Receptor
PDB id Resolution Class Description Source Keywords
1A05 2 Å EC: 1.1.1.85 CRYSTAL STRUCTURE OF THE COMPLEX OF 3-ISOPROPYLMALATE DEHYDROGENASE FROM THIOBACILLUS FERROOXIDANS WITH 3- I SOPROPYLMALATE ACIDITHIOBACILLUS FERROOXIDANS OXIDOREDUCTASE DECARBOXYLATING DEHYDROGENASE LEUCINE BIOSYNTHESIS
Ref.: STRUCTURE OF 3-ISOPROPYLMALATE DEHYDROGENASE IN COMPLEX WITH 3-ISOPROPYLMALATE AT 2.0 A RESOLUTION: THE ROLE OF GLU88 IN THE UNIQUE SUBSTRATE-RECOGNITION MECHANISM. STRUCTURE V. 6 971 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPM A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
176.167 C7 H12 O5 CC(C)...
MG A:501;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A05 2 Å EC: 1.1.1.85 CRYSTAL STRUCTURE OF THE COMPLEX OF 3-ISOPROPYLMALATE DEHYDROGENASE FROM THIOBACILLUS FERROOXIDANS WITH 3- I SOPROPYLMALATE ACIDITHIOBACILLUS FERROOXIDANS OXIDOREDUCTASE DECARBOXYLATING DEHYDROGENASE LEUCINE BIOSYNTHESIS
Ref.: STRUCTURE OF 3-ISOPROPYLMALATE DEHYDROGENASE IN COMPLEX WITH 3-ISOPROPYLMALATE AT 2.0 A RESOLUTION: THE ROLE OF GLU88 IN THE UNIQUE SUBSTRATE-RECOGNITION MECHANISM. STRUCTURE V. 6 971 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1A05 - 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 1A05 - 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 : 1A05; Ligand: IPM; Similar sites found: 106
This union binding pocket(no: 1) in the query (biounit: 1a05.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G2N EPH 0.02393 0.40922 1.51515
2 4BKJ STI 0.03045 0.40506 1.5873
3 4KWD JF2 0.01858 0.41671 1.59236
4 1ZDU P3A 0.02994 0.40757 1.63265
5 4ZW9 GLC 0.006447 0.43155 1.95531
6 4ZW9 BGC 0.006447 0.43155 1.95531
7 5L92 C0R 0.03566 0.40848 1.95531
8 5KLP IHP 0.00604 0.42388 2.04678
9 1ZDT PEF 0.01963 0.41977 2.07469
10 1HG4 LPP 0.02881 0.40877 2.15054
11 3V1V GST 0.02578 0.4001 2.23464
12 5L7G 6QE 0.01746 0.41449 2.29508
13 3PXP MYR 0.01224 0.41876 2.39726
14 3KMZ EQO 0.03088 0.40769 2.63158
15 5W2I I3P 0.03724 0.40051 2.72374
16 5W2I ADP 0.03724 0.40051 2.72374
17 4U82 FPS 0.02379 0.40564 2.73438
18 2D5Z L35 0.04608 0.43283 2.73973
19 3KFC 61X 0.04579 0.40476 2.7668
20 4V24 GYR 0.02917 0.40636 2.7933
21 5K13 6Q7 0.018 0.41411 2.84553
22 3FAL REA 0.01775 0.40455 2.89256
23 4RW3 PLM 0.0001794 0.50046 2.98013
24 4RW3 TDA 0.004675 0.436 2.98013
25 4M8E 29V 0.003666 0.45073 3.0303
26 4POJ 2VP 0.004355 0.44832 3.0303
27 1DB1 VDX 0.007922 0.44579 3.0888
28 4C2V YJA 0.04069 0.40373 3.15789
29 1DMH LIO 0.02703 0.4251 3.21543
30 1FP1 HCC 0.02587 0.40222 3.35196
31 1YYE 196 0.01642 0.40561 3.35821
32 5CXI 5TW 0.0032 0.44519 3.44828
33 5N7O 69Y 0.01715 0.40991 3.63128
34 2E2R 2OH 0.0415 0.40768 3.68852
35 4J24 EST 0.01757 0.40161 3.75
36 4NKW PLO 0.02028 0.4028 3.91061
37 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.04744 0.40223 4.0404
38 4XCL AGS 0.02977 0.40099 4.2471
39 2WCJ M21 0.004584 0.44671 4.25532
40 1JGS SAL 0.004633 0.41086 4.34783
41 3Q8G PEE 0.02745 0.43269 4.375
42 5LGA 6VH 0.009434 0.44414 4.66667
43 3KDU NKS 0.03137 0.42679 5.05415
44 5HZ9 5M8 0.02543 0.41379 5.18518
45 3FEI CTM 0.02557 0.40893 5.24345
46 5IXK 6EW 0.01237 0.42101 5.26316
47 3V49 PK0 0.02557 0.40917 5.26316
48 4NG2 OHN 0.01613 0.4201 5.30973
49 2AX9 BHM 0.02262 0.42867 5.46875
50 4KCF AKM 0.03289 0.40233 5.58659
51 5A8E XTK 0.005172 0.44549 5.71429
52 2Q1H AS4 0.009664 0.42411 6
53 5GUE GGS 0.02051 0.40886 6.0423
54 2QZT PLM 0.02417 0.41468 6.30631
55 1MV8 NAD 0.02112 0.4156 6.42458
56 5DX3 EST 0.01142 0.41176 6.51341
57 5DXE EST 0.01552 0.40688 6.51341
58 5DXG EST 0.01733 0.40212 6.51341
59 2QZO KN1 0.008234 0.42582 6.58915
60 5HYR EST 0.01333 0.41041 6.58915
61 2QA8 GEN 0.01662 0.40518 6.58915
62 1FM9 9CR 0.0009825 0.4775 6.61765
63 3H0A 9RA 0.002689 0.45282 6.61765
64 4MGB XDH 0.02115 0.40312 6.66667
65 4MG7 27H 0.02339 0.40054 6.66667
66 4GYW UDP 0.04612 0.40357 6.70391
67 5BNW 12V 0.04866 0.40217 6.70391
68 5AAV GW5 0.04219 0.42295 6.74603
69 3UUD EST 0.01728 0.40437 6.77291
70 5G5W R8C 0.01115 0.43166 6.78571
71 1NHZ 486 0.01238 0.42336 6.78571
72 1M13 HYF 0.04873 0.40205 6.96203
73 5DEP UD1 0.04131 0.40535 6.97674
74 2BJ4 OHT 0.01297 0.41845 7.14286
75 5VLC HSO 0.008905 0.4107 7.26257
76 4LSJ LSJ 0.01668 0.41578 7.36434
77 3BQD DAY 0.01259 0.42028 7.45098
78 4P6X HCY 0.01569 0.41548 7.45098
79 2A3I C0R 0.0218 0.40829 7.50988
80 1SR7 MOF 0.00347 0.46493 7.72201
81 4OAR 2S0 0.01789 0.41148 7.75194
82 3GKJ HC3 0.02358 0.40611 7.75862
83 5NTW 98N 0.04036 0.40652 8.17121
84 1H0A I3P 0.01099 0.40583 8.22785
85 2HW2 RFP 0.005449 0.442 9.09091
86 2IYA ZIO 0.0252 0.41307 9.21788
87 1YMT DR9 0.005823 0.44779 9.34959
88 4DM8 REA 0.009915 0.42708 9.3633
89 2HU5 GLY PHE 0.0151 0.40851 9.49721
90 2LBD REA 0.01194 0.42724 9.73783
91 1ITW ICT 0.000257 0.48125 10.0559
92 5CSD ACD 0.003321 0.47092 10.0629
93 1FCZ 156 0.005249 0.44512 11.0638
94 2RH1 CAU 0.0247 0.40124 12.5698
95 2UXR ICT 0.000000627 0.59085 12.8492
96 4XB2 HSE 0.04961 0.40152 13.6872
97 2QO4 CHD 0.01464 0.42693 14.2857
98 1LTH NAD 0.01482 0.42716 20.0627
99 2QFY AKG 0.00006536 0.48277 26.5363
100 1GRO ICT 0.0001017 0.56737 42.7374
101 2D4V FLC 0.000000002099 0.74312 46.0894
102 1HQS CIT 0.000001083 0.57933 46.3687
103 1XKD ICT 0.000000006787 0.71842 46.648
104 3FLK OXL 0.0000006681 0.51571 47.7654
105 5GRF CIT 0.0000002586 0.63462 49.5575
106 5GRF ADP 0.000007447 0.60205 49.5575
Pocket No.: 2; Query (leader) PDB : 1A05; 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: 1a05.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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