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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
Ligand no: 1; Ligand: PML; Similar ligands found: 33
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 PLM 0.625 0.6
7 TDA 0.625 0.6
8 F15 0.625 0.6
9 EW8 0.625 0.6
10 DCR 0.625 0.6
11 DKA 0.625 0.6
12 X90 0.625 0.6
13 12H 0.625 0.73913
14 MYR 0.625 0.6
15 DAO 0.625 0.6
16 KNA 0.625 0.6
17 STE 0.625 0.6
18 F23 0.625 0.6
19 11A 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 SIN 0.5 0.789474
25 9J6 0.5 0.72
26 KTC 0.5 0.653846
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 UN1 0.413793 0.62963
33 11C 0.413793 0.62963
Ligand no: 2; Ligand: SCA; Similar ligands found: 140
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 IVC 0.860465 0.988506
9 3HC 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 MYA 0.837037 0.955556
20 UCC 0.837037 0.955556
21 MFK 0.837037 0.955556
22 5F9 0.837037 0.955556
23 DCC 0.837037 0.955556
24 ST9 0.837037 0.955556
25 SCO 0.834646 0.977012
26 FAQ 0.834586 0.977273
27 CO6 0.830769 0.977273
28 CMC 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 COA 0.80315 0.977012
43 0T1 0.80315 0.954545
44 1CZ 0.80292 0.988636
45 DCA 0.801587 0.932584
46 BYC 0.8 0.977273
47 COW 0.8 0.966292
48 IRC 0.8 0.988506
49 2KQ 0.8 0.977528
50 1GZ 0.8 0.966292
51 COF 0.8 0.934066
52 CS8 0.798561 0.945055
53 HDC 0.792857 0.955556
54 2CP 0.792593 0.966292
55 A1S 0.791045 0.955056
56 ETB 0.787402 0.9
57 FCX 0.78626 0.944444
58 AMX 0.784615 0.965517
59 MCD 0.781955 0.955056
60 2NE 0.776978 0.955556
61 CIC 0.776978 0.977273
62 FAM 0.772727 0.933333
63 4CA 0.768116 0.944444
64 HAX 0.766917 0.933333
65 1CV 0.760563 1
66 WCA 0.760563 0.955556
67 0FQ 0.758865 0.955056
68 4CO 0.758865 0.944444
69 CAJ 0.757353 0.955056
70 CA6 0.755556 0.867347
71 4KX 0.755245 0.945055
72 01A 0.753521 0.913979
73 MRR 0.75 0.955556
74 MRS 0.75 0.955556
75 NMX 0.75 0.884211
76 DAK 0.744828 0.945055
77 0ET 0.741259 0.934066
78 8Z2 0.739726 0.945055
79 CCQ 0.739437 0.934783
80 S0N 0.739437 0.955056
81 YE1 0.733813 0.94382
82 NHM 0.731034 0.934066
83 NHW 0.731034 0.934066
84 UOQ 0.731034 0.934066
85 UCA 0.729032 0.955556
86 HFQ 0.726027 0.934066
87 CA8 0.723404 0.886598
88 F8G 0.721854 0.935484
89 1HA 0.72 0.955556
90 NHQ 0.718121 0.965909
91 COT 0.710526 0.955056
92 01K 0.703947 0.955056
93 7L1 0.70073 0.966292
94 CA3 0.690323 0.955056
95 CA5 0.679245 0.913979
96 CO7 0.673611 0.977273
97 93P 0.664596 0.966292
98 93M 0.654545 0.966292
99 COD 0.651852 0.965517
100 PLM COA 0.638158 0.923077
101 COA PLM 0.638158 0.923077
102 HMG 0.625 0.965909
103 5TW 0.617143 0.914894
104 4BN 0.617143 0.914894
105 OXT 0.614943 0.914894
106 JBT 0.6 0.915789
107 BSJ 0.585227 0.945055
108 ASP ASP ASP ILE CMC NH2 0.558824 0.933333
109 191 0.544872 0.867347
110 PAP 0.540323 0.793103
111 SFC 0.505952 0.955556
112 RFC 0.505952 0.955556
113 PPS 0.503876 0.736842
114 ACE SER ASP ALY THR NH2 COA 0.497326 0.933333
115 A3P 0.491935 0.781609
116 0WD 0.476821 0.771739
117 PTJ 0.43662 0.873563
118 3AM 0.432 0.770115
119 SAP 0.425373 0.808989
120 AGS 0.425373 0.808989
121 PUA 0.425 0.802198
122 A22 0.42446 0.795455
123 A2D 0.418605 0.784091
124 PAJ 0.41844 0.885057
125 3OD 0.416667 0.827586
126 ATR 0.414815 0.781609
127 NA7 0.412587 0.83908
128 BA3 0.412214 0.784091
129 HEJ 0.410448 0.804598
130 ATP 0.410448 0.804598
131 AP5 0.409091 0.784091
132 B4P 0.409091 0.784091
133 ADP 0.409091 0.804598
134 48N 0.407895 0.811111
135 5FA 0.407407 0.804598
136 AQP 0.407407 0.804598
137 A2R 0.407143 0.816092
138 NJP 0.405063 0.788889
139 OAD 0.402778 0.827586
140 WAQ 0.4 0.862069
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: 57
This union binding pocket(no: 1) in the query (biounit: 1kgq.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 5SXS AMP 1.82482
2 3SHR CMP 1.82482
3 3IWK NAD 2.18978
4 5LX9 OLB 2.55474
5 5WS9 OXL 2.55474
6 4JJF N2I 2.55474
7 2D24 XYS XYS 3.28467
8 5C8W PCG 3.4965
9 2V9M CIT 3.64964
10 1LSH PLD 3.64964
11 4D52 GXL 4.0146
12 4OFG PCG 4.16667
13 5FUI APY 4.54545
14 2O66 FLC 5.18518
15 2EB5 OXL 5.61798
16 5DYO FLU 5.66038
17 4MOB ADP 5.83942
18 1KZL CRM 6.25
19 5UC4 83S 6.36364
20 4KU7 PCG 6.53595
21 6GE9 ACO 6.56934
22 1NE6 SP1 6.93431
23 5HZ9 5M8 7.40741
24 1LNX URI 7.40741
25 5UF1 FUC GAL NAG 8.09717
26 1J2Z SOG 8.14815
27 1MXG ACR 8.75912
28 6GNO XDI 8.88889
29 3MQG UDP UDP 9.89583
30 3MQG UDP 9.89583
31 3MQG U5P 9.89583
32 3MQG ACO 9.89583
33 3FS8 ACO 10.2564
34 3FS8 TDR 10.2564
35 1SSQ CYS 10.9489
36 2WLG SOP 11.1628
37 4M1U A2G MBG 12.8571
38 3PNA CMP 13.6364
39 2HYQ MAN MAN 17.2131
40 2GUD BMA 17.2131
41 2GUC MAN 17.2131
42 2NU5 NAG 17.2131
43 2HYR BGC GLC 17.2131
44 2GUD MAN 17.2131
45 2NUO BGC 17.2131
46 1KRR ACO 17.8832
47 4MZU COA 17.8832
48 1HV9 COA 18.6131
49 3TWD GOB 18.6131
50 4AAW R84 18.9781
51 3VBK COA 19.0244
52 4EA7 COA 19.3431
53 4EA7 JB2 19.3431
54 3I3X U22 21.1679
55 5T2Y 753 23.2323
56 2QIA U20 23.2824
57 4HZD COA 24.0876
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: 55
This union binding pocket(no: 4) in the query (biounit: 1kgq.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 5SXS AMP 1.82482
2 3SHR CMP 1.82482
3 3IWK NAD 2.18978
4 5LX9 OLB 2.55474
5 4JJF N2I 2.55474
6 2D24 XYS XYS 3.28467
7 5C8W PCG 3.4965
8 2V9M CIT 3.64964
9 1LSH PLD 3.64964
10 4D52 GXL 4.0146
11 4OFG PCG 4.16667
12 5FUI APY 4.54545
13 2EB5 OXL 5.61798
14 5DYO FLU 5.66038
15 4MOB ADP 5.83942
16 1KZL CRM 6.25
17 5UC4 83S 6.36364
18 4KU7 PCG 6.53595
19 6GE9 ACO 6.56934
20 1NE6 SP1 6.93431
21 5HZ9 5M8 7.40741
22 1LNX URI 7.40741
23 5UF1 FUC GAL NAG 8.09717
24 1J2Z SOG 8.14815
25 1MXG ACR 8.75912
26 6GNO XDI 8.88889
27 3MQG UDP UDP 9.89583
28 3MQG UDP 9.89583
29 3MQG U5P 9.89583
30 3MQG ACO 9.89583
31 3FS8 ACO 10.2564
32 3FS8 TDR 10.2564
33 1SSQ CYS 10.9489
34 2WLG SOP 11.1628
35 3PNA CMP 13.6364
36 2HYQ MAN MAN 17.2131
37 2GUD BMA 17.2131
38 2GUC MAN 17.2131
39 2NU5 NAG 17.2131
40 2HYR BGC GLC 17.2131
41 2GUD MAN 17.2131
42 2NUO BGC 17.2131
43 1KRR ACO 17.8832
44 4MZU COA 17.8832
45 1HV9 COA 18.6131
46 3TWD GOB 18.6131
47 4AAW R84 18.9781
48 3VBK COA 19.0244
49 3VBK 0FX 19.0244
50 4EA7 JB2 19.3431
51 4EA7 COA 19.3431
52 3I3X U22 21.1679
53 5T2Y 753 23.2323
54 2QIA U20 23.2824
55 4HZD COA 24.0876
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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