Receptor
PDB id Resolution Class Description Source Keywords
1CW4 2.1 Å EC: 1.1.1.42 CRYSTAL STRUCTURE OF K230M ISOCITRATE DEHYDROGENASE IN COMPL ALPHA-KETOGLUTARATE ESCHERICHIA COLI OXIDOREDUCTASE ISOCITRATE DEHYDROGENASE MUTANT
Ref.: ACTIVE SITE WATER MOLECULES REVEALED IN THE 2.1 A R STRUCTURE OF A SITE-DIRECTED MUTANT OF ISOCITRATE DEHYDROGENASE. J.MOL.BIOL. V. 295 377 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:417;
 Valid;
 none;
 submit data
146.098 C5 H6 O5 C(CC(...
MN A:418;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
SO4 A:419;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GRO 2.5 Å EC: 1.1.1.42 REGULATORY AND CATALYTIC MECHANISMS IN ESCHERICHIA COLI ISOC DEHYDROGENASE: MULTIPLE ROLES FOR N115 ESCHERICHIA COLI OXIDOREDUCTASE NADP PHOSPHORYLATION GLYOXYLATE BYPASS OXIDOREDUCTASE (NAD(A)-CHOH(D))
Ref.: SECOND-SITE SUPPRESSION OF REGULATORY PHOSPHORYLATI ESCHERICHIA COLI ISOCITRATE DEHYDROGENASE. PROTEIN SCI. V. 5 287 1996
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1PB1 - ICT C6 H8 O7 C([C@@H]([....
2 5ICD - ICT C6 H8 O7 C([C@@H]([....
3 1P8F - ICT C6 H8 O7 C([C@@H]([....
4 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
5 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
6 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
7 4AJS - ICT C6 H8 O7 C([C@@H]([....
8 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1GRP Ki = 0.189 mM ICT C6 H8 O7 C([C@@H]([....
10 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4AJ3 - ICT C6 H8 O7 C([C@@H]([....
12 4AJA - ICT C6 H8 O7 C([C@@H]([....
13 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
14 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 4BNP Ki = 96 uM ICT C6 H8 O7 C([C@@H]([....
16 1CW1 - ICT C6 H8 O7 C([C@@H]([....
17 1GRO Ki = 0.033 uM ICT C6 H8 O7 C([C@@H]([....
18 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1HJ6 - IPM C7 H12 O5 CC(C)[C@@H....
20 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 8ICD - ICT C6 H8 O7 C([C@@H]([....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PB1 - ICT C6 H8 O7 C([C@@H]([....
2 5ICD - ICT C6 H8 O7 C([C@@H]([....
3 1P8F - ICT C6 H8 O7 C([C@@H]([....
4 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
5 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
6 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
7 4AJS - ICT C6 H8 O7 C([C@@H]([....
8 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1GRP Ki = 0.189 mM ICT C6 H8 O7 C([C@@H]([....
10 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4AJ3 - ICT C6 H8 O7 C([C@@H]([....
12 4AJA - ICT C6 H8 O7 C([C@@H]([....
13 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
14 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 4BNP Ki = 96 uM ICT C6 H8 O7 C([C@@H]([....
16 1CW1 - ICT C6 H8 O7 C([C@@H]([....
17 1GRO Ki = 0.033 uM ICT C6 H8 O7 C([C@@H]([....
18 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1HJ6 - IPM C7 H12 O5 CC(C)[C@@H....
20 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 8ICD - ICT C6 H8 O7 C([C@@H]([....
22 1HQS - CIT C6 H8 O7 C(C(=O)O)C....
23 2D4V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1PB1 - ICT C6 H8 O7 C([C@@H]([....
2 5ICD - ICT C6 H8 O7 C([C@@H]([....
3 1P8F - ICT C6 H8 O7 C([C@@H]([....
4 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
5 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
6 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
7 4AJS - ICT C6 H8 O7 C([C@@H]([....
8 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1GRP Ki = 0.189 mM ICT C6 H8 O7 C([C@@H]([....
10 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4AJ3 - ICT C6 H8 O7 C([C@@H]([....
12 4AJA - ICT C6 H8 O7 C([C@@H]([....
13 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
14 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 4BNP Ki = 96 uM ICT C6 H8 O7 C([C@@H]([....
16 1CW1 - ICT C6 H8 O7 C([C@@H]([....
17 1GRO Ki = 0.033 uM ICT C6 H8 O7 C([C@@H]([....
18 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1HJ6 - IPM C7 H12 O5 CC(C)[C@@H....
20 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 8ICD - ICT C6 H8 O7 C([C@@H]([....
22 1HQS - CIT C6 H8 O7 C(C(=O)O)C....
23 2D4V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 1XKD - ICT C6 H8 O7 C([C@@H]([....
25 1TYO - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 OOG 0.5 0.947368
3 69O 0.458333 0.714286
4 2IT 0.423077 0.615385
5 SHF 0.416667 0.666667
6 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GRO; Ligand: ICT; Similar sites found: 143
This union binding pocket(no: 1) in the query (biounit: 1gro.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4C6F NCD 0.01262 0.41933 1.27226
2 4C6F DOR 0.01262 0.41933 1.27226
3 1H0C AOA 0.02597 0.42791 1.53061
4 1F1V DHY 0.005839 0.43857 1.54799
5 1GJW GLC 0.001861 0.48616 1.68269
6 2IZ1 ATR 0.005333 0.45661 1.68269
7 4M51 BEZ 0.02821 0.43168 1.68269
8 1QZZ SAM 0.01006 0.41567 1.68269
9 1GJW MAL 0.02654 0.40518 1.68269
10 2C5S AMP 0.01537 0.41971 1.69492
11 1EB9 HBA 0.0132 0.41451 1.9084
12 2ZJ5 ADP 0.02165 0.42176 1.92308
13 3PLN U5P 0.01979 0.41904 1.92308
14 3A1I UNU 0.02351 0.40749 1.92308
15 3MD0 GDP 0.02075 0.41384 1.97183
16 4B9E FAH 0.03135 0.42371 1.99336
17 2JFV FLC 0.01021 0.44275 2.06186
18 3ZPG 5GP 0.01035 0.46185 2.09424
19 4KOA NDP 0.007794 0.41289 2.4024
20 3BHO B4P 0.02258 0.45037 2.40385
21 4C2C ALA ALA ALA 0.04513 0.41139 2.40385
22 3GTD MLI 0.008283 0.44168 2.48963
23 3S9K CIT 0.007993 0.4856 2.54237
24 3P3N AKG 0.003329 0.46666 2.5788
25 1SQ5 ADP 0.01231 0.41581 2.5974
26 1SQ5 PAU 0.0279 0.4121 2.5974
27 2YCD GTB 0.01367 0.41387 2.6087
28 4LHM AZZ 0.006551 0.44653 2.64423
29 1GU3 BGC BGC BGC BGC BGC 0.02704 0.41274 2.68456
30 2ZJF BSU 0.02656 0.40517 2.76243
31 3QDY CBS 0.01294 0.44339 2.7972
32 3QDW NDG 0.03427 0.42784 2.7972
33 1BTN I3P 0.006251 0.49545 2.83019
34 1EYE PMM 0.02405 0.40341 2.85714
35 2WCI GSH 0.008986 0.43999 2.96296
36 1CTU ZEB 0.01022 0.40828 3.06122
37 1O9U ADZ 0.01124 0.45987 3.14286
38 1YOA FMN 0.008071 0.48521 3.14465
39 1YOA FAD 0.004183 0.40981 3.14465
40 2YLD CMO 0.004484 0.46031 3.14961
41 2WMO GTP 0.005034 0.42807 3.15789
42 2Y7P SAL 0.01753 0.42148 3.21101
43 4JWX 1N4 0.03129 0.40978 3.21429
44 1W3R PYR 0.008013 0.4606 3.24074
45 4KCT PYR 0.004714 0.44273 3.36538
46 1WDA BAG 0.005007 0.44156 3.36538
47 2EB5 OXL 0.01973 0.42865 3.37079
48 4BHL ARG 0.02276 0.41768 3.37079
49 4E28 9MZ 0.004537 0.46006 3.38462
50 4E28 0MZ 0.006275 0.44742 3.38462
51 1MZV AMP 0.002561 0.44948 3.40426
52 2Q1A 2KT 0.009291 0.44477 3.41297
53 2QCX PF1 0.03428 0.41216 3.42205
54 3P7I P7I 0.01066 0.43148 3.42679
55 3MAG 3MA 0.02121 0.45194 3.58306
56 1V6A TRE 0.007469 0.44382 3.61446
57 4OWK NGA 0.0203 0.43905 3.62319
58 1Q11 TYE 0.01555 0.42389 3.76344
59 3I0O ADP 0.00208 0.45341 3.83481
60 3I0O SMI 0.01369 0.43128 3.83481
61 1Z44 NPO 0.00797 0.48553 3.84615
62 2O2C G6Q 0.01778 0.40203 3.84615
63 1SS4 GSH 0.00387 0.50789 3.92157
64 1SS4 CIT 0.02025 0.48906 3.92157
65 4M5P MLA 0.000299 0.55733 3.9312
66 4WVH ASP HIS ASP ALA HIS ALA 0.001037 0.47213 3.93996
67 1KTC NGA 0.008331 0.43643 3.95062
68 3QV9 QV7 0.005488 0.45018 4.08654
69 3O2K QRP 0.01812 0.41246 4.08654
70 3TKA CTN 0.003134 0.51388 4.32277
71 3TKA SAM 0.00596 0.4074 4.32277
72 2NCD ADP 0.01525 0.42904 4.32692
73 2F2U M77 0.02247 0.40836 4.47761
74 5A2J ALA PRO ASP THR ARG PRO 0.02963 0.43354 4.5082
75 2Z9V PXM 0.01193 0.42922 4.59184
76 1PEA ACM 0.00949 0.45673 4.67532
77 2ZWS PLM 0.0004816 0.55801 4.80769
78 4RJK PYR 0.005933 0.49317 4.80769
79 2IYG FMN 0.0162 0.41074 4.83871
80 2FOI JPA 0.01011 0.42353 5
81 2XG5 EC5 0.02678 0.42541 5.04587
82 2XDQ MGX 0.04196 0.42831 5.04808
83 3DER ALA LYS 0.007625 0.40349 5.21739
84 1WGC SIA GAL BGC 0.007471 0.47785 5.26316
85 2NVK NAP 0.004471 0.4489 5.28846
86 1RZM E4P 0.02861 0.42576 5.32544
87 1RZM PEP 0.01664 0.42253 5.32544
88 1KYQ NAD 0.008347 0.40835 5.47445
89 1ECM TSA 0.03385 0.40423 5.50459
90 1N9L FMN 0.01291 0.40109 5.50459
91 2PP3 LGT 0.02025 0.40308 5.52764
92 4K30 NLG 0.03044 0.41034 5.625
93 2OFE NAG 0.009758 0.44372 5.6338
94 2Z4T C5P 0.0448 0.40865 5.76923
95 1Y75 NAG 0.01118 0.42593 5.9322
96 1A5Z OXM 0.01035 0.45474 5.95611
97 2Y6P CTP 0.01019 0.42337 5.98291
98 2PR5 FMN 0.005849 0.41426 6.06061
99 1LNX URI 0.02036 0.41847 6.17284
100 2WGC SIA GAL BGC 0.008709 0.48324 6.43275
101 4COQ SAN 0.004561 0.45995 6.47773
102 1G8S MET 0.00793 0.44815 6.52174
103 2FEQ 34P 0.009842 0.40892 6.56371
104 1Y9Q MED 0.0329 0.41763 6.77083
105 4DYO SD4 0.03556 0.40326 6.97115
106 2Z1U ATP 0.01451 0.40559 7.28863
107 1XE7 GUN 0.007755 0.4687 7.38916
108 2Y7G AAE 0.009679 0.41268 7.44681
109 3F81 STT 0.006502 0.47289 7.65027
110 2ZQO NGA 0.04147 0.42438 7.69231
111 3R51 MMA 0.008566 0.46634 8.125
112 4PPU TYR 0.03735 0.40618 8.27338
113 2UXR ICT 0.005345 0.46761 8.45771
114 2O66 FLC 0.002919 0.46321 8.88889
115 2V5E SCR 0.0003881 0.55089 9
116 1W7J ADP BEF 0.01227 0.40515 9.27152
117 2JBH 5GP 0.006964 0.43515 9.33333
118 1C1L GAL BGC 0.01274 0.44372 9.48905
119 3JQ3 ADP 0.01138 0.42129 9.56284
120 1ZJ6 G3D 0.01573 0.41128 9.62567
121 3QXG TLA 0.00223 0.42653 9.87654
122 3RF4 FUN 0.0177 0.42129 10.3448
123 3LTW HLZ 0.003515 0.4655 10.3571
124 1T0S BML 0.009441 0.45685 10.5769
125 2B7N NTM 0.02035 0.42304 10.6227
126 3SHR CMP 0.01295 0.41884 10.7023
127 1QO0 BMD 0.01864 0.42986 11.7347
128 1ULE GLA GAL NAG 0.03194 0.42881 12
129 4OB6 S2T 0.01063 0.41105 12.61
130 1VE3 SAM 0.01271 0.40134 13.2159
131 4L1F COS 0.001829 0.41926 15.1436
132 2E1A MSE 0.00403 0.44578 16
133 3CF6 SP1 0.007963 0.4161 17.9641
134 1ZZ7 S0H 0.04177 0.4039 18.1818
135 3BY8 MLT 0.009341 0.45059 19.0141
136 1TUV VK3 0.02373 0.44202 20.1754
137 1QD0 RR6 0.02037 0.40649 21.875
138 3UEC ALA ARG TPO LYS 0.003876 0.47 25.3425
139 4CCO OGA 0.006202 0.44235 30
140 4F4S EFO 0.01636 0.42288 30.2632
141 1A05 IPM 0.0001017 0.56737 42.7374
142 5J32 IPM 0.03739 0.44692 42.928
143 1HEX NAD 0.0000001241 0.46869 44.3478
144 1UO5 PIH 0.005817 0.49368 50
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