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: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 SFC 1 1
2 RFC 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 YXS 0.542683 0.887755
9 YXR 0.542683 0.887755
10 3KK 0.534162 0.977528
11 ACO 0.53125 0.966667
12 OXK 0.530864 0.955556
13 IVC 0.530488 0.966292
14 BCO 0.521212 0.955556
15 3HC 0.521212 0.966292
16 MRS 0.520231 0.956044
17 MRR 0.520231 0.956044
18 CAO 0.51875 0.923913
19 COS 0.51875 0.934066
20 1VU 0.518293 0.966667
21 2MC 0.515152 0.935484
22 MLC 0.512048 0.955556
23 A1S 0.512048 0.934066
24 1HE 0.512048 0.934783
25 1GZ 0.511905 0.945055
26 CAA 0.508982 0.966292
27 COO 0.508982 0.955556
28 FAQ 0.508876 0.977528
29 FYN 0.506098 0.955056
30 SCA 0.505952 0.955556
31 MC4 0.505952 0.946237
32 2CP 0.505952 0.945055
33 GRA 0.505882 0.955556
34 COK 0.50303 0.934066
35 SOP 0.50303 0.955556
36 HGG 0.502959 0.955556
37 KFV 0.502959 0.916667
38 BYC 0.502959 0.977528
39 COW 0.502959 0.966667
40 CO8 0.5 0.956044
41 4CA 0.5 0.945055
42 BCA 0.5 0.966667
43 CMC 0.5 0.934066
44 MYA 0.49711 0.956044
45 ST9 0.49711 0.956044
46 MFK 0.49711 0.956044
47 5F9 0.49711 0.956044
48 UCC 0.49711 0.956044
49 DCC 0.49711 0.956044
50 HXC 0.497076 0.956044
51 7L1 0.496933 0.966667
52 DCA 0.496855 0.933333
53 TGC 0.494186 0.945055
54 COF 0.494118 0.913979
55 2NE 0.491329 0.956044
56 1CZ 0.491329 0.945055
57 30N 0.490798 0.876289
58 COA 0.490683 0.955056
59 0T1 0.490683 0.933333
60 HDC 0.488636 0.956044
61 SCO 0.487805 0.933333
62 0ET 0.485714 0.934783
63 3CP 0.48538 0.934066
64 2KQ 0.48538 0.956044
65 KGP 0.48503 0.887755
66 YZS 0.48503 0.887755
67 MCD 0.48503 0.934066
68 DAK 0.483146 0.945652
69 WCA 0.482955 0.956044
70 CS8 0.482955 0.945652
71 CIC 0.482759 0.934066
72 YE1 0.482353 0.944444
73 AMX 0.481707 0.94382
74 8Z2 0.480447 0.945652
75 4KX 0.480226 0.945652
76 CMX 0.478788 0.933333
77 ETB 0.478261 0.901099
78 FCX 0.475904 0.903226
79 FAM 0.475904 0.913043
80 J5H 0.47486 0.977528
81 YNC 0.47486 0.945055
82 CO7 0.473684 0.955556
83 SO5 0.473684 0.878788
84 LCV 0.473684 0.878788
85 HAX 0.473054 0.913043
86 NHM 0.47191 0.934783
87 NHW 0.47191 0.934783
88 UOQ 0.47191 0.934783
89 4CO 0.471591 0.945055
90 0FQ 0.471591 0.955556
91 SCD 0.470588 0.933333
92 01A 0.468927 0.914894
93 KGJ 0.467836 0.895833
94 CA6 0.467456 0.868687
95 1CV 0.466292 0.955556
96 F8G 0.464865 0.93617
97 NMX 0.464706 0.885417
98 CAJ 0.461988 0.934066
99 1HA 0.461957 0.956044
100 HFQ 0.461111 0.934783
101 KGA 0.45977 0.886598
102 COT 0.456989 0.955556
103 UCA 0.453125 0.977778
104 CA3 0.452128 0.955556
105 CA8 0.451429 0.887755
106 NHQ 0.451087 0.944444
107 S0N 0.449438 0.934066
108 01K 0.44385 0.955556
109 CCQ 0.441341 0.956522
110 4BN 0.441176 0.93617
111 5TW 0.441176 0.93617
112 CA5 0.440415 0.914894
113 COD 0.435583 0.94382
114 N9V 0.433333 0.903226
115 93P 0.430769 0.945055
116 93M 0.42 0.945055
117 OXT 0.417476 0.956989
118 JBT 0.417062 0.916667
119 BSJ 0.400966 0.924731
Ligand no: 2; Ligand: SFC; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 SFC 1 1
2 RFC 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 YXS 0.542683 0.887755
9 YXR 0.542683 0.887755
10 3KK 0.534162 0.977528
11 ACO 0.53125 0.966667
12 OXK 0.530864 0.955556
13 IVC 0.530488 0.966292
14 BCO 0.521212 0.955556
15 3HC 0.521212 0.966292
16 MRS 0.520231 0.956044
17 MRR 0.520231 0.956044
18 CAO 0.51875 0.923913
19 COS 0.51875 0.934066
20 1VU 0.518293 0.966667
21 2MC 0.515152 0.935484
22 MLC 0.512048 0.955556
23 A1S 0.512048 0.934066
24 1HE 0.512048 0.934783
25 1GZ 0.511905 0.945055
26 CAA 0.508982 0.966292
27 COO 0.508982 0.955556
28 FAQ 0.508876 0.977528
29 FYN 0.506098 0.955056
30 SCA 0.505952 0.955556
31 MC4 0.505952 0.946237
32 2CP 0.505952 0.945055
33 GRA 0.505882 0.955556
34 COK 0.50303 0.934066
35 SOP 0.50303 0.955556
36 HGG 0.502959 0.955556
37 KFV 0.502959 0.916667
38 BYC 0.502959 0.977528
39 COW 0.502959 0.966667
40 CO8 0.5 0.956044
41 4CA 0.5 0.945055
42 BCA 0.5 0.966667
43 CMC 0.5 0.934066
44 MYA 0.49711 0.956044
45 ST9 0.49711 0.956044
46 MFK 0.49711 0.956044
47 5F9 0.49711 0.956044
48 UCC 0.49711 0.956044
49 DCC 0.49711 0.956044
50 HXC 0.497076 0.956044
51 7L1 0.496933 0.966667
52 DCA 0.496855 0.933333
53 TGC 0.494186 0.945055
54 COF 0.494118 0.913979
55 2NE 0.491329 0.956044
56 1CZ 0.491329 0.945055
57 30N 0.490798 0.876289
58 COA 0.490683 0.955056
59 0T1 0.490683 0.933333
60 HDC 0.488636 0.956044
61 SCO 0.487805 0.933333
62 0ET 0.485714 0.934783
63 3CP 0.48538 0.934066
64 2KQ 0.48538 0.956044
65 KGP 0.48503 0.887755
66 YZS 0.48503 0.887755
67 MCD 0.48503 0.934066
68 DAK 0.483146 0.945652
69 WCA 0.482955 0.956044
70 CS8 0.482955 0.945652
71 CIC 0.482759 0.934066
72 YE1 0.482353 0.944444
73 AMX 0.481707 0.94382
74 8Z2 0.480447 0.945652
75 4KX 0.480226 0.945652
76 CMX 0.478788 0.933333
77 ETB 0.478261 0.901099
78 FCX 0.475904 0.903226
79 FAM 0.475904 0.913043
80 J5H 0.47486 0.977528
81 YNC 0.47486 0.945055
82 CO7 0.473684 0.955556
83 SO5 0.473684 0.878788
84 LCV 0.473684 0.878788
85 HAX 0.473054 0.913043
86 NHM 0.47191 0.934783
87 NHW 0.47191 0.934783
88 UOQ 0.47191 0.934783
89 4CO 0.471591 0.945055
90 0FQ 0.471591 0.955556
91 SCD 0.470588 0.933333
92 01A 0.468927 0.914894
93 KGJ 0.467836 0.895833
94 CA6 0.467456 0.868687
95 1CV 0.466292 0.955556
96 F8G 0.464865 0.93617
97 NMX 0.464706 0.885417
98 CAJ 0.461988 0.934066
99 1HA 0.461957 0.956044
100 HFQ 0.461111 0.934783
101 KGA 0.45977 0.886598
102 COT 0.456989 0.955556
103 UCA 0.453125 0.977778
104 CA3 0.452128 0.955556
105 CA8 0.451429 0.887755
106 NHQ 0.451087 0.944444
107 S0N 0.449438 0.934066
108 01K 0.44385 0.955556
109 CCQ 0.441341 0.956522
110 4BN 0.441176 0.93617
111 5TW 0.441176 0.93617
112 CA5 0.440415 0.914894
113 COD 0.435583 0.94382
114 N9V 0.433333 0.903226
115 93P 0.430769 0.945055
116 93M 0.42 0.945055
117 OXT 0.417476 0.956989
118 JBT 0.417062 0.916667
119 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
APoc FAQ
Feedback