Receptor
PDB id Resolution Class Description Source Keywords
2GCI 1.6 Å EC: 5.1.99.4 THE 1,1-PROTON TRANSFER REACTION MECHANISM BY ALPHA-METHYLAC RACEMASE IS CATALYZED BY AN ASPARTE/HISTIDINE PAIR AND INVOS 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:1306;
B:1304;
B:1305;
C:1301;
C:1302;
D:1303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MRR 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-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: MRR; Similar ligands found: 141
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 MYA 0.829787 1
6 ST9 0.829787 1
7 MFK 0.829787 1
8 DCC 0.829787 1
9 5F9 0.829787 1
10 UCC 0.829787 1
11 CO6 0.823529 0.977528
12 CO8 0.822695 1
13 MCA 0.805755 0.966667
14 YXR 0.8 0.887755
15 YXS 0.8 0.887755
16 8Z2 0.795918 0.988889
17 HXC 0.795775 1
18 IRC 0.794326 0.966292
19 ACO 0.794118 0.988764
20 NHW 0.787671 0.977778
21 NHM 0.787671 0.977778
22 UOQ 0.787671 0.977778
23 BCO 0.785714 0.977528
24 IVC 0.785714 0.966292
25 3HC 0.785714 0.966292
26 1VU 0.784173 0.988764
27 3KK 0.782609 0.977528
28 CAO 0.779412 0.923913
29 COS 0.779412 0.934066
30 OXK 0.776978 0.955556
31 0T1 0.77037 0.955056
32 CS8 0.768707 0.988889
33 2MC 0.765957 0.935484
34 2CP 0.762238 0.945055
35 A1S 0.760563 0.955556
36 MLC 0.760563 0.955556
37 1HE 0.760563 0.956044
38 FYN 0.757143 0.955056
39 HGG 0.756944 0.955556
40 1GZ 0.756944 0.945055
41 DCA 0.755556 0.955056
42 CAA 0.755245 0.966292
43 COO 0.755245 0.955556
44 SOP 0.751773 0.955556
45 COK 0.751773 0.934066
46 MC4 0.75 0.925532
47 SCA 0.75 0.955556
48 GRA 0.746575 0.955556
49 CMC 0.746479 0.934066
50 COW 0.744828 0.945055
51 BYC 0.744828 0.955556
52 3CP 0.744828 0.934066
53 KFV 0.744828 0.896907
54 COA 0.744526 0.955056
55 AMX 0.741007 0.94382
56 30N 0.741007 0.876289
57 FAQ 0.739726 0.955556
58 BCA 0.739726 0.945055
59 CMX 0.735714 0.933333
60 FCX 0.730496 0.903226
61 FAM 0.730496 0.913043
62 YNC 0.730263 0.945055
63 ETB 0.729927 0.922222
64 TGC 0.72973 0.945055
65 MCD 0.727273 0.955556
66 HAX 0.725352 0.913043
67 2NE 0.724832 0.934783
68 CIC 0.724832 0.934066
69 1CZ 0.724832 0.945055
70 SCO 0.723404 0.933333
71 NMX 0.722222 0.865979
72 WCA 0.721854 0.934783
73 2KQ 0.721088 0.977778
74 COF 0.721088 0.913979
75 DAK 0.718954 0.924731
76 CAJ 0.717241 0.955556
77 SCD 0.717241 0.933333
78 4CA 0.716216 0.923913
79 YZS 0.715278 0.887755
80 CA6 0.715278 0.887755
81 KGP 0.715278 0.887755
82 SO5 0.707483 0.878788
83 LCV 0.707483 0.878788
84 4KX 0.705882 0.924731
85 4CO 0.697368 0.923913
86 0FQ 0.697368 0.934066
87 J5H 0.696774 0.955556
88 01A 0.69281 0.894737
89 HFQ 0.690323 0.913979
90 KGJ 0.689189 0.876289
91 1CV 0.688312 0.955556
92 KGA 0.686667 0.867347
93 CA8 0.686667 0.868687
94 1HA 0.685535 0.934783
95 YE1 0.684564 0.923077
96 01K 0.68125 0.955556
97 F8G 0.677019 0.93617
98 NHQ 0.672956 0.944444
99 S0N 0.668831 0.913043
100 CCQ 0.668831 0.935484
101 93P 0.664671 0.923913
102 UCA 0.664671 0.977778
103 7L1 0.664384 0.988764
104 CA3 0.658537 0.934066
105 PLM COA 0.649682 0.966667
106 COA PLM 0.649682 0.966667
107 N9V 0.647436 0.923913
108 COT 0.646341 0.934066
109 CO7 0.640523 0.955556
110 5TW 0.636872 0.93617
111 4BN 0.636872 0.93617
112 93M 0.635838 0.923913
113 CA5 0.619883 0.894737
114 COD 0.606897 0.94382
115 JBT 0.585106 0.916667
116 OXT 0.572973 0.93617
117 COA FLC 0.568627 0.922222
118 HMG 0.567073 0.923077
119 BSJ 0.545455 0.904255
120 ASP ASP ASP ILE CMC NH2 0.536313 0.913043
121 SFC 0.520231 0.956044
122 RFC 0.520231 0.956044
123 ACE SER ASP ALY THR NH2 COA 0.502591 0.913043
124 PAP 0.5 0.775281
125 191 0.485207 0.887755
126 PPS 0.467626 0.721649
127 0WD 0.45625 0.755319
128 A3P 0.455224 0.764045
129 S2N 0.441379 0.688889
130 1ZZ 0.436242 0.866667
131 OMR 0.43038 0.877778
132 PUA 0.42515 0.784946
133 MDE 0.411168 0.978022
134 3AM 0.410448 0.752809
135 YLB 0.409938 0.888889
136 PTJ 0.407895 0.833333
137 9BG 0.406061 0.755319
138 A22 0.405405 0.777778
139 MYR AMP 0.405229 0.846154
140 5SV 0.402685 0.853933
141 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 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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