Receptor
PDB id Resolution Class Description Source Keywords
1BL5 2.5 Å EC: 1.1.1.42 ISOCITRATE DEHYDROGENASE FROM E. COLI SINGLE TURNOVER LAUE S OF RATE-LIMITED PRODUCT COMPLEX, 10 MSEC TIME RESOLUTION ESCHERICHIA COLI OXIDOREDUCTASE NAD(A)-CHOH(D) PHOSPHORYLATION
Ref.: MILLISECOND LAUE STRUCTURES OF AN ENZYME-PRODUCT CO USING PHOTOCAGED SUBSTRATE ANALOGS. NAT.STRUCT.BIOL. V. 5 891 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:1;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
MG A:418;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NAP A:2;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
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
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
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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