Receptor
PDB id Resolution Class Description Source Keywords
2GCE 1.85 Å EC: 5.1.99.4 THE 1,1-PROTON TRANSFER REACTION MECHANISM BY ALPHA-METHYLAC RACEMASE IS CATALYZED BY AN ASPARTATE/HISTIDINE PAIR AND INS MOOTH, METHIONINE-RICH SURFACE FOR BINDING THE FATTY ACYL MYCOBACTERIUM TUBERCULOSIS ALPHA-METHYLACYL-COA RACEMASE RACEMASE COA TRANSFERASE PRTRANSFER COENZYME A ISOMERASE
Ref.: THE CATALYSIS OF THE 1,1-PROTON TRANSFER BY ALPHA-METHYL-ACYL-COA RACEMASE IS COUPLED TO A MOVE THE FATTY ACYL MOIETY OVER A HYDROPHOBIC, METHIONIN SURFACE J.MOL.BIOL. V. 367 1145 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RFC A:2751;
B:2752;
C:2753;
D:2754;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 24.5 uM
956.808 C34 H53 N7 O17 P3 S CC(C)...
SFC A:1751;
B:1752;
C:1753;
D:1754;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 24.5 uM
956.808 C34 H53 N7 O17 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GCE 1.85 Å EC: 5.1.99.4 THE 1,1-PROTON TRANSFER REACTION MECHANISM BY ALPHA-METHYLAC RACEMASE IS CATALYZED BY AN ASPARTATE/HISTIDINE PAIR AND INS MOOTH, METHIONINE-RICH SURFACE FOR BINDING THE FATTY ACYL MYCOBACTERIUM TUBERCULOSIS ALPHA-METHYLACYL-COA RACEMASE RACEMASE COA TRANSFERASE PRTRANSFER COENZYME A ISOMERASE
Ref.: THE CATALYSIS OF THE 1,1-PROTON TRANSFER BY ALPHA-METHYL-ACYL-COA RACEMASE IS COUPLED TO A MOVE THE FATTY ACYL MOIETY OVER A HYDROPHOBIC, METHIONIN SURFACE J.MOL.BIOL. V. 367 1145 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YIM Kd = 120 uM MC4 C26 H41 N7 O18 P3 S C/C(=C([O-....
2 2GD6 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2GCI - MRR C36 H64 N7 O17 P3 S CCCCCCCCCC....
4 2GD0 - MRS C36 H64 N7 O17 P3 S CCCCCCCCCC....
5 2GD2 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
6 2GCE Kd = 24.5 uM RFC C34 H53 N7 O17 P3 S CC(C)Cc1cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YIM Kd = 120 uM MC4 C26 H41 N7 O18 P3 S C/C(=C([O-....
2 2GD6 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2GCI - MRR C36 H64 N7 O17 P3 S CCCCCCCCCC....
4 2GD0 - MRS C36 H64 N7 O17 P3 S CCCCCCCCCC....
5 2GD2 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
6 2GCE Kd = 24.5 uM RFC C34 H53 N7 O17 P3 S CC(C)Cc1cc....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YIM Kd = 120 uM MC4 C26 H41 N7 O18 P3 S C/C(=C([O-....
2 2GD6 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2GCI - MRR C36 H64 N7 O17 P3 S CCCCCCCCCC....
4 2GD0 - MRS C36 H64 N7 O17 P3 S CCCCCCCCCC....
5 2GD2 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
6 2GCE Kd = 24.5 uM RFC C34 H53 N7 O17 P3 S CC(C)Cc1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RFC; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 RFC 1 1
2 SFC 1 1
3 MDE 0.567416 0.956522
4 MCA 0.565217 0.966667
5 IRC 0.558282 0.966292
6 CO6 0.55625 0.977528
7 191 0.555556 0.887755
8 3KK 0.534162 0.977528
9 ACO 0.53125 0.966667
10 OXK 0.530864 0.955556
11 IVC 0.530488 0.966292
12 3HC 0.521212 0.966292
13 BCO 0.521212 0.955556
14 MRS 0.520231 0.956044
15 MRR 0.520231 0.956044
16 CAO 0.51875 0.923913
17 COS 0.51875 0.934066
18 1VU 0.518293 0.966667
19 2MC 0.515152 0.935484
20 MLC 0.512048 0.955556
21 A1S 0.512048 0.934066
22 1HE 0.512048 0.934783
23 1GZ 0.511905 0.945055
24 COO 0.508982 0.955556
25 CAA 0.508982 0.966292
26 FAQ 0.508876 0.977528
27 FYN 0.506098 0.955056
28 MC4 0.505952 0.946237
29 SCA 0.505952 0.955556
30 2CP 0.505952 0.945055
31 GRA 0.505882 0.955556
32 SOP 0.50303 0.955556
33 COK 0.50303 0.934066
34 BYC 0.502959 0.977528
35 COW 0.502959 0.966667
36 HGG 0.502959 0.955556
37 CMC 0.5 0.934066
38 CO8 0.5 0.956044
39 BCA 0.5 0.966667
40 4CA 0.5 0.945055
41 DCC 0.49711 0.956044
42 MFK 0.49711 0.956044
43 ST9 0.49711 0.956044
44 5F9 0.49711 0.956044
45 MYA 0.49711 0.956044
46 UCC 0.49711 0.956044
47 HXC 0.497076 0.956044
48 7L1 0.496933 0.966667
49 DCA 0.496855 0.933333
50 TGC 0.494186 0.945055
51 COF 0.494118 0.913979
52 2NE 0.491329 0.956044
53 1CZ 0.491329 0.945055
54 30N 0.490798 0.876289
55 0T1 0.490683 0.933333
56 COA 0.490683 0.955056
57 HDC 0.488636 0.956044
58 SCO 0.487805 0.933333
59 0ET 0.485714 0.934783
60 3CP 0.48538 0.934066
61 2KQ 0.48538 0.956044
62 MCD 0.48503 0.934066
63 DAK 0.483146 0.945652
64 WCA 0.482955 0.956044
65 CS8 0.482955 0.945652
66 CIC 0.482759 0.934066
67 YE1 0.482353 0.944444
68 AMX 0.481707 0.94382
69 8Z2 0.480447 0.945652
70 4KX 0.480226 0.945652
71 CMX 0.478788 0.933333
72 ETB 0.478261 0.901099
73 FCX 0.475904 0.903226
74 FAM 0.475904 0.913043
75 YNC 0.47486 0.945055
76 CO7 0.473684 0.955556
77 HAX 0.473054 0.913043
78 UOQ 0.47191 0.934783
79 NHW 0.47191 0.934783
80 NHM 0.47191 0.934783
81 4CO 0.471591 0.945055
82 0FQ 0.471591 0.955556
83 SCD 0.470588 0.933333
84 01A 0.468927 0.914894
85 CA6 0.467456 0.868687
86 1CV 0.466292 0.955556
87 F8G 0.464865 0.93617
88 NMX 0.464706 0.885417
89 CAJ 0.461988 0.934066
90 1HA 0.461957 0.956044
91 HFQ 0.461111 0.934783
92 COT 0.456989 0.955556
93 UCA 0.453125 0.977778
94 CA3 0.452128 0.955556
95 CA8 0.451429 0.887755
96 NHQ 0.451087 0.944444
97 S0N 0.449438 0.934066
98 01K 0.44385 0.955556
99 CCQ 0.441341 0.956522
100 5TW 0.441176 0.93617
101 4BN 0.441176 0.93617
102 CA5 0.440415 0.914894
103 COD 0.435583 0.94382
104 93P 0.430769 0.945055
105 93M 0.42 0.945055
106 OXT 0.417476 0.956989
107 JBT 0.417062 0.916667
108 BSJ 0.400966 0.924731
Ligand no: 2; Ligand: SFC; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 RFC 1 1
2 SFC 1 1
3 MDE 0.567416 0.956522
4 MCA 0.565217 0.966667
5 IRC 0.558282 0.966292
6 CO6 0.55625 0.977528
7 191 0.555556 0.887755
8 3KK 0.534162 0.977528
9 ACO 0.53125 0.966667
10 OXK 0.530864 0.955556
11 IVC 0.530488 0.966292
12 3HC 0.521212 0.966292
13 BCO 0.521212 0.955556
14 MRS 0.520231 0.956044
15 MRR 0.520231 0.956044
16 CAO 0.51875 0.923913
17 COS 0.51875 0.934066
18 1VU 0.518293 0.966667
19 2MC 0.515152 0.935484
20 MLC 0.512048 0.955556
21 A1S 0.512048 0.934066
22 1HE 0.512048 0.934783
23 1GZ 0.511905 0.945055
24 COO 0.508982 0.955556
25 CAA 0.508982 0.966292
26 FAQ 0.508876 0.977528
27 FYN 0.506098 0.955056
28 MC4 0.505952 0.946237
29 SCA 0.505952 0.955556
30 2CP 0.505952 0.945055
31 GRA 0.505882 0.955556
32 SOP 0.50303 0.955556
33 COK 0.50303 0.934066
34 BYC 0.502959 0.977528
35 COW 0.502959 0.966667
36 HGG 0.502959 0.955556
37 CMC 0.5 0.934066
38 CO8 0.5 0.956044
39 BCA 0.5 0.966667
40 4CA 0.5 0.945055
41 DCC 0.49711 0.956044
42 MFK 0.49711 0.956044
43 ST9 0.49711 0.956044
44 5F9 0.49711 0.956044
45 MYA 0.49711 0.956044
46 UCC 0.49711 0.956044
47 HXC 0.497076 0.956044
48 7L1 0.496933 0.966667
49 DCA 0.496855 0.933333
50 TGC 0.494186 0.945055
51 COF 0.494118 0.913979
52 2NE 0.491329 0.956044
53 1CZ 0.491329 0.945055
54 30N 0.490798 0.876289
55 0T1 0.490683 0.933333
56 COA 0.490683 0.955056
57 HDC 0.488636 0.956044
58 SCO 0.487805 0.933333
59 0ET 0.485714 0.934783
60 3CP 0.48538 0.934066
61 2KQ 0.48538 0.956044
62 MCD 0.48503 0.934066
63 DAK 0.483146 0.945652
64 WCA 0.482955 0.956044
65 CS8 0.482955 0.945652
66 CIC 0.482759 0.934066
67 YE1 0.482353 0.944444
68 AMX 0.481707 0.94382
69 8Z2 0.480447 0.945652
70 4KX 0.480226 0.945652
71 CMX 0.478788 0.933333
72 ETB 0.478261 0.901099
73 FCX 0.475904 0.903226
74 FAM 0.475904 0.913043
75 YNC 0.47486 0.945055
76 CO7 0.473684 0.955556
77 HAX 0.473054 0.913043
78 UOQ 0.47191 0.934783
79 NHW 0.47191 0.934783
80 NHM 0.47191 0.934783
81 4CO 0.471591 0.945055
82 0FQ 0.471591 0.955556
83 SCD 0.470588 0.933333
84 01A 0.468927 0.914894
85 CA6 0.467456 0.868687
86 1CV 0.466292 0.955556
87 F8G 0.464865 0.93617
88 NMX 0.464706 0.885417
89 CAJ 0.461988 0.934066
90 1HA 0.461957 0.956044
91 HFQ 0.461111 0.934783
92 COT 0.456989 0.955556
93 UCA 0.453125 0.977778
94 CA3 0.452128 0.955556
95 CA8 0.451429 0.887755
96 NHQ 0.451087 0.944444
97 S0N 0.449438 0.934066
98 01K 0.44385 0.955556
99 CCQ 0.441341 0.956522
100 5TW 0.441176 0.93617
101 4BN 0.441176 0.93617
102 CA5 0.440415 0.914894
103 COD 0.435583 0.94382
104 93P 0.430769 0.945055
105 93M 0.42 0.945055
106 OXT 0.417476 0.956989
107 JBT 0.417062 0.916667
108 BSJ 0.400966 0.924731
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GCE; Ligand: SFC; 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: 2gce.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GCE; Ligand: RFC; 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: 2gce.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2GCE; Ligand: SFC; 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: 2gce.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2GCE; Ligand: RFC; 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: 2gce.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2GCE; Ligand: RFC; 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: 2gce.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2GCE; Ligand: SFC; 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: 2gce.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2GCE; Ligand: RFC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2gce.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2GCE; Ligand: SFC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2gce.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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