Receptor
PDB id Resolution Class Description Source Keywords
1KGT 2.3 Å EC: 2.3.1.117 CRYSTAL STRUCTURE OF TETRAHYDRODIPICOLINATE N-SUCCINYLTRANSF COMPLEX WITH PIMELATE AND SUCCINYL-COA MYCOBACTERIUM BOVIS LEFT-HANDED PARALLEL BETA HELIX TRANSFERASE
Ref.: ACYL GROUP SPECIFICITY AT THE ACTIVE SITE OF TETRAHYDRIDIPICOLINATE N-SUCCINYLTRANSFERASE. PROTEIN SCI. V. 11 974 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PML A:301;
Valid;
none;
submit data
160.168 C7 H12 O4 C(CCC...
SCA A:302;
Valid;
none;
submit data
867.607 C25 H40 N7 O19 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KGQ 2 Å EC: 2.3.1.117 CRYSTAL STRUCTURE OF TETRAHYDRODIPICOLINATE N-SUCCINYLTRANSF COMPLEX WITH L-2-AMINOPIMELATE AND SUCCINAMIDE-COA MYCOBACTERIUM BOVIS LEFT-HANDED PARALLEL BETA HELIX TRANSFERASE
Ref.: ACYL GROUP SPECIFICITY AT THE ACTIVE SITE OF TETRAHYDRIDIPICOLINATE N-SUCCINYLTRANSFERASE. PROTEIN SCI. V. 11 974 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KGT - SCA C25 H40 N7 O19 P3 S CC(C)(CO[P....
2 3TDT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1KGQ - SCO C25 H41 N8 O19 P3 CC(C)(CO[P....
4 2TDT - NPI C7 H13 N O4 C(CCC(=O)O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1KGT - SCA C25 H40 N7 O19 P3 S CC(C)(CO[P....
2 3TDT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1KGQ - SCO C25 H41 N8 O19 P3 CC(C)(CO[P....
4 2TDT - NPI C7 H13 N O4 C(CCC(=O)O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1KGT - SCA C25 H40 N7 O19 P3 S CC(C)(CO[P....
2 3TDT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1KGQ - SCO C25 H41 N8 O19 P3 CC(C)(CO[P....
4 2TDT - NPI C7 H13 N O4 C(CCC(=O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PML; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 PML 1 1
2 AZ1 0.833333 0.95
3 0L1 0.764706 0.947368
4 SHV 0.681818 0.625
5 OCA 0.652174 0.6
6 11A 0.625 0.6
7 12H 0.625 0.73913
8 KNA 0.625 0.6
9 DCR 0.625 0.6
10 EW8 0.625 0.6
11 MYR 0.625 0.6
12 DAO 0.625 0.6
13 PLM 0.625 0.6
14 F23 0.625 0.6
15 TDA 0.625 0.6
16 STE 0.625 0.6
17 X90 0.625 0.6
18 DKA 0.625 0.6
19 F15 0.625 0.6
20 BRC 0.6 0.652174
21 SHO 0.590909 0.727273
22 GUA 0.578947 0.894737
23 KAP 0.551724 0.62069
24 KTC 0.5 0.653846
25 9J6 0.5 0.72
26 SIN 0.5 0.789474
27 NPI 0.482759 0.666667
28 MYZ 0.46875 0.6
29 OOG 0.423077 0.809524
30 ODD 0.416667 0.615385
31 IKT 0.416667 0.703704
32 CWL 0.416667 0.703704
33 11C 0.413793 0.62963
34 UN1 0.413793 0.62963
Ligand no: 2; Ligand: SCA; Similar ligands found: 166
No: Ligand ECFP6 Tc MDL keys Tc
1 SCA 1 1
2 GRA 0.899225 1
3 1HE 0.889764 0.955556
4 BCO 0.889764 0.977273
5 MLC 0.889764 1
6 1VU 0.874016 0.966292
7 HGG 0.869231 1
8 3HC 0.860465 0.988506
9 IVC 0.860465 0.988506
10 ACO 0.857143 0.966292
11 HXC 0.856061 0.955556
12 CAA 0.853846 0.988506
13 OXK 0.851562 1
14 TGC 0.849624 0.988636
15 3KK 0.84375 0.977273
16 CO8 0.843284 0.955556
17 COS 0.84127 0.955056
18 CAO 0.84127 0.944444
19 MFK 0.837037 0.955556
20 MYA 0.837037 0.955556
21 5F9 0.837037 0.955556
22 DCC 0.837037 0.955556
23 ST9 0.837037 0.955556
24 UCC 0.837037 0.955556
25 SCO 0.834646 0.977012
26 FAQ 0.834586 0.977273
27 CMC 0.830769 0.977273
28 CO6 0.830769 0.977273
29 MCA 0.825758 0.988636
30 2MC 0.824427 0.934783
31 CMX 0.820312 0.977012
32 FYN 0.815385 0.977012
33 3CP 0.813433 0.977273
34 30N 0.8125 0.894737
35 COO 0.81203 0.977273
36 SCD 0.810606 0.977012
37 SOP 0.80916 0.955056
38 COK 0.80916 0.955056
39 BCA 0.807407 0.966292
40 YNC 0.807143 0.966292
41 MC4 0.80597 0.924731
42 YXS 0.80597 0.886598
43 YXR 0.80597 0.886598
44 COA 0.80315 0.977012
45 0T1 0.80315 0.954545
46 1CZ 0.80292 0.988636
47 DCA 0.801587 0.932584
48 BYC 0.8 0.977273
49 2KQ 0.8 0.977528
50 1GZ 0.8 0.966292
51 COF 0.8 0.934066
52 KFV 0.8 0.895833
53 IRC 0.8 0.988506
54 COW 0.8 0.966292
55 CS8 0.798561 0.945055
56 HDC 0.792857 0.955556
57 2CP 0.792593 0.966292
58 A1S 0.791045 0.955056
59 ETB 0.787402 0.9
60 FCX 0.78626 0.944444
61 AMX 0.784615 0.965517
62 MCD 0.781955 0.955056
63 CIC 0.776978 0.977273
64 2NE 0.776978 0.955556
65 FAM 0.772727 0.933333
66 4CA 0.768116 0.944444
67 HAX 0.766917 0.933333
68 WCA 0.760563 0.955556
69 1CV 0.760563 1
70 4CO 0.758865 0.944444
71 0FQ 0.758865 0.955056
72 CAJ 0.757353 0.955056
73 CA6 0.755556 0.867347
74 KGP 0.755556 0.886598
75 YZS 0.755556 0.886598
76 4KX 0.755245 0.945055
77 01A 0.753521 0.913979
78 MRR 0.75 0.955556
79 NMX 0.75 0.884211
80 MRS 0.75 0.955556
81 J5H 0.744828 0.977273
82 DAK 0.744828 0.945055
83 0ET 0.741259 0.934066
84 8Z2 0.739726 0.945055
85 CCQ 0.739437 0.934783
86 S0N 0.739437 0.955056
87 KGJ 0.73913 0.875
88 LCV 0.733813 0.896907
89 YE1 0.733813 0.94382
90 SO5 0.733813 0.896907
91 NHM 0.731034 0.934066
92 UOQ 0.731034 0.934066
93 NHW 0.731034 0.934066
94 UCA 0.729032 0.955556
95 HFQ 0.726027 0.934066
96 CA8 0.723404 0.886598
97 KGA 0.723404 0.885417
98 F8G 0.721854 0.935484
99 1HA 0.72 0.955556
100 NHQ 0.718121 0.965909
101 COT 0.710526 0.955056
102 01K 0.703947 0.955056
103 7L1 0.70073 0.966292
104 CA3 0.690323 0.955056
105 CA5 0.679245 0.913979
106 BUA COA 0.673611 0.94382
107 CO7 0.673611 0.977273
108 RMW 0.66875 0.955556
109 93P 0.664596 0.966292
110 93M 0.654545 0.966292
111 COD 0.651852 0.965517
112 6NA COA 0.651007 0.923077
113 N9V 0.646667 0.944444
114 X90 COA 0.638158 0.923077
115 DCR COA 0.638158 0.923077
116 EO3 COA 0.638158 0.923077
117 DAO COA 0.638158 0.923077
118 DKA COA 0.638158 0.923077
119 PLM COA 0.638158 0.923077
120 MYR COA 0.638158 0.923077
121 HMG 0.625 0.965909
122 4BN 0.617143 0.914894
123 5TW 0.617143 0.914894
124 OXT 0.614943 0.914894
125 JBT 0.6 0.915789
126 COA FLC 0.597222 0.943182
127 BSJ 0.585227 0.945055
128 ASP ASP ASP ILE NH2 CMC 0.558824 0.933333
129 PAP 0.540323 0.793103
130 RFC 0.505952 0.955556
131 SFC 0.505952 0.955556
132 PPS 0.503876 0.736842
133 MET VAL ASN ALA CMC 0.502703 0.912088
134 ACE SER ASP ALY THR NH2 COA 0.497326 0.933333
135 A3P 0.491935 0.781609
136 0WD 0.476821 0.771739
137 ACE MET LEU GLY PRO NH2 COA 0.469697 0.912088
138 5AD NJS 0.458101 0.934783
139 PTJ 0.43662 0.873563
140 3AM 0.432 0.770115
141 AGS 0.425373 0.808989
142 PUA 0.425 0.802198
143 A22 0.42446 0.795455
144 A2D 0.418605 0.784091
145 PAJ 0.41844 0.885057
146 HQG 0.417266 0.816092
147 3OD 0.416667 0.827586
148 ATR 0.414815 0.781609
149 UBG 0.414773 0.826087
150 9BG 0.414013 0.771739
151 NA7 0.412587 0.83908
152 BA3 0.412214 0.784091
153 HEJ 0.410448 0.804598
154 ATP 0.410448 0.804598
155 B4P 0.409091 0.784091
156 ADP 0.409091 0.804598
157 AP5 0.409091 0.784091
158 48N 0.407895 0.811111
159 5FA 0.407407 0.804598
160 AQP 0.407407 0.804598
161 A2R 0.407143 0.816092
162 8LE 0.405797 0.850575
163 NJP 0.405063 0.788889
164 OAD 0.402778 0.827586
165 WAQ 0.4 0.862069
166 J4G 0.4 0.850575
Similar Ligands (3D)
Ligand no: 1; Ligand: PML; Similar ligands found: 234
No: Ligand Similarity coefficient
1 RES 1.0000
2 GVA 0.9936
3 TEG 0.9610
4 4DI 0.9594
5 MLY 0.9585
6 DHH 0.9518
7 6HN 0.9477
8 CIR 0.9450
9 GGB 0.9449
10 ILO 0.9432
11 ARG 0.9432
12 4TB 0.9421
13 IAR 0.9410
14 DAR 0.9410
15 011 0.9394
16 8AC 0.9392
17 LYS 0.9328
18 SPD 0.9316
19 26P 0.9316
20 EXY 0.9311
21 MLZ 0.9311
22 CLT 0.9284
23 WT2 0.9275
24 4JK 0.9272
25 LPB 0.9260
26 LPA 0.9258
27 HC4 0.9258
28 KPC 0.9250
29 7XA 0.9240
30 ENV 0.9239
31 XRX 0.9236
32 AKG 0.9234
33 LVD 0.9233
34 ENW 0.9223
35 OYA 0.9221
36 AHN 0.9221
37 7BC 0.9221
38 VUR 0.9211
39 ODI 0.9186
40 JX7 0.9185
41 GRQ 0.9166
42 OC9 0.9166
43 ABH 0.9159
44 58X 0.9158
45 NNH 0.9152
46 DLY 0.9147
47 AG2 0.9147
48 HPL 0.9144
49 HAR 0.9144
50 LUQ 0.9132
51 M3L 0.9131
52 N6C 0.9127
53 Q06 0.9127
54 DIA 0.9125
55 ZZU 0.9118
56 GGG 0.9113
57 Z70 0.9113
58 5TO 0.9111
59 D10 0.9108
60 N8C 0.9104
61 NMM 0.9100
62 KDG 0.9100
63 1HS 0.9097
64 M1T 0.9089
65 2NP 0.9078
66 6FG 0.9078
67 6C8 0.9078
68 NOT 0.9076
69 FB6 0.9076
70 XI7 0.9070
71 NSD 0.9059
72 6XA 0.9052
73 B3M 0.9040
74 HPN 0.9039
75 P81 0.9034
76 64Z 0.9034
77 PJL 0.9030
78 FXY 0.9029
79 ACA 0.9019
80 AE3 0.9018
81 2FM 0.9018
82 API 0.9010
83 MF3 0.9009
84 SLZ 0.9005
85 SB7 0.8997
86 DIR 0.8991
87 4ZD 0.8990
88 AZM 0.8984
89 TCA 0.8982
90 ALY 0.8982
91 GLY GLY GLY 0.8981
92 KQY 0.8980
93 AHL 0.8978
94 PRO GLY 0.8978
95 GB5 0.8974
96 3YP 0.8969
97 NWH 0.8969
98 CUW 0.8964
99 FOM 0.8963
100 S8V 0.8963
101 MHN 0.8962
102 1PS 0.8962
103 ONH 0.8959
104 37E 0.8959
105 2JJ 0.8957
106 5OY 0.8957
107 S2C 0.8952
108 CXP 0.8945
109 O45 0.8944
110 6C9 0.8942
111 1N5 0.8939
112 DLT 0.8934
113 9YT 0.8934
114 DHC 0.8933
115 HRG 0.8922
116 2J3 0.8918
117 DNN 0.8917
118 5PV 0.8916
119 F98 0.8910
120 EGV 0.8904
121 XOG 0.8902
122 P93 0.8902
123 IVL 0.8901
124 HJD 0.8886
125 HPO 0.8885
126 NMH 0.8884
127 HGA 0.8883
128 6C4 0.8879
129 HSA 0.8873
130 BL0 0.8865
131 L06 0.8864
132 11X 0.8863
133 IJ6 0.8862
134 6C5 0.8859
135 SS9 0.8859
136 KLS 0.8858
137 DZA 0.8857
138 A5P 0.8851
139 E8U 0.8843
140 MGB 0.8839
141 DXP 0.8834
142 M3P 0.8834
143 7UC 0.8833
144 650 0.8831
145 OKP 0.8828
146 KPV 0.8825
147 DA3 0.8820
148 5LD 0.8818
149 DA2 0.8818
150 OJD 0.8813
151 BCH 0.8809
152 7OD 0.8793
153 DHM 0.8791
154 DER 0.8788
155 5AB 0.8787
156 PAU 0.8785
157 DDW 0.8779
158 PMV 0.8778
159 RGP 0.8776
160 HNE 0.8766
161 SSC 0.8758
162 3GZ 0.8751
163 7O4 0.8750
164 PBN 0.8748
165 4TP 0.8747
166 Q9Z 0.8746
167 5DL 0.8744
168 16D 0.8744
169 NF3 0.8741
170 JF5 0.8740
171 DXG 0.8737
172 3KJ 0.8734
173 7C3 0.8733
174 8SZ 0.8729
175 DEZ 0.8723
176 GLR 0.8717
177 4YZ 0.8716
178 3H2 0.8713
179 KLE 0.8711
180 IPR 0.8705
181 P80 0.8705
182 SZ7 0.8704
183 TBJ 0.8701
184 BGT 0.8699
185 I58 0.8699
186 QFJ 0.8694
187 IPE 0.8691
188 TZP 0.8691
189 N9J 0.8686
190 OCT 0.8683
191 3OL 0.8677
192 SSB 0.8670
193 PG0 0.8668
194 3XH 0.8667
195 DMA 0.8665
196 1X4 0.8661
197 DED 0.8661
198 5XA 0.8660
199 NTU 0.8658
200 LX1 0.8651
201 HLP 0.8649
202 3VQ 0.8646
203 R10 0.8642
204 PC 0.8640
205 REG 0.8636
206 LXP 0.8635
207 J4K 0.8634
208 NFZ 0.8629
209 A51 0.8628
210 0QA 0.8624
211 5KJ 0.8621
212 5RP 0.8619
213 492 0.8608
214 R5P 0.8607
215 D4G 0.8606
216 VFG 0.8598
217 BSA 0.8597
218 J9Y 0.8588
219 9GB 0.8587
220 6MW 0.8581
221 U4G 0.8580
222 6FR 0.8575
223 GHQ 0.8573
224 3OM 0.8570
225 3CX 0.8568
226 1H1 0.8562
227 PUE 0.8556
228 5H6 0.8555
229 2O8 0.8552
230 X1R 0.8552
231 BHL 0.8546
232 DST 0.8535
233 MZM 0.8518
234 1KJ 0.8516
Ligand no: 2; Ligand: SCA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KGQ; Ligand: NPI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1kgq.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KGQ; Ligand: NPI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1kgq.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1KGQ; Ligand: NPI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1kgq.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1KGQ; Ligand: SCO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1kgq.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1KGQ; Ligand: SCO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1kgq.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1KGQ; Ligand: SCO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1kgq.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
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