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- METHYLACYL-COA RACEMASE IS CATALYZED BY AN A SPARTATE/HISTIDINE PAIR AND INVOLVES A SMOOTH, METHIONINE-RI CH SURFACE FOR BINDING THE FATTY ACYL MOIETY MYCOBACTERIUM TUBERCULOSIS ALPHA-METHYLACYL-COA RACEMASE RACEMASE COA TRANSFERASE PROTON TRANSFER COENZYME A ISOMERASE
Ref.: THE CATALYSIS OF THE 1,1-PROTON TRANSFER BY ALPHA-METHYL-ACYL-COA RACEMASE IS COUPLED TO A MOVEMENT OF THE FATTY ACYL MOIETY OVER A HYDROPHOBIC, METHIONINE-RICH 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- METHYLACYL-COA RACEMASE IS CATALYZED BY AN A SPARTATE/HISTIDINE PAIR AND INVOLVES A SMOOTH, METHIONINE-RI CH SURFACE FOR BINDING THE FATTY ACYL MOIETY MYCOBACTERIUM TUBERCULOSIS ALPHA-METHYLACYL-COA RACEMASE RACEMASE COA TRANSFERASE PROTON TRANSFER COENZYME A ISOMERASE
Ref.: THE CATALYSIS OF THE 1,1-PROTON TRANSFER BY ALPHA-METHYL-ACYL-COA RACEMASE IS COUPLED TO A MOVEMENT OF THE FATTY ACYL MOIETY OVER A HYDROPHOBIC, METHIONINE-RICH 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: 106
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 BCO 0.521212 0.955556
13 3HC 0.521212 0.966292
14 MRR 0.520231 0.956044
15 MRS 0.520231 0.956044
16 COS 0.51875 0.934066
17 CAO 0.51875 0.923913
18 1VU 0.518293 0.966667
19 2MC 0.515152 0.935484
20 A1S 0.512048 0.934066
21 1HE 0.512048 0.934783
22 MLC 0.512048 0.955556
23 1GZ 0.511905 0.945055
24 CAA 0.508982 0.966292
25 COO 0.508982 0.955556
26 FAQ 0.508876 0.977528
27 FYN 0.506098 0.955056
28 SCA 0.505952 0.955556
29 MC4 0.505952 0.946237
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 HGG 0.502959 0.955556
36 COW 0.502959 0.966667
37 CO8 0.5 0.956044
38 4CA 0.5 0.945055
39 CMC 0.5 0.934066
40 BCA 0.5 0.966667
41 5F9 0.49711 0.956044
42 ST9 0.49711 0.956044
43 MFK 0.49711 0.956044
44 UCC 0.49711 0.956044
45 MYA 0.49711 0.956044
46 DCC 0.49711 0.956044
47 HXC 0.497076 0.956044
48 DCA 0.496855 0.933333
49 TGC 0.494186 0.945055
50 COF 0.494118 0.913979
51 2NE 0.491329 0.956044
52 1CZ 0.491329 0.945055
53 30N 0.490798 0.876289
54 COA 0.490683 0.955056
55 0T1 0.490683 0.933333
56 HDC 0.488636 0.956044
57 SCO 0.487805 0.933333
58 0ET 0.485714 0.934783
59 2KQ 0.48538 0.956044
60 3CP 0.48538 0.934066
61 MCD 0.48503 0.934066
62 DAK 0.483146 0.945652
63 WCA 0.482955 0.956044
64 CS8 0.482955 0.945652
65 CIC 0.482759 0.934066
66 YE1 0.482353 0.944444
67 AMX 0.481707 0.94382
68 8Z2 0.480447 0.945652
69 4KX 0.480226 0.945652
70 CMX 0.478788 0.933333
71 ETB 0.478261 0.901099
72 FAM 0.475904 0.913043
73 FCX 0.475904 0.903226
74 YNC 0.47486 0.945055
75 CO7 0.473684 0.955556
76 HAX 0.473054 0.913043
77 NHM 0.47191 0.934783
78 UOQ 0.47191 0.934783
79 NHW 0.47191 0.934783
80 4CO 0.471591 0.945055
81 0FQ 0.471591 0.955556
82 SCD 0.470588 0.933333
83 01A 0.468927 0.914894
84 CA6 0.467456 0.868687
85 1CV 0.466292 0.955556
86 NMX 0.464706 0.885417
87 CAJ 0.461988 0.934066
88 1HA 0.461957 0.956044
89 HFQ 0.461111 0.934783
90 COT 0.456989 0.955556
91 UCA 0.453125 0.977778
92 CA3 0.452128 0.955556
93 CA8 0.451429 0.887755
94 NHQ 0.451087 0.944444
95 S0N 0.449438 0.934066
96 01K 0.44385 0.955556
97 CCQ 0.441341 0.956522
98 4BN 0.441176 0.93617
99 5TW 0.441176 0.93617
100 CA5 0.440415 0.914894
101 COD 0.435583 0.94382
102 93P 0.430769 0.945055
103 93M 0.42 0.945055
104 OXT 0.417476 0.956989
105 JBT 0.417062 0.916667
106 BSJ 0.400966 0.924731
Ligand no: 2; Ligand: SFC; Similar ligands found: 106
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 BCO 0.521212 0.955556
13 3HC 0.521212 0.966292
14 MRR 0.520231 0.956044
15 MRS 0.520231 0.956044
16 COS 0.51875 0.934066
17 CAO 0.51875 0.923913
18 1VU 0.518293 0.966667
19 2MC 0.515152 0.935484
20 A1S 0.512048 0.934066
21 1HE 0.512048 0.934783
22 MLC 0.512048 0.955556
23 1GZ 0.511905 0.945055
24 CAA 0.508982 0.966292
25 COO 0.508982 0.955556
26 FAQ 0.508876 0.977528
27 FYN 0.506098 0.955056
28 SCA 0.505952 0.955556
29 MC4 0.505952 0.946237
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 HGG 0.502959 0.955556
36 COW 0.502959 0.966667
37 CO8 0.5 0.956044
38 4CA 0.5 0.945055
39 CMC 0.5 0.934066
40 BCA 0.5 0.966667
41 5F9 0.49711 0.956044
42 ST9 0.49711 0.956044
43 MFK 0.49711 0.956044
44 UCC 0.49711 0.956044
45 MYA 0.49711 0.956044
46 DCC 0.49711 0.956044
47 HXC 0.497076 0.956044
48 DCA 0.496855 0.933333
49 TGC 0.494186 0.945055
50 COF 0.494118 0.913979
51 2NE 0.491329 0.956044
52 1CZ 0.491329 0.945055
53 30N 0.490798 0.876289
54 COA 0.490683 0.955056
55 0T1 0.490683 0.933333
56 HDC 0.488636 0.956044
57 SCO 0.487805 0.933333
58 0ET 0.485714 0.934783
59 2KQ 0.48538 0.956044
60 3CP 0.48538 0.934066
61 MCD 0.48503 0.934066
62 DAK 0.483146 0.945652
63 WCA 0.482955 0.956044
64 CS8 0.482955 0.945652
65 CIC 0.482759 0.934066
66 YE1 0.482353 0.944444
67 AMX 0.481707 0.94382
68 8Z2 0.480447 0.945652
69 4KX 0.480226 0.945652
70 CMX 0.478788 0.933333
71 ETB 0.478261 0.901099
72 FAM 0.475904 0.913043
73 FCX 0.475904 0.903226
74 YNC 0.47486 0.945055
75 CO7 0.473684 0.955556
76 HAX 0.473054 0.913043
77 NHM 0.47191 0.934783
78 UOQ 0.47191 0.934783
79 NHW 0.47191 0.934783
80 4CO 0.471591 0.945055
81 0FQ 0.471591 0.955556
82 SCD 0.470588 0.933333
83 01A 0.468927 0.914894
84 CA6 0.467456 0.868687
85 1CV 0.466292 0.955556
86 NMX 0.464706 0.885417
87 CAJ 0.461988 0.934066
88 1HA 0.461957 0.956044
89 HFQ 0.461111 0.934783
90 COT 0.456989 0.955556
91 UCA 0.453125 0.977778
92 CA3 0.452128 0.955556
93 CA8 0.451429 0.887755
94 NHQ 0.451087 0.944444
95 S0N 0.449438 0.934066
96 01K 0.44385 0.955556
97 CCQ 0.441341 0.956522
98 4BN 0.441176 0.93617
99 5TW 0.441176 0.93617
100 CA5 0.440415 0.914894
101 COD 0.435583 0.94382
102 93P 0.430769 0.945055
103 93M 0.42 0.945055
104 OXT 0.417476 0.956989
105 JBT 0.417062 0.916667
106 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: 21
This union binding pocket(no: 1) in the query (biounit: 2gce.bio2) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q3M MLA 0.03921 0.41662 1.22699
2 2QES ADE 0.03455 0.41769 2.68199
3 5TCI MLI 0.03608 0.40837 3.26087
4 5FUS DAO 0.04265 0.40329 3.83275
5 2F5X ASP 0.04047 0.41531 3.84615
6 3GFS FMN 0.03004 0.41122 4.5977
7 3UVD MB3 0.04907 0.40703 4.83871
8 3RKR NAP 0.03273 0.41277 5.34351
9 1YXM ADE 0.01334 0.44137 6.27063
10 3KO0 TFP 0.01224 0.44703 6.93069
11 5UGW GSH 0.04352 0.40185 7.42857
12 2UYQ SAM 0.03501 0.41647 8.70968
13 2P8O BVA 0.01611 0.41487 12.2137
14 1DKU AP2 0.02217 0.42956 12.6183
15 5XNA SHV 0.02498 0.42511 13.0435
16 1Q7E MET 0.00002041 0.42072 27.5
17 1VGR COA 0.0000003559 0.48815 28.3333
18 2VJM COA 0.00000006968 0.48349 28.6111
19 3UBM COA 0.0000007644 0.44794 34.8684
20 1XVV CCQ 0.0002091 0.43613 39.1667
21 5E8J SAH 0.04272 0.40009 40.9091
Pocket No.: 2; Query (leader) PDB : 2GCE; Ligand: RFC; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 2gce.bio2) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HPG BOC ALA ALA PRO GLU 0.04211 0.40358 3.20856
2 1O9P MLA 0.04981 0.40651 4.16667
3 3W9F I3P 0.03282 0.44073 4.61538
4 1KQR MNA 0.04959 0.40126 5.58659
5 1CEB AMH 0.03272 0.42202 5.68182
6 4G86 BNT 0.03644 0.43159 5.98592
7 1YXM ADE 0.02533 0.41999 6.27063
8 4V0K GDP 0.02785 0.40046 7.10059
9 1DKU AP2 0.03676 0.41055 12.6183
10 3JUT GTQ 0.02819 0.42028 26.1538
11 1VGR COA 0.0000003637 0.56109 28.3333
12 2VJM COA 0.00000007953 0.61975 28.6111
13 3UBM COA 0.00000008837 0.47137 34.8684
14 1XA4 COA 0.0000746 0.50276 40.8333
Pocket No.: 3; Query (leader) PDB : 2GCE; Ligand: SFC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2GCE; Ligand: RFC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2GCE; Ligand: RFC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2GCE; Ligand: SFC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2GCE; Ligand: RFC; Similar sites found: 6
This union binding pocket(no: 7) in the query (biounit: 2gce.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RM0 FUC NDG GAL 0.04759 0.4158 3.16456
2 2AWN ADP 0.0498 0.41861 3.33333
3 3RKR NAP 0.0459 0.4041 5.34351
4 5XNA SHV 0.04581 0.40636 13.0435
5 1Q7E MET 0.00004641 0.41324 27.5
6 1XVV CCQ 0.0002258 0.43384 39.1667
Pocket No.: 8; Query (leader) PDB : 2GCE; Ligand: SFC; Similar sites found: 1
This union binding pocket(no: 8) in the query (biounit: 2gce.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZOY UQ1 0.04714 0.41535 8.73786
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