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 (2D)
Ligand no: 1; Ligand: RFC; Similar ligands found: 119
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 YXS 0.542683 0.887755
8 YXR 0.542683 0.887755
9 3KK 0.534162 0.977528
10 ACO 0.53125 0.966667
11 OXK 0.530864 0.955556
12 IVC 0.530488 0.966292
13 BCO 0.521212 0.955556
14 3HC 0.521212 0.966292
15 MRS 0.520231 0.956044
16 MRR 0.520231 0.956044
17 COS 0.51875 0.934066
18 CAO 0.51875 0.923913
19 1VU 0.518293 0.966667
20 2MC 0.515152 0.935484
21 MLC 0.512048 0.955556
22 A1S 0.512048 0.934066
23 1HE 0.512048 0.934783
24 1GZ 0.511905 0.945055
25 CAA 0.508982 0.966292
26 COO 0.508982 0.955556
27 FAQ 0.508876 0.977528
28 FYN 0.506098 0.955056
29 2CP 0.505952 0.945055
30 SCA 0.505952 0.955556
31 MC4 0.505952 0.946237
32 GRA 0.505882 0.955556
33 COK 0.50303 0.934066
34 SOP 0.50303 0.955556
35 HGG 0.502959 0.955556
36 COW 0.502959 0.966667
37 BYC 0.502959 0.977528
38 KFV 0.502959 0.916667
39 BCA 0.5 0.966667
40 4CA 0.5 0.945055
41 CO8 0.5 0.956044
42 CMC 0.5 0.934066
43 5F9 0.49711 0.956044
44 ST9 0.49711 0.956044
45 UCC 0.49711 0.956044
46 DCC 0.49711 0.956044
47 MYA 0.49711 0.956044
48 MFK 0.49711 0.956044
49 HXC 0.497076 0.956044
50 7L1 0.496933 0.966667
51 DCA 0.496855 0.933333
52 TGC 0.494186 0.945055
53 COF 0.494118 0.913979
54 1CZ 0.491329 0.945055
55 2NE 0.491329 0.956044
56 30N 0.490798 0.876289
57 COA 0.490683 0.955056
58 0T1 0.490683 0.933333
59 HDC 0.488636 0.956044
60 SCO 0.487805 0.933333
61 0ET 0.485714 0.934783
62 3CP 0.48538 0.934066
63 2KQ 0.48538 0.956044
64 MCD 0.48503 0.934066
65 YZS 0.48503 0.887755
66 KGP 0.48503 0.887755
67 DAK 0.483146 0.945652
68 WCA 0.482955 0.956044
69 CS8 0.482955 0.945652
70 CIC 0.482759 0.934066
71 YE1 0.482353 0.944444
72 AMX 0.481707 0.94382
73 8Z2 0.480447 0.945652
74 4KX 0.480226 0.945652
75 CMX 0.478788 0.933333
76 ETB 0.478261 0.901099
77 FCX 0.475904 0.903226
78 FAM 0.475904 0.913043
79 J5H 0.47486 0.977528
80 YNC 0.47486 0.945055
81 CO7 0.473684 0.955556
82 LCV 0.473684 0.878788
83 SO5 0.473684 0.878788
84 HAX 0.473054 0.913043
85 NHW 0.47191 0.934783
86 NHM 0.47191 0.934783
87 UOQ 0.47191 0.934783
88 4CO 0.471591 0.945055
89 0FQ 0.471591 0.955556
90 SCD 0.470588 0.933333
91 01A 0.468927 0.914894
92 KGJ 0.467836 0.895833
93 CA6 0.467456 0.868687
94 1CV 0.466292 0.955556
95 F8G 0.464865 0.93617
96 NMX 0.464706 0.885417
97 CAJ 0.461988 0.934066
98 1HA 0.461957 0.956044
99 HFQ 0.461111 0.934783
100 KGA 0.45977 0.886598
101 COT 0.456989 0.955556
102 UCA 0.453125 0.977778
103 CA3 0.452128 0.955556
104 CA8 0.451429 0.887755
105 NHQ 0.451087 0.944444
106 S0N 0.449438 0.934066
107 RMW 0.447917 0.977778
108 01K 0.44385 0.955556
109 CCQ 0.441341 0.956522
110 5TW 0.441176 0.93617
111 4BN 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 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 YXS 0.542683 0.887755
8 YXR 0.542683 0.887755
9 3KK 0.534162 0.977528
10 ACO 0.53125 0.966667
11 OXK 0.530864 0.955556
12 IVC 0.530488 0.966292
13 BCO 0.521212 0.955556
14 3HC 0.521212 0.966292
15 MRS 0.520231 0.956044
16 MRR 0.520231 0.956044
17 COS 0.51875 0.934066
18 CAO 0.51875 0.923913
19 1VU 0.518293 0.966667
20 2MC 0.515152 0.935484
21 MLC 0.512048 0.955556
22 A1S 0.512048 0.934066
23 1HE 0.512048 0.934783
24 1GZ 0.511905 0.945055
25 CAA 0.508982 0.966292
26 COO 0.508982 0.955556
27 FAQ 0.508876 0.977528
28 FYN 0.506098 0.955056
29 2CP 0.505952 0.945055
30 SCA 0.505952 0.955556
31 MC4 0.505952 0.946237
32 GRA 0.505882 0.955556
33 COK 0.50303 0.934066
34 SOP 0.50303 0.955556
35 HGG 0.502959 0.955556
36 COW 0.502959 0.966667
37 BYC 0.502959 0.977528
38 KFV 0.502959 0.916667
39 BCA 0.5 0.966667
40 4CA 0.5 0.945055
41 CO8 0.5 0.956044
42 CMC 0.5 0.934066
43 5F9 0.49711 0.956044
44 ST9 0.49711 0.956044
45 UCC 0.49711 0.956044
46 DCC 0.49711 0.956044
47 MYA 0.49711 0.956044
48 MFK 0.49711 0.956044
49 HXC 0.497076 0.956044
50 7L1 0.496933 0.966667
51 DCA 0.496855 0.933333
52 TGC 0.494186 0.945055
53 COF 0.494118 0.913979
54 1CZ 0.491329 0.945055
55 2NE 0.491329 0.956044
56 30N 0.490798 0.876289
57 COA 0.490683 0.955056
58 0T1 0.490683 0.933333
59 HDC 0.488636 0.956044
60 SCO 0.487805 0.933333
61 0ET 0.485714 0.934783
62 3CP 0.48538 0.934066
63 2KQ 0.48538 0.956044
64 MCD 0.48503 0.934066
65 YZS 0.48503 0.887755
66 KGP 0.48503 0.887755
67 DAK 0.483146 0.945652
68 WCA 0.482955 0.956044
69 CS8 0.482955 0.945652
70 CIC 0.482759 0.934066
71 YE1 0.482353 0.944444
72 AMX 0.481707 0.94382
73 8Z2 0.480447 0.945652
74 4KX 0.480226 0.945652
75 CMX 0.478788 0.933333
76 ETB 0.478261 0.901099
77 FCX 0.475904 0.903226
78 FAM 0.475904 0.913043
79 J5H 0.47486 0.977528
80 YNC 0.47486 0.945055
81 CO7 0.473684 0.955556
82 LCV 0.473684 0.878788
83 SO5 0.473684 0.878788
84 HAX 0.473054 0.913043
85 NHW 0.47191 0.934783
86 NHM 0.47191 0.934783
87 UOQ 0.47191 0.934783
88 4CO 0.471591 0.945055
89 0FQ 0.471591 0.955556
90 SCD 0.470588 0.933333
91 01A 0.468927 0.914894
92 KGJ 0.467836 0.895833
93 CA6 0.467456 0.868687
94 1CV 0.466292 0.955556
95 F8G 0.464865 0.93617
96 NMX 0.464706 0.885417
97 CAJ 0.461988 0.934066
98 1HA 0.461957 0.956044
99 HFQ 0.461111 0.934783
100 KGA 0.45977 0.886598
101 COT 0.456989 0.955556
102 UCA 0.453125 0.977778
103 CA3 0.452128 0.955556
104 CA8 0.451429 0.887755
105 NHQ 0.451087 0.944444
106 S0N 0.449438 0.934066
107 RMW 0.447917 0.977778
108 01K 0.44385 0.955556
109 CCQ 0.441341 0.956522
110 5TW 0.441176 0.93617
111 4BN 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 Ligands (3D)
Ligand no: 1; Ligand: RFC; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: SFC; 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 : 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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