Receptor
PDB id Resolution Class Description Source Keywords
2GD0 1.7 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
GOL A:2306;
B:2304;
C:2302;
D:2303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MRS A:1751;
B:1752;
C:1753;
D:1754;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
991.916 C36 H64 N7 O17 P3 S CCCCC...
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: MRS; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 MRS 1 1
2 MRR 1 1
3 HDC 0.838028 1
4 0ET 0.836879 0.977778
5 UCC 0.829787 1
6 ST9 0.829787 1
7 MFK 0.829787 1
8 DCC 0.829787 1
9 5F9 0.829787 1
10 MYA 0.829787 1
11 CO6 0.823529 0.977528
12 CO8 0.822695 1
13 MCA 0.805755 0.966667
14 8Z2 0.795918 0.988889
15 HXC 0.795775 1
16 IRC 0.794326 0.966292
17 ACO 0.794118 0.988764
18 NHM 0.787671 0.977778
19 NHW 0.787671 0.977778
20 UOQ 0.787671 0.977778
21 BCO 0.785714 0.977528
22 IVC 0.785714 0.966292
23 3HC 0.785714 0.966292
24 1VU 0.784173 0.988764
25 3KK 0.782609 0.977528
26 COS 0.779412 0.934066
27 CAO 0.779412 0.923913
28 OXK 0.776978 0.955556
29 0T1 0.77037 0.955056
30 CS8 0.768707 0.988889
31 2MC 0.765957 0.935484
32 2CP 0.762238 0.945055
33 MLC 0.760563 0.955556
34 A1S 0.760563 0.955556
35 1HE 0.760563 0.956044
36 FYN 0.757143 0.955056
37 1GZ 0.756944 0.945055
38 HGG 0.756944 0.955556
39 DCA 0.755556 0.955056
40 COO 0.755245 0.955556
41 CAA 0.755245 0.966292
42 SOP 0.751773 0.955556
43 COK 0.751773 0.934066
44 MC4 0.75 0.925532
45 SCA 0.75 0.955556
46 GRA 0.746575 0.955556
47 CMC 0.746479 0.934066
48 COW 0.744828 0.945055
49 3CP 0.744828 0.934066
50 BYC 0.744828 0.955556
51 COA 0.744526 0.955056
52 30N 0.741007 0.876289
53 AMX 0.741007 0.94382
54 BCA 0.739726 0.945055
55 FAQ 0.739726 0.955556
56 CMX 0.735714 0.933333
57 FAM 0.730496 0.913043
58 FCX 0.730496 0.903226
59 YNC 0.730263 0.945055
60 ETB 0.729927 0.922222
61 TGC 0.72973 0.945055
62 MCD 0.727273 0.955556
63 HAX 0.725352 0.913043
64 CIC 0.724832 0.934066
65 1CZ 0.724832 0.945055
66 2NE 0.724832 0.934783
67 SCO 0.723404 0.933333
68 NMX 0.722222 0.865979
69 WCA 0.721854 0.934783
70 COF 0.721088 0.913979
71 2KQ 0.721088 0.977778
72 DAK 0.718954 0.924731
73 SCD 0.717241 0.933333
74 CAJ 0.717241 0.955556
75 4CA 0.716216 0.923913
76 CA6 0.715278 0.887755
77 4KX 0.705882 0.924731
78 0FQ 0.697368 0.934066
79 4CO 0.697368 0.923913
80 01A 0.69281 0.894737
81 HFQ 0.690323 0.913979
82 1CV 0.688312 0.955556
83 CA8 0.686667 0.868687
84 1HA 0.685535 0.934783
85 YE1 0.684564 0.923077
86 01K 0.68125 0.955556
87 NHQ 0.672956 0.944444
88 CCQ 0.668831 0.935484
89 S0N 0.668831 0.913043
90 93P 0.664671 0.923913
91 UCA 0.664671 0.977778
92 CA3 0.658537 0.934066
93 PLM COA 0.649682 0.966667
94 COA PLM 0.649682 0.966667
95 COA MYR 0.649682 0.966667
96 COT 0.646341 0.934066
97 CO7 0.640523 0.955556
98 5TW 0.636872 0.93617
99 4BN 0.636872 0.93617
100 93M 0.635838 0.923913
101 CA5 0.619883 0.894737
102 COD 0.606897 0.94382
103 JBT 0.585106 0.916667
104 OXT 0.572973 0.93617
105 HMG 0.567073 0.923077
106 BSJ 0.545455 0.904255
107 SFC 0.520231 0.956044
108 RFC 0.520231 0.956044
109 PAP 0.5 0.775281
110 ACE SER ASP ALY THR NH2 COA 0.497462 0.913043
111 191 0.485207 0.887755
112 PPS 0.467626 0.721649
113 0WD 0.45625 0.755319
114 A3P 0.455224 0.764045
115 S2N 0.441379 0.688889
116 1ZZ 0.436242 0.866667
117 OMR 0.43038 0.877778
118 PUA 0.42515 0.784946
119 MDE 0.411168 0.978022
120 3AM 0.410448 0.752809
121 YLB 0.409938 0.888889
122 PTJ 0.407895 0.833333
123 A22 0.405405 0.777778
124 MYR AMP 0.405229 0.846154
125 5SV 0.402685 0.853933
126 YLP 0.4 0.888889
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
Feedback