Receptor
PDB id Resolution Class Description Source Keywords
2XTA 2.2 Å EC: 2.2.1.5_4.1.1.71 CRYSTAL STRUCTURE OF THE SUCA DOMAIN OF MYCOBACTERIUM SMEGMATIS ALPHA-KETOGLUTARATE DECARBOXYLASE IN COMPLEX W ITH ACETYL-COA (TRICLINIC FORM) MYCOBACTERIUM SMEGMATIS LYASE KDH KGD
Ref.: FUNCTIONAL PLASTICITY AND ALLOSTERIC REGULATION OF ALPHA-KETOGLUTARATE DECARBOXYLASE IN CENTRAL MYCOBACTERIAL METABOLISM. CHEM.BIOL. V. 18 1011 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:2004;
C:2004;
D:2004;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
CA A:2003;
B:2003;
C:2003;
D:2003;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
MG A:2002;
B:2002;
C:2002;
D:2002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TPP A:2001;
B:2001;
C:2001;
D:2001;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YIC 1.96 Å EC: 2.2.1.5_4.1.1.71 CRYSTAL STRUCTURE OF THE SUCA DOMAIN OF MYCOBACTERIUM SMEGMA ALPHA-KETOGLUTARATE DECARBOXYLASE (TRICLINIC FORM) MYCOBACTERIUM SMEGMATIS LYASE
Ref.: FUNCTIONAL PLASTICITY AND ALLOSTERIC REGULATION OF ALPHA-KETOGLUTARATE DECARBOXYLASE IN CENTRAL MYCOBACTERIAL METABOLISM. CHEM.BIOL. V. 18 1011 2011
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZHR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 2Y0P - TD7 C16 H24 N4 O10 P2 S Cc1ncc(c(n....
3 2YIC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 3ZHU - TD8 C17 H27 N4 O10 P2 S Cc1c(sc([n....
5 3ZHS - TD6 C16 H25 N4 O10 P2 S Cc1c(sc([n....
6 3ZHV - TDW C14 H23 N4 O8 P2 S Cc1c(sc([n....
7 2YID - TD7 C16 H24 N4 O10 P2 S Cc1ncc(c(n....
8 3ZHQ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
9 2XTA - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 3ZHT - TD9 C17 H27 N4 O10 P2 S Cc1c(sc([n....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZHR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 2Y0P - TD7 C16 H24 N4 O10 P2 S Cc1ncc(c(n....
3 2YIC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 3ZHU - TD8 C17 H27 N4 O10 P2 S Cc1c(sc([n....
5 3ZHS - TD6 C16 H25 N4 O10 P2 S Cc1c(sc([n....
6 3ZHV - TDW C14 H23 N4 O8 P2 S Cc1c(sc([n....
7 2YID - TD7 C16 H24 N4 O10 P2 S Cc1ncc(c(n....
8 3ZHQ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
9 2XTA - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 3ZHT - TD9 C17 H27 N4 O10 P2 S Cc1c(sc([n....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZHR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 2Y0P - TD7 C16 H24 N4 O10 P2 S Cc1ncc(c(n....
3 2YIC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 3ZHU - TD8 C17 H27 N4 O10 P2 S Cc1c(sc([n....
5 3ZHS - TD6 C16 H25 N4 O10 P2 S Cc1c(sc([n....
6 3ZHV - TDW C14 H23 N4 O8 P2 S Cc1c(sc([n....
7 2YID - TD7 C16 H24 N4 O10 P2 S Cc1ncc(c(n....
8 3ZHQ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
9 2XTA - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 3ZHT - TD9 C17 H27 N4 O10 P2 S Cc1c(sc([n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Ligand no: 2; Ligand: TPP; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 TDW 0.566667 0.972222
11 HTL 0.566667 0.958904
12 N1T 0.556818 0.985714
13 FTP 0.551724 0.835616
14 THV 0.548387 0.958904
15 TPW 0.546512 0.9
16 WWF 0.542553 0.933333
17 TD6 0.540816 0.921053
18 THY 0.536842 0.945946
19 TOG 0.536082 0.921053
20 TDL 0.53125 0.897436
21 THW 0.530612 0.958904
22 TD9 0.53 0.921053
23 TD8 0.53 0.921053
24 TDK 0.525773 0.921053
25 D7K 0.490566 0.909091
26 S1T 0.489362 0.887324
27 R1T 0.489362 0.887324
28 TPU 0.483146 0.842105
29 5SR 0.479167 0.945205
30 T5X 0.476636 0.897436
31 T6F 0.476636 0.897436
32 1U0 0.474227 0.84
33 8PA 0.459459 0.945946
34 TZD 0.451613 0.883117
35 O2T 0.45098 0.909091
36 TDM 0.443299 0.894737
37 TDN 0.415842 0.871795
38 THD 0.411765 0.839506
39 MP5 0.407895 0.676056
40 TD7 0.40566 0.85
41 DPX 0.4 0.734177
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YIC; Ligand: TPP; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 2yic.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X7J TPP 0.002349 0.4143 0.827815
2 1R9J TPP 0.00004814 0.49037 1.04012
3 3IAE D7K 0.001388 0.42176 1.40351
4 2UZ1 TPP 0.0007773 0.43349 1.42096
5 5ND5 TPP 0.00003405 0.46398 1.44509
6 1T9D P22 0.0003653 0.50929 1.62482
7 2NXW TPP 0.0006477 0.43612 1.76991
8 1QPB PYM 0.001224 0.41666 1.7762
9 1QPB TPP 0.001288 0.41582 1.7762
10 2R5N R5P 0.00001511 0.50188 1.79372
11 2R5N RP5 0.00001757 0.5009 1.79372
12 2R5N TPP 0.00001833 0.49858 1.79372
13 3AHC TPP 0.0009196 0.42732 1.89349
14 3AI7 TPP 0.000005621 0.50042 2.04573
15 2DPY ADP 0.03126 0.40726 2.05479
16 1TKB N1T 0.00001873 0.4998 2.50737
17 1RP7 TZD 0.000005749 0.5138 2.53456
18 2O1S TDP 0.00005012 0.4259 2.73752
19 1OZH HE3 0.003174 0.43049 3.18021
20 1ITZ TPP 0.00003077 0.49841 3.25926
21 2VBF TPP 0.0007044 0.43032 3.34101
22 3LLZ GAL NGA 0.03172 0.40906 3.7594
23 5ESO TDP 0.004285 0.4063 3.83275
24 5ESO ISC 0.004285 0.4063 3.83275
25 1ZPD DPX 0.0009755 0.42484 4.0493
26 4KXV TDP DX5 0.0001054 0.41071 4.08163
27 2VK4 TPP 0.001189 0.41406 4.08526
28 2DW7 SRT 0.01775 0.41197 4.11311
29 4MPO AMP 0.01097 0.43199 4.57516
30 3P7G MAN 0.01976 0.4202 5.47945
31 5AIG VPR 0.01946 0.41395 6.4
32 2C31 TZD 0.02089 0.40425 6.8662
33 2C31 ADP 0.0203 0.40425 6.8662
34 4RJK TDL 0.0003241 0.43219 7.18039
35 4RJK TPP 0.0007792 0.42708 7.18039
36 1UPA TPP 0.002268 0.40374 8.20244
37 2IHT TPP 0.002363 0.40307 8.20244
38 1GXU 2HP 0.02876 0.42966 8.79121
39 4DS8 A8S 0.01698 0.4055 11.6618
40 3EYA TDP 0.0009391 0.41787 12.9326
41 3EXH TPP 0.000000004923 0.67138 13.6126
42 2OZL TPP 0.000000004575 0.58593 15.0685
43 1OLS TDP 0.00001751 0.5148 16.6667
44 1UMD TDP COI 0.0000000002818 0.65886 19.4444
45 3DVA TPW 0.0000000002276 0.66364 22.7642
46 1W85 TDP 0.000000004306 0.58567 22.8261
47 1QS0 TDP 0.0000002596 0.51123 26.3314
Pocket No.: 2; Query (leader) PDB : 2YIC; Ligand: TPP; 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: 2yic.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2YIC; Ligand: TPP; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 2yic.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PHT MAN MAN MAN BMA MAN 0.02856 0.40151 3.1746
2 3JYY PPV 0.02608 0.41385 3.83275
Pocket No.: 4; Query (leader) PDB : 2YIC; Ligand: TPP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2yic.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback