671 0.4471 5.01931
39 4OMJ 2TX 0.03016 0.41413 5.39568
40 4IAE 1DX 0.03364 0.41444 5.82011
41 5CXI 5TW 0.005972 0.43074 5.91133
42 1G2N EPH 0.001698 0.4706 6.06061
43 2R40 EPH 0.002641 0.46628 6.08365
44 4XCL AGS 0.02639 0.40347 6.17761
45 1DMH LIO 0.03646 0.41788 6.43087
46 1W2Y DUN 0.01502 0.41759 6.45161
47 1ITW ICT 0.0002032 0.48743 6.69975
48 3FAL LO2 0.03322 0.40904 6.76692
49 3UMV FAD 0.04136 0.402 6.94789
50 4RW3 PLM 0.000612 0.44653 6.95364
51 3DCT 064 0.03737 0.40087 7.23404
52 3KMR EQN 0.006968 0.43144 7.5188
53 3FEI CTM 0.02524 0.40952 7.86517
54 3KFC 61X 0.01037 0.43912 7.90514
55 1FM9 9CR 0.003041 0.45188 8.08823
56 3H0A 9RA 0.00683 0.4318 8.08823
57 1XVB BHL 0.02794 0.42176 8.23529
58 1XAP TTB 0.01075 0.42329 8.2397
59 2BJ4 OHT 0.02915 0.40002 8.33333
60 2LBD REA 0.01596 0.42043 8.98876
61 1LRI CLR 0.01457 0.41921 9.18367
62 3IX8 TX3 0.03703 0.40042 9.24856
63 5N7O 69Y 0.02339 0.40238 9.50226
64 2BP1 FLC 0.001031 0.41527 10.2778
65 2UXR ICT 0.000004771 0.57142 10.9453
66 1MV8 NAD 0.01164 0.43017 11.1663
67 3WCA FPS 0.04571 0.40239 12.6027
68 1VR0 3SL 0.01594 0.40093 12.9555
69 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.03391 0.41077 16.4912
70 5CSD ACD 0.004782 0.46193 17.6101
71 2D4V FLC 0.000000006373 0.71992 42.928
72 1GRO ICT 0.03739 0.44692 42.928
73 1XKD ICT 0.000000003836 0.73101 43.1762
74 1HQS CIT 0.0000003215 0.60323 43.6725
75 3FLK OXL 0.000001018 0.50883 46.1538
Pocket No.: 2; Query (leader) PDB : 5J32; Ligand: IPM; 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: 5j32.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5J32; Ligand: IPM; 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: 5j32.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5J32; Ligand: IPM; Similar sites found: 13
This union binding pocket(no: 4) in the query (biounit: 5j32.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HU5 GLY PHE 0.01835 0.40376 2.48139
2 2VL8 UDP 0.01523 0.41569 2.72953
3 5NTW 98N 0.0319 0.41262 3.50195
4 4ZOM 4Q3 0.007508 0.4528 4
5 4QOM PYG 0.02176 0.40654 4.4665
6 3VRV YSD 0.003734 0.47786 4.79705
7 3F3E LEU 0.04965 0.40602 5.21092
8 5A65 TPP 0.02919 0.40013 5.52995
9 2ZCQ B65 0.04821 0.41181 6.48464
10 3KMZ EQO 0.02921 0.40924 7.5188
11 4B5W PYR 0.03921 0.40941 7.8125
12 4DM8 REA 0.01247 0.42344 8.2397
13 2WSB NAD 0.04906 0.4092 11.0236
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