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Receptor
PDB id Resolution Class Description Source Keywords
2UXR 2.3 Å EC: 1.-.-.- COMPLEX WITH ISOCITRATE AND THE PROTEIN ISOCITRATE DEHYDROGENASE FROM THE PSYCHROPHILIC BACTERIUM D ESULFOTALEA PSYCHROPHILA DESULFOTALEA PSYCHROPHILA PSYCHROPHILIC COLD ADAPTATION THERMAL STABILITY ISOCITRATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL PROPERTIES OF ISOCITRATE DEHYDROGENASE FROM THE PSYCHROPHILIC BACTERIUM DESULFOTALEA PSYCHROPHILA REVEAL A COLD -ACTIVE ENZYME WITH AN UNUSUAL HIGH THERMAL J.MOL.BIOL. V. 372 130 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1407;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ICT A:1403;
A:1404;
B:1397;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
192.124 C6 H8 O7 C([C@...
MG A:1405;
A:1406;
B:1398;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UXR 2.3 Å EC: 1.-.-.- COMPLEX WITH ISOCITRATE AND THE PROTEIN ISOCITRATE DEHYDROGENASE FROM THE PSYCHROPHILIC BACTERIUM D ESULFOTALEA PSYCHROPHILA DESULFOTALEA PSYCHROPHILA PSYCHROPHILIC COLD ADAPTATION THERMAL STABILITY ISOCITRATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL PROPERTIES OF ISOCITRATE DEHYDROGENASE FROM THE PSYCHROPHILIC BACTERIUM DESULFOTALEA PSYCHROPHILA REVEAL A COLD -ACTIVE ENZYME WITH AN UNUSUAL HIGH THERMAL J.MOL.BIOL. V. 372 130 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 2UXR - ICT C6 H8 O7 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 280 families.
1 2UXR - ICT C6 H8 O7 C([C@@H]([....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3INM - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5SUN ic50 = 0.59 uM 70Q C24 H22 N4 O4 S CN(C)S(=O)....
3 6BKX - ICT C6 H8 O7 C([C@@H]([....
4 5YZH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 4L06 Kd = 0.12 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 4UMY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 6BL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 5DE1 ic50 = 46 nM 59D C28 H28 F N5 O3 C[C@@H]1CN....
9 6BL1 ic50 = 110 nM DWG C26 H24 N4 O C[C@H]1[C@....
10 5TQH ic50 = 0.02 uM 7J2 C23 H25 F N6 O2 Cc1cc(ccc1....
11 4UMX ic50 = 0.011 uM VVS C22 H30 N4 O CC(C)(C)CC....
12 6BKY ic50 = 270 nM K32 C7 H2 Br4 N2 O c12c(c(c(c....
13 6B0Z ic50 = 0.018 uM C81 C23 H22 F4 N6 O2 Cc1cc(ncc1....
14 6BKZ ic50 = 120 nM DWM C28 H28 F N5 O3 C[C@@H]1CN....
15 1T0L - ICT C6 H8 O7 C([C@@H]([....
16 4L03 Kd = 0.013 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 5SVF ic50 = 0.22 uM 70P C18 H22 N4 O2 C[C@@H](c1....
18 4KZO Kd = 0.043 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 6BL2 - ICT C6 H8 O7 C([C@@H]([....
20 2QFY - AKG C5 H6 O5 C(CC(=O)O)....
21 2QFV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 4HCX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
23 5SVN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 4JA8 - 1K9 C21 H18 F3 N3 O3 S2 c1cc(cc(c1....
25 6ADI ic50 = 31.7 nM 9UO C14 H13 Cl F6 N6 C[C@H](C(F....
26 1LWD - ICT C6 H8 O7 C([C@@H]([....
27 5I95 - AKG C5 H6 O5 C(CC(=O)O)....
28 5H3E - ICT C6 H8 O7 C([C@@H]([....
29 5I96 ic50 = 100 nM 69Q C19 H17 F6 N7 O CC(C)(CNc1....
30 5SVO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 2UXR - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ICT; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 ICT 1 1
2 DMR 0.444444 0.904762
3 LMR 0.444444 0.904762
4 MLT 0.444444 0.904762
5 3HG 0.423077 0.772727
6 TLA 0.416667 0.727273
7 SRT 0.416667 0.727273
8 TAR 0.416667 0.727273
9 3HR 0.407407 0.608696
10 3HL 0.407407 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2UXR; Ligand: ICT; Similar sites found with APoc: 29
This union binding pocket(no: 1) in the query (biounit: 2uxr.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2CNE DFJ 1.31579
2 1DY4 SNP 1.99005
3 1C7O PPG 2.00501
4 2YAK OSV 2.10526
5 1DL2 NAG 3.23383
6 1Q6D GLC GLC 3.23383
7 1A99 PUT 3.77907
8 2RFZ CTR 4.47761
9 3KV4 OGA 4.97512
10 4K7O EKZ 5.35714
11 6GNO XDI 6.66667
12 1GRO ICT 8.45771
13 4NG2 OHN 9.23913
14 4IRX INS 10.8108
15 5J32 IPM 10.9453
16 2QM9 TDZ 10.9677
17 1FDQ HXA 12.2137
18 1A05 IPM 12.8492
19 3FLK OXL 12.9121
20 5HZ9 5M8 13.3333
21 1ITW ICT 14.1791
22 1HQS CIT 14.9254
23 3VVY ET 14.9485
24 1XKD ICT 15.6716
25 1XKD NAP 15.6716
26 5D48 L96 17.7632
27 2NNQ T4B 20.6107
28 4Y1P IPM 25.816
29 5YVT NAI 30.3835
Pocket No.: 2; Query (leader) PDB : 2UXR; Ligand: ICT; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2uxr.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3MJY IJZ 1.15607
2 3MJY FMN 1.15607
3 5DN9 NAD 2.1978
4 3E85 BSU 3.16456
5 1TV5 FMN 6.77201
Pocket No.: 3; Query (leader) PDB : 2UXR; Ligand: ICT; Similar sites found with APoc: 169
This union binding pocket(no: 3) in the query (biounit: 2uxr.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1DCP HBI None
2 5GS9 ARG 1.48368
3 3ETG GTP 1.49254
4 3ETG GLU 1.49254
5 3ETG NDP 1.49254
6 3RSC TYD 1.49254
7 1GUZ NAD 1.6129
8 1R37 NAD 1.72911
9 5WP4 SAH 1.74129
10 1DKU AP2 1.89274
11 5BJX UDP 1.91257
12 5BJX NAD 1.91257
13 1KEW TYD 1.93906
14 1KEW NAD 1.93906
15 1BXK NAD 1.97183
16 2Q46 NAP 1.97628
17 3C88 ARG ARG GLY CYS NH2 1.99005
18 2HKJ RDC 1.99005
19 3H9E NAD 2.02312
20 5TT6 ATP 2.03046
21 4ZVV GN0 2.10843
22 4ZVV NAD 2.10843
23 4U8P UDP 2.23881
24 4U8P FDA 2.23881
25 1OVD FMN 2.2508
26 1OVD ORO 2.2508
27 5JE0 AZ8 2.42915
28 5JE0 SAH 2.42915
29 3R75 BEZ 2.48756
30 1RF6 S3P 2.48756
31 1RF6 GPJ 2.48756
32 1E6W NAD 2.69231
33 1B63 ANP 2.7027
34 6A0S NDP 2.71084
35 6A0S HSE 2.71084
36 1LDM NAD 2.73556
37 5KOR GDP 2.73632
38 4H4D 10E 2.73632
39 3WXL ADP 2.73632
40 2DVZ GLU 2.86624
41 1J0D 5PA 2.93255
42 5WB6 9ZM 2.98507
43 4HXY NDP 2.98507
44 3LAD FAD 2.98507
45 2NYA MGD 2.98507
46 3DLS ADP 2.98507
47 6CI9 NAP 3.0888
48 3GU3 SAH 3.16901
49 5BQ5 ADP BEF 3.1746
50 5TWB FAD 3.19767
51 3PFG TLO 3.42205
52 3PFG SAM 3.42205
53 2QBU SAH 3.44828
54 4RM0 FUC NDG GAL 3.48101
55 4KRG SAH 3.48259
56 2ZFN ACO 3.48259
57 5EWK P34 3.5
58 2ZYJ PGU 3.52645
59 5BSZ THM 3.6
60 2C5A NAD 3.69393
61 2C5A GDC 3.69393
62 3MTW M3R 3.73134
63 3B20 NAD 3.83481
64 3I53 SAH 3.91566
65 1YGC 905 3.93701
66 4I54 1C1 3.96601
67 3FSJ D7K 3.9801
68 5CSS G3P 3.9823
69 6FA4 GNP 4.04624
70 3OIG NAD 4.13534
71 1MFD GLA MMA ABE 4.18605
72 1B4B ARG 4.22535
73 2YLN CYS 4.24028
74 2P41 SAH 4.2623
75 1RTF BEN 4.36508
76 2R2N KYN 4.47761
77 5KKA 6V0 4.48718
78 4EN4 GT1 4.48718
79 4EN4 GT0 4.48718
80 4EN4 ATP 4.48718
81 5XFV FMN 4.49102
82 1SL3 170 4.52962
83 5JXZ ISC 4.60358
84 5JY4 ISC 4.60358
85 5JXZ ISJ 4.60358
86 3COW 52H 4.65116
87 5MJI 7O6 4.66926
88 2NGR AF3 4.71204
89 4N65 FMN 4.71698
90 3CIF NAD 4.73538
91 1RKX NAD 4.7619
92 3L2B B4P 4.89796
93 5TDF ADE 4.97512
94 6E08 NAP 4.97512
95 1C4V IH2 5.01931
96 2A2X NA9 5.01931
97 2ANK N12 5.01931
98 2FES 3SP 5.01931
99 1NZQ 162 5.01931
100 1O0D 163 5.01931
101 2FEQ 34P 5.01931
102 1TMT DPN PRO ARG 5.01931
103 3VXE DPN PRO ARG 5.01931
104 3BXO UPP 5.02092
105 3BXO SAM 5.02092
106 4AX9 N5N 5.05837
107 4R5Z PMP 5.17711
108 4CLO NAP 5.20833
109 3JQ7 NAP 5.20833
110 3JQA NAP 5.20833
111 3JQ8 NAP 5.20833
112 4CM4 NAP 5.20833
113 4A62 ANP 5.3125
114 2ART LPA AMP 5.34351
115 6B5K TYD 5.40541
116 5EYP GDP 5.47264
117 1OFD AKG 5.72139
118 1OFD FMN 5.72139
119 1TMO 2MD 5.72139
120 4RR7 A3S 5.88235
121 1NF3 GNP 6.25
122 2PHN GDP 6.29921
123 3VBK COA 6.34146
124 1HEX NAD 6.37681
125 3C3N FMN 6.41026
126 1ZBQ NAD 6.42202
127 2BTO GTP 6.48148
128 1E7S NAP 6.54206
129 1RJ9 GCP 6.57895
130 5ECP JAA 6.72646
131 5ECP MET 6.72646
132 5ECP ATP 6.72646
133 5WP5 SAH 6.96517
134 3BOS CDP 7.02479
135 5GM9 CBK 7.04225
136 1NFU RRP 7.08661
137 2V68 CAP 7.14286
138 1BXG NAD 7.30337
139 1C1X NAD 7.32394
140 1BHX R56 7.48299
141 1V7C HEY 7.69231
142 3VPH OXM 7.74194
143 3MBC NAP 7.9602
144 5O0B 9FE 8.02469
145 2Y8L AMP 8.09249
146 2Y8L ADP 8.09249
147 1KQ4 FAD 8.18966
148 3TAY MN0 8.58896
149 1MFA GLA MMA ABE 8.66142
150 2B3D FAD 8.82353
151 3TLJ SAH 9.38338
152 2EG5 SAH 9.94624
153 3OZ2 OZ2 10.3275
154 1J54 TMP 10.7527
155 4UYE 9F9 11.0169
156 5W10 CMP 11.2821
157 1JAY NAP 11.3208
158 1T5B FMN 11.4428
159 1ETS MID 12.2449
160 4YDU ADP 12.828
161 5K8S CMP 14.8649
162 4K47 WMP 15.1042
163 4BTI 7R9 15.625
164 1H65 GDP 17.4074
165 5E8J SAH 18.1818
166 4D0G GTP 20.2899
167 2P3T 993 21.1538
168 2IDO TMP 21.6867
169 5A89 ADP 23.0769
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