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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: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
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 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
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 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Ligand no: 2; Ligand: TPP; Similar ligands found: 47
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 AUJ 0.55914 0.921053
13 N1T 0.556818 0.985714
14 FTP 0.551724 0.835616
15 THV 0.548387 0.958904
16 TPW 0.546512 0.9
17 WWF 0.542553 0.933333
18 TD6 0.540816 0.921053
19 THY 0.536842 0.945946
20 TOG 0.536082 0.921053
21 TDL 0.53125 0.897436
22 THW 0.530612 0.958904
23 TD8 0.53 0.921053
24 TD9 0.53 0.921053
25 TDK 0.525773 0.921053
26 D7K 0.490566 0.909091
27 S1T 0.489362 0.887324
28 R1T 0.489362 0.887324
29 TPU 0.483146 0.842105
30 5SR 0.479167 0.945205
31 T6F 0.476636 0.897436
32 T5X 0.476636 0.897436
33 1U0 0.474227 0.84
34 8PA 0.459459 0.945946
35 8FL 0.457447 0.894737
36 8EO 0.457447 0.92
37 TZD 0.451613 0.883117
38 O2T 0.45098 0.909091
39 TDM 0.443299 0.894737
40 8EL 0.442105 0.894737
41 G8G 0.44086 0.805195
42 TDN 0.415842 0.871795
43 THD 0.411765 0.839506
44 8N9 0.411765 0.839506
45 MP5 0.407895 0.676056
46 TD7 0.40566 0.85
47 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 with APoc: 99
This union binding pocket(no: 1) in the query (biounit: 2yic.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2X7J TPP 0.827815
2 1R9J TPP 1.04012
3 2RG0 CBI 1.39535
4 3IAE D7K 1.40351
5 2UZ1 TPP 1.42096
6 1SO2 666 1.42857
7 5ND5 TPP 1.44509
8 5XU2 TPP 1.57819
9 5XU2 8EL 1.57819
10 5XU2 F6R 1.57819
11 1T9D P22 1.62482
12 1T9D FAD 1.62482
13 1T9D PYD 1.62482
14 1T9D 1MM 1.62482
15 1T9D P25 1.62482
16 5WKC TP9 1.62482
17 5WKC AUJ 1.62482
18 2NXW TPP 1.76991
19 1QPB TPP 1.7762
20 1QPB PYM 1.7762
21 2R5N R5P 1.79372
22 2R5N RP5 1.79372
23 2R5N TPP 1.79372
24 3AHC TPP 1.89349
25 5SWI BMA 1.95258
26 5E9G GLV 1.96429
27 5INJ 6C7 1.97531
28 3K6V CIT 1.9774
29 4UOZ GLA 2.01439
30 3AI7 TPP 2.04573
31 2DPY ADP 2.05479
32 1Q19 SSC 2.18688
33 1FUI FOC 2.19966
34 1TKB N1T 2.50737
35 1RP7 TZD 2.53456
36 2O1S TDP 2.73752
37 5B47 TPP 2.96053
38 5WZE PRO 3.09735
39 1OZH HE3 3.18021
40 1YBH P22 3.22034
41 1ITZ TPP 3.25926
42 4D1J DGJ 3.33333
43 2VBF TPP 3.34101
44 1A99 PUT 3.48837
45 3JU6 ARG 3.51351
46 3ITJ CIT 3.5503
47 3UDG TMP 3.65448
48 4D5G FAD 3.73514
49 4D5G TPP 3.73514
50 2VWT PYR 3.74532
51 3LLZ GAL NGA 3.7594
52 5ESO ISC 3.83275
53 5ESO TDP 3.83275
54 1ZPD DPX 4.0493
55 4KXV TDP DX5 4.08163
56 2VK4 TPP 4.08526
57 2DW7 SRT 4.11311
58 5NM7 GLY 4.13534
59 6F5U CQN 4.16667
60 6C4A PYR 4.52489
61 4MPO AMP 4.57516
62 3SE5 ANP 4.87805
63 3SCH TB6 5.05051
64 2BWA GLC BGC 5.28634
65 4NTO 1PW 5.31401
66 3P7G MAN 5.47945
67 1YKD CMP 5.52764
68 1DMY AZM 5.64516
69 1RRC ADP 5.98007
70 4KVL PLM 6.11916
71 1VKJ A3P 6.31579
72 5AIG VPR 6.4
73 2C31 TZD 6.8662
74 2C31 ADP 6.8662
75 4RJK TDL 7.18039
76 4RJK TPP 7.18039
77 3HWW AKG 7.55396
78 2IHU TP9 8.20244
79 1UPA TPP 8.20244
80 2IHT TPP 8.20244
81 5GZZ GSH 8.25688
82 1GXU 2HP 8.79121
83 2P7Q GG6 9.77444
84 5J3R GSH 9.85222
85 4B5W PYR 10.9375
86 4J6W CTP 10.9756
87 4Y0X ADP 11.4667
88 4DS8 A8S 11.6618
89 3EYA TDP 12.9326
90 3EXH TPP 13.6126
91 5U75 SIA GAL NDG FUC 14.2857
92 2OZL TPP 15.0685
93 1OLS TDP 16.6667
94 1RVV INI 16.8831
95 1UMD TDP COI 19.4444
96 3DVA TPW 22.7642
97 1W85 TDP 22.8261
98 1QS0 TDP 26.3314
99 5E5U MLI 29.1667
Pocket No.: 2; Query (leader) PDB : 2YIC; Ligand: TPP; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 2yic.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1IGW PYR 1.6129
2 2OG2 MLI 3.06407
3 3JYY PPV 3.83275
4 3GQT UFO 4.01003
5 5B0I BOG 4.95627
6 2AWN ADP 6.03675
7 2RDG NDG FUC SIA GAL 6.12245
8 5L8N 6RQ 6.25
9 1MEX RAC 6.51163
10 5KXE 6Y2 7.40741
11 5A96 GTP 7.63052
12 3SQG COM 9.319
13 4CNO 9PY 11.1111
Pocket No.: 3; Query (leader) PDB : 2YIC; Ligand: TPP; Similar sites found with APoc: 13
This union binding pocket(no: 3) in the query (biounit: 2yic.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1KC7 PPR 1.95853
2 6GPA GAL 2.2293
3 3TTY GLA 2.51852
4 5CPR 539 2.61194
5 2PHT MAN MAN MAN BMA MAN 3.1746
6 2QS8 MET 3.82775
7 3TTN SPD 4.41176
8 2NZ5 226 6.77966
9 5TG5 JW8 6.93878
10 4CSD MFU 6.98529
11 1CBK ROI 7.5
12 2QX0 PH2 16.3522
13 6F7X MFU 16.6667
Pocket No.: 4; Query (leader) PDB : 2YIC; Ligand: TPP; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 2yic.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4OPC FDA 2.42826
2 3FW3 ETS 2.63158
3 1Q8Q MAN MMA 3.1746
4 5MOB A8S 3.87931
5 3G6M CFF 5.17241
6 4I4S LAT 5.47945
7 2W9S TOP 6.21118
8 2J5V PCA 8.17439
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