Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NPI A:301;
 Valid;
 none;
 submit data
175.182 C7 H13 N O4 C(CCC...
SCO A:302;
 Valid;
 none;
 submit data
850.557 C25 H41 N8 O19 P3 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
Ligand no: 1; Ligand: NPI; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 NPI 1 1
2 11C 0.677419 0.961538
3 UN1 0.677419 0.961538
4 DLY 0.575758 0.733333
5 API 0.566667 0.888889
6 DHH 0.558824 0.925926
7 LYS 0.558824 0.709677
8 DGL 0.53125 0.923077
9 GGL 0.53125 0.923077
10 GLU 0.53125 0.923077
11 ORN 0.515152 0.7
12 ABH 0.513514 0.625
13 REZ 0.511628 0.787879
14 6HN 0.5 0.619048
15 NLE 0.5 0.7
16 CBH 0.5 0.83871
17 SHR 0.488889 0.83871
18 26P 0.486486 0.862069
19 PML 0.482759 0.666667
20 0L1 0.464286 0.692308
21 ALY 0.463415 0.666667
22 2NP 0.461538 0.78125
23 5OY 0.459459 0.657895
24 ONH 0.459459 0.621622
25 2JJ 0.459459 0.657895
26 EXY 0.452381 0.685714
27 DNN 0.45 0.6875
28 6CL 0.447368 0.857143
29 DGN 0.441176 0.766667
30 GLN 0.441176 0.766667
31 DAB 0.4375 0.625
32 HSE 0.4375 0.709677
33 CIR 0.435897 0.621622
34 KAP 0.435897 0.741935
35 DSD 0.431818 0.657895
36 NVA 0.424242 0.689655
37 HCS 0.424242 0.666667
38 AZ1 0.419355 0.642857
39 3O3 0.418605 0.787879
40 ONL 0.416667 0.766667
41 IKT 0.409091 0.766667
42 DAS 0.40625 0.785714
43 ASP 0.40625 0.785714
44 5CT 0.404255 0.666667
45 ACA 0.4 0.666667
Ligand no: 2; Ligand: SCO; Similar ligands found: 206
No: Ligand ECFP6 Tc MDL keys Tc
1 SCO 1 1
2 CMX 0.882353 1
3 COA 0.864407 0.976744
4 0T1 0.864407 0.976744
5 DCA 0.863248 0.954023
6 SCD 0.854839 1
7 ETB 0.847458 0.920455
8 FCX 0.844262 0.965909
9 COS 0.842975 0.954545
10 CAO 0.842975 0.94382
11 AMX 0.842975 0.988235
12 30N 0.842975 0.893617
13 KGP 0.83871 0.865979
14 YZS 0.83871 0.865979
15 SCA 0.834646 0.977012
16 MLC 0.833333 0.977012
17 CMC 0.832 0.977012
18 FAM 0.829268 0.954545
19 ACO 0.829268 0.94382
20 3CP 0.828125 0.977012
21 MCD 0.824 0.977012
22 CA6 0.824 0.865979
23 OXK 0.824 0.977012
24 HAX 0.822581 0.954545
25 KGJ 0.818898 0.893617
26 S0N 0.816794 0.977012
27 3KK 0.816 0.954545
28 FYN 0.816 0.976744
29 YE1 0.8125 0.965517
30 COK 0.809524 0.954545
31 SOP 0.809524 0.954545
32 2CP 0.806202 0.965909
33 CO6 0.80315 0.954545
34 1VU 0.80315 0.94382
35 NMX 0.80315 0.903226
36 GRA 0.801527 0.977012
37 HGG 0.8 0.977012
38 2KQ 0.8 0.955056
39 MCA 0.79845 0.965909
40 2MC 0.796875 0.913043
41 CAJ 0.796875 0.977012
42 BCA 0.793893 0.94382
43 YXS 0.792308 0.865979
44 YXR 0.792308 0.865979
45 BCO 0.790698 0.954545
46 IVC 0.790698 0.965517
47 1HE 0.790698 0.933333
48 3HC 0.790698 0.965517
49 A1S 0.790698 0.954545
50 BYC 0.78626 0.954545
51 COW 0.78626 0.94382
52 LCV 0.784615 0.876289
53 SO5 0.784615 0.876289
54 COO 0.784615 0.954545
55 CAA 0.784615 0.965517
56 TGC 0.781955 0.965909
57 MC4 0.778626 0.903226
58 CIC 0.776119 0.977012
59 1CZ 0.776119 0.965909
60 IRC 0.772727 0.965517
61 CA8 0.772727 0.865979
62 COF 0.772727 0.933333
63 KGA 0.772727 0.904255
64 1GZ 0.772727 0.94382
65 KFV 0.772727 0.875
66 4CA 0.766917 0.94382
67 FAQ 0.766917 0.954545
68 2NE 0.762963 0.933333
69 HXC 0.761194 0.933333
70 1CV 0.759124 0.977012
71 CO8 0.75 0.933333
72 5F9 0.744526 0.933333
73 ST9 0.744526 0.933333
74 MYA 0.744526 0.933333
75 4CO 0.744526 0.94382
76 0FQ 0.744526 0.954545
77 DCC 0.744526 0.933333
78 MFK 0.744526 0.933333
79 UCC 0.744526 0.933333
80 4KX 0.741007 0.923077
81 0ET 0.73913 0.933333
82 01A 0.73913 0.913043
83 CS8 0.733813 0.923077
84 WCA 0.733813 0.933333
85 J5H 0.730496 0.954545
86 UOQ 0.728571 0.933333
87 HDC 0.728571 0.933333
88 NHM 0.728571 0.933333
89 NHW 0.728571 0.933333
90 MRS 0.723404 0.933333
91 HFQ 0.723404 0.933333
92 MRR 0.723404 0.933333
93 YNC 0.71831 0.94382
94 DAK 0.71831 0.923077
95 8Z2 0.713287 0.923077
96 1HA 0.705479 0.933333
97 NHQ 0.703448 0.965517
98 COD 0.698413 0.965116
99 F8G 0.695946 0.913979
100 01K 0.689189 0.954545
101 COT 0.684564 0.954545
102 CCQ 0.676056 0.913043
103 CA3 0.675497 0.954545
104 7L1 0.671642 0.94382
105 93P 0.660256 0.965909
106 CA5 0.653846 0.913043
107 UCA 0.649682 0.933333
108 CO7 0.64539 0.954545
109 N9V 0.641379 0.922222
110 93M 0.639752 0.965909
111 COA FLC 0.637037 0.942529
112 OXT 0.6 0.893617
113 5TW 0.593023 0.893617
114 4BN 0.593023 0.893617
115 BSJ 0.588235 0.944444
116 PAP 0.582609 0.811765
117 JBT 0.576271 0.894737
118 HMG 0.565789 0.943182
119 PLM COA 0.558442 0.901099
120 COA PLM 0.558442 0.901099
121 ASP ASP ASP ILE CMC NH2 0.532934 0.932584
122 A3P 0.530435 0.8
123 PPS 0.528926 0.734043
124 0WD 0.507042 0.788889
125 SFC 0.487805 0.933333
126 RFC 0.487805 0.933333
127 191 0.487179 0.846939
128 ACE SER ASP ALY THR NH2 COA 0.472826 0.932584
129 PTJ 0.466165 0.894118
130 3AM 0.465517 0.788235
131 HQG 0.457364 0.835294
132 A22 0.453846 0.813953
133 PUA 0.450331 0.820225
134 A2D 0.45 0.802326
135 PAJ 0.44697 0.905882
136 ATR 0.444444 0.8
137 3OD 0.444444 0.847059
138 AGS 0.444444 0.786517
139 SAP 0.444444 0.786517
140 9BG 0.439189 0.788889
141 ADP 0.439024 0.823529
142 J4G 0.437037 0.870588
143 2A5 0.436508 0.847059
144 A2R 0.435115 0.835294
145 8LE 0.434109 0.870588
146 48N 0.433566 0.829545
147 BA3 0.430894 0.802326
148 NA7 0.42963 0.858824
149 OAD 0.42963 0.847059
150 NJP 0.42953 0.806818
151 F2R 0.42953 0.886364
152 HEJ 0.428571 0.823529
153 ATP 0.428571 0.823529
154 B4P 0.427419 0.802326
155 AP5 0.427419 0.802326
156 WAQ 0.426471 0.882353
157 APR 0.425197 0.823529
158 AQP 0.425197 0.823529
159 5FA 0.425197 0.823529
160 AR6 0.425197 0.823529
161 AN2 0.424 0.813953
162 8LQ 0.421053 0.858824
163 M33 0.420635 0.813953
164 9X8 0.419118 0.806818
165 KG4 0.417323 0.825581
166 SRP 0.416667 0.858824
167 ANP 0.415385 0.804598
168 YLB 0.414966 0.930233
169 ADQ 0.414815 0.825581
170 AMO 0.414815 0.858824
171 YLP 0.413793 0.908046
172 TXA 0.413043 0.837209
173 AT4 0.412698 0.795455
174 5AL 0.412214 0.835294
175 APU 0.412162 0.786517
176 PAX 0.411392 0.793478
177 7D3 0.41129 0.793103
178 AD9 0.410853 0.804598
179 ODP 0.410596 0.78022
180 25L 0.410072 0.813953
181 CA0 0.409449 0.825581
182 7D4 0.409449 0.793103
183 ATF 0.409091 0.795455
184 A A A 0.408759 0.813953
185 A2P 0.408 0.788235
186 8QN 0.407407 0.835294
187 NDP 0.406667 0.788889
188 ACP 0.40625 0.825581
189 8LH 0.406015 0.858824
190 ACQ 0.40458 0.825581
191 A1R 0.404412 0.882353
192 ATP A A A 0.404255 0.770115
193 ATP A 0.404255 0.770115
194 1ZZ 0.402878 0.863636
195 NB8 0.402878 0.829545
196 BIS 0.402878 0.818182
197 FYA 0.402878 0.813953
198 AMP 0.401639 0.8
199 A 0.401639 0.8
200 00A 0.40146 0.777778
201 AHX 0.40146 0.829545
202 DLL 0.40146 0.813953
203 XAH 0.401408 0.863636
204 DND 0.401361 0.816092
205 NXX 0.401361 0.816092
206 DQV 0.4 0.813953
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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