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 2 families.
1 1A05 - IPM C7 H12 O5 CC(C)C(C(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1A05 - IPM C7 H12 O5 CC(C)C(C(C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3TY3 - GGG C6 H11 N3 O4 C(C(=O)NCC....
2 2Y41 - IPM C7 H12 O5 CC(C)C(C(C....
3 2Y42 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1HEX Ki = 614.6 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1A05 - IPM C7 H12 O5 CC(C)C(C(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPM; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 IPM 1 1
2 TAR 0.47619 0.8
3 LAC 0.47619 0.631579
4 2OP 0.47619 0.631579
5 SRT 0.47619 0.8
6 TLA 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)
1 2D4V FLC 0.000000002099 0.74312
2 1XKD ICT 0.000000006787 0.71842
3 2D4V FLC 0.000000007339 0.7115
4 2UXR ICT 0.000000627 0.59085
5 1HQS CIT 0.000001083 0.57933
6 1GRO ICT 0.0001017 0.56737
7 3FLK OXL 0.0000006681 0.51571
8 3FLK OXL 0.0000007682 0.51353
9 1ITW ICT 0.0001543 0.49034
10 1ITW ICT 0.0001601 0.48798
11 1ITW ICT 0.0002277 0.48381
12 2QFY AKG 0.00006536 0.48277
13 1ITW ICT 0.000257 0.48125
14 1FM9 9CR 0.0009825 0.4775
15 1SR7 MOF 0.00347 0.46493
16 3H0A 9RA 0.002689 0.45282
17 4POJ 2VP 0.004355 0.44832
18 1YMT DR9 0.005823 0.44779
19 2WCJ M21 0.004584 0.44671
20 1DB1 VDX 0.007922 0.44579
21 1FCZ 156 0.005249 0.44512
22 1FCY 564 0.005931 0.44414
23 2HW2 RFP 0.005449 0.442
24 2D5Z L35 0.03591 0.43283
25 3Q8G PEE 0.02745 0.43269
26 1T7M DHT 0.007443 0.43031
27 1T74 DHT 0.006901 0.43021
28 2AX9 BHM 0.02262 0.42867
29 1T7F DHT 0.00799 0.42862
30 3PLZ 470 0.01718 0.4283
31 1LTH NAD 0.01482 0.42716
32 4DM8 REA 0.009915 0.42708
33 2QO4 CHD 0.01464 0.42693
34 1T79 DHT 0.007928 0.4269
35 2QZO KN1 0.008234 0.42582
36 1T65 DHT 0.008585 0.42511
37 1DMH LIO 0.02703 0.4251
38 2Q1H AS4 0.009664 0.42411
39 1NHZ 486 0.01238 0.42336
40 1NHZ 486 0.01069 0.42336
41 3LBZ Z89 0.002646 0.42291
42 4P6X HCY 0.01221 0.42132
43 3BQD DAY 0.01259 0.42028
44 4P6X HCY 0.0128 0.42026
45 4NG2 OHN 0.01613 0.4201
46 3PXP MYR 0.01224 0.41876
47 3PXP MYR 0.01224 0.41876
48 2BJ4 OHT 0.01297 0.41845
49 4LSJ LSJ 0.01668 0.41578
50 4LSJ LSJ 0.01668 0.41578
51 1MV8 NAD 0.02112 0.4156
52 4P6X HCY 0.01569 0.41548
53 2AO6 R18 0.01307 0.41517
54 2QZT PLM 0.02417 0.41468
55 4NKW PLO 0.01138 0.41395
56 2IYA ZIO 0.02449 0.41379
57 2IYA ZIO 0.0252 0.41307
58 4OAR 2S0 0.01789 0.41148
59 4P6X HCY 0.0178 0.41113
60 1JGS SAL 0.004633 0.41086
61 4V24 GYR 0.03353 0.41045
62 4P6X HCY 0.01874 0.41027
63 4P6X HCY 0.01962 0.41021
64 3PLZ 470 0.01682 0.40932
65 1G2N EPH 0.02393 0.40922
66 3V49 PK0 0.02557 0.40917
67 1HG4 LPP 0.02881 0.40877
68 4G32 ZPE 0.04806 0.40876
69 2HU5 GLY PHE 0.0151 0.40851
70 3LN0 52B 0.03756 0.40831
71 2A3I C0R 0.0218 0.40829
72 3KMZ EQO 0.03088 0.40769
73 3KMZ EQO 0.03088 0.40769
74 2E2R 2OH 0.0415 0.40768
75 1ZDU P3A 0.02994 0.40757
76 3KMZ EQO 0.03038 0.4067
77 4NZ2 2QJ 0.02338 0.4066
78 4V24 GYR 0.02917 0.40636
79 1HG4 LPP 0.03199 0.40634
80 3GKJ HC3 0.02358 0.40611
81 1H0A I3P 0.01099 0.40583
82 1YYE 196 0.01642 0.40561
83 3UUD EST 0.0163 0.40556
84 2QA8 GEN 0.01662 0.40518
85 4J24 EST 0.01512 0.40502
86 3KFC 61X 0.04579 0.40476
87 2B1Z 17M 0.03946 0.40467
88 3FAL REA 0.01775 0.40455
89 3FAL REA 0.01775 0.40455
90 3UUD EST 0.01728 0.40437
91 3UUD EST 0.01728 0.40437
92 4C2V YJA 0.04069 0.40373
93 4MGB XDH 0.02115 0.40312
94 4NKW PLO 0.01854 0.4028
95 4KCF AKM 0.03289 0.40233
96 4KCF AKM 0.03289 0.40233
97 4KCF AKM 0.03289 0.40233
98 4KCF AKM 0.03289 0.40233
99 2HU5 GLY PHE 0.01962 0.40232
100 1FP1 HCC 0.02587 0.40222
101 1M13 HYF 0.04004 0.40205
102 4J24 EST 0.01757 0.40161
103 2RH1 CAU 0.0247 0.40124
104 4MG7 27H 0.02339 0.40054
105 3V1V GST 0.02578 0.4001
106 1U3R 338 0.03581 0.4
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)
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