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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 TAR 0.47619 0.8
3 TLA 0.47619 0.8
4 LAC 0.47619 0.631579
5 2OP 0.47619 0.631579
6 SRT 0.47619 0.8
7 LFC 0.428571 0.789474
8 LGT 0.416667 0.8
9 GAE 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 with APoc: 212
This union binding pocket(no: 1) in the query (biounit: 1a05.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 4WG0 CHD None
3 3Q8U ADP 1.27389
4 5HZ5 65X 1.49254
5 1G2N EPH 1.51515
6 4KWD JF2 1.59236
7 1ZDU P3A 1.63265
8 2BP1 FLC 1.67598
9 5FPN KYD 1.67598
10 4JNE ATP 1.67598
11 4ZW9 BGC 1.95531
12 4ZW9 GLC 1.95531
13 5LOF 70R 1.95531
14 5L92 C0R 1.95531
15 4QJR PIZ 2.04082
16 5KLP IHP 2.04678
17 1ZDT PEF 2.07469
18 3IPQ 965 2.12014
19 1HG4 LPP 2.15054
20 3W5N RAM 2.23464
21 5Y24 GLY MET PRO ARG GLY ALA 2.23464
22 3V1V GST 2.23464
23 5L7G 6QE 2.29508
24 5MWY YNU 2.29508
25 3PXP MYR 2.39726
26 4MRP GSH 2.51397
27 5Y9D FAD 2.51397
28 6ES0 BW8 2.52366
29 5F1R 42O 2.53165
30 4UDB CV7 2.57353
31 3KMR EQN 2.63158
32 3KMZ EQO 2.63158
33 3ROE THM 2.64151
34 4U82 FPS 2.73438
35 2D5Z L35 2.73973
36 3KFC 61X 2.7668
37 3P9C SAH 2.7933
38 4V24 GYR 2.7933
39 4E2J MOF 2.8
40 3GN8 DEX 2.81124
41 4G86 BNT 2.8169
42 5UFS 1TA 2.82258
43 5K13 6Q7 2.84553
44 3FAL REA 2.89256
45 4RW3 PLM 2.98013
46 4RW3 TDA 2.98013
47 4AVB ACO 3.003
48 1DKF OLA 3.00429
49 3OKI OKI 3.00429
50 1DKF BMS 3.00429
51 4G31 0WH 3.01003
52 4M8E 29V 3.0303
53 4POJ 2VP 3.0303
54 5ICK FEZ 3.05677
55 3RUU 37G 3.05677
56 6A5Y 9CR 3.07018
57 1OPK P16 3.07263
58 5WIU AQD 3.08057
59 1DB1 VDX 3.0888
60 3HLX PQQ 3.10078
61 4C2V YJA 3.15789
62 5C1M OLC 3.2
63 1DMH LIO 3.21543
64 1HYH NAD 3.23625
65 4Q9M FPP 3.25203
66 4Q9M 2ZW 3.25203
67 5LPA ATP 3.35196
68 5LPA 71R 3.35196
69 1FP1 HCC 3.35196
70 1YYE 196 3.35821
71 5CXI 5TW 3.44828
72 3C3N FMN 3.52564
73 3EM0 CHD 3.62319
74 5N7O 69Y 3.63128
75 4CDN FAD 3.63128
76 1ZED PNP 3.63128
77 2E2R 2OH 3.68852
78 4J26 EST 3.75
79 4J24 EST 3.75
80 5LX9 OLB 3.90879
81 1P7L SAM 3.91061
82 1P7L MET 3.91061
83 1P7L ANP 3.91061
84 1P7L PPK 3.91061
85 4NKW PLO 3.91061
86 5U97 PIT 3.91061
87 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 4.0404
88 4XCL AGS 4.2471
89 2WCJ M21 4.25532
90 4W4S B29 4.33333
91 1JGS SAL 4.34783
92 3Q8G PEE 4.375
93 6DQU GLY ILE ILE ASN THR LEU 4.46927
94 4Q0A 4OA 4.63576
95 5LGA 6VH 4.66667
96 4BFW ZVW 4.71698
97 4KVL PLM 4.7486
98 1TMX HGX 4.77816
99 1K7L 544 4.86111
100 1DTL BEP 4.96894
101 1RDT L79 5.02793
102 1RDT 570 5.02793
103 3KDU NKS 5.05415
104 1ESM COA 5.06329
105 4NE2 SH2 5.08982
106 5N5U 7N8 5.09554
107 1YUC EPH 5.09804
108 5HZ9 5M8 5.18518
109 2NPA MMB 5.18518
110 3FEI CTM 5.24345
111 5IXK 6EW 5.26316
112 3V49 PK0 5.26316
113 3EYK EYK 5.26316
114 5EK3 5PK 5.30726
115 4NG2 OHN 5.30973
116 2AX9 BHM 5.46875
117 4KCF AKM 5.58659
118 5A8E XTK 5.71429
119 5NWI TYR PHE SER SEP ASN 5.72519
120 3KP6 SAL 5.96026
121 5Y72 DST 5.97015
122 2Q1H AS4 6
123 5GUE GGS 6.0423
124 3WIR BGC 6.14525
125 1MUU NAD 6.14525
126 2QZT PLM 6.30631
127 5UWA 8ND 6.40394
128 1MV8 NAD 6.42458
129 1FK5 OLA 6.45161
130 5TDF ADE 6.48148
131 5DX3 EST 6.51341
132 5WGQ EST 6.51341
133 5DXE EST 6.51341
134 5DXG EST 6.51341
135 5WGD EST 6.51341
136 2QZO KN1 6.58915
137 5HYR EST 6.58915
138 2QA8 GEN 6.58915
139 1FM9 9CR 6.61765
140 3H0A 9RA 6.61765
141 4MGB XDH 6.66667
142 4MG7 27H 6.66667
143 3N0Y APC 6.70391
144 4GYW UDP 6.70391
145 4N3A UDP 6.70391
146 5BNW 12V 6.70391
147 5AAV GW5 6.74603
148 5NM7 GLY 6.76692
149 3UUD EST 6.77291
150 5G5W R8C 6.78571
151 1NHZ 486 6.78571
152 2QE4 JJ3 6.85484
153 1M13 HYF 6.96203
154 5DEP UD1 6.97674
155 2BJ4 OHT 7.14286
156 5VLC HSO 7.26257
157 5NI5 8YB 7.29167
158 4LSJ LSJ 7.36434
159 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 7.36842
160 5HCV 60R 7.393
161 3BQD DAY 7.45098
162 4P6X HCY 7.45098
163 6CB2 OLC 7.50853
164 2A3I C0R 7.50988
165 3RY9 1CA 7.6
166 1SR7 MOF 7.72201
167 4OAR 2S0 7.75194
168 3GKJ HC3 7.75862
169 4IAE 1DX 7.93651
170 5NTW 98N 8.17121
171 1H0A I3P 8.22785
172 2O4J VD4 8.56164
173 2WSB NAD 8.66142
174 2HW2 RFP 9.09091
175 2IYA ZIO 9.21788
176 5XPL 8C9 9.22509
177 6GMN F4E 9.27835
178 3VVY ET 9.27835
179 5N1X 8HH 9.32203
180 1YMT DR9 9.34959
181 1XAP TTB 9.3633
182 4DM8 REA 9.3633
183 2HU5 GLY PHE 9.49721
184 2LBD REA 9.73783
185 3O01 DXC 9.74026
186 4DE3 DN8 9.88593
187 5N26 CPT 9.89011
188 1ITW ICT 10.0559
189 5CSD ACD 10.0629
190 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 10.3448
191 2R40 EPH 10.5263
192 1FCZ 156 11.0638
193 6GG9 FMN 11.1111
194 2RH1 CAU 12.5698
195 2UXR ICT 12.8492
196 4O1Z MXM 12.8492
197 4XB2 HSE 13.6872
198 6A0S NDP 13.8554
199 2YOO K2B 15.6425
200 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 17.5879
201 1LTH NAD 20.0627
202 5Z1N PEF 20.2381
203 1NU4 MLA 20.6186
204 6ADI NDP 24.3017
205 3RMK BML 26.506
206 2QFY AKG 26.5363
207 1GRO ICT 42.7374
208 2D4V FLC 46.0894
209 1HQS CIT 46.3687
210 1XKD ICT 46.648
211 3FLK OXL 47.7654
212 5YVT NAI 49.5575
Pocket No.: 2; Query (leader) PDB : 1A05; Ligand: IPM; Similar sites found with APoc: 33
This union binding pocket(no: 2) in the query (biounit: 1a05.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5XWV 8H6 1.67598
2 5HSA FAS 2.23464
3 4IRX INS 2.7027
4 6BA2 7KM 2.71186
5 2CJF RP4 3.18471
6 3UMV FAD 3.35196
7 2I0G I0G 3.50195
8 1U3R 338 3.73444
9 2VWA PTY 3.9604
10 4TWP AXI 4.05904
11 6D6L FY4 4.11765
12 1L8N GCW 4.18994
13 2IGA XX2 4.18994
14 4NAT 2W5 4.375
15 4NAT ADP 4.375
16 5OSW DIU 4.46927
17 3LN0 52B 4.46927
18 5E7V M7E 4.66667
19 3ND6 ATP 4.67836
20 2J62 GSZ 4.7486
21 5EY0 GTP 5.47445
22 3DR4 G4M 6.42458
23 3A51 VDY 6.70391
24 5UGW GSH 6.85714
25 5YWX GSH 7.07071
26 1M2Z DEX 7.393
27 1XVB BHL 7.64706
28 1LEK GLU GLN TYR LYS PHE TYR SER VAL 8.39416
29 5LWY OLB 10.2804
30 2YFB SIN 10.4651
31 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 16.5877
32 5O0B 9FE 19.7531
33 3VPB ADP 23.2143
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