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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: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 MRR 1 1
2 MRS 1 1
3 HDC 0.838028 1
4 0ET 0.836879 0.977778
5 DCC 0.829787 1
6 ST9 0.829787 1
7 5F9 0.829787 1
8 UCC 0.829787 1
9 MYA 0.829787 1
10 MFK 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 IVC 0.785714 0.966292
22 3HC 0.785714 0.966292
23 BCO 0.785714 0.977528
24 1VU 0.784173 0.988764
25 3KK 0.782609 0.977528
26 CAO 0.779412 0.923913
27 COS 0.779412 0.934066
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 A1S 0.760563 0.955556
34 MLC 0.760563 0.955556
35 1HE 0.760563 0.956044
36 FYN 0.757143 0.955056
37 HGG 0.756944 0.955556
38 1GZ 0.756944 0.945055
39 DCA 0.755556 0.955056
40 CAA 0.755245 0.966292
41 COO 0.755245 0.955556
42 COK 0.751773 0.934066
43 SOP 0.751773 0.955556
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 3CP 0.744828 0.934066
49 COW 0.744828 0.945055
50 BYC 0.744828 0.955556
51 COA 0.744526 0.955056
52 AMX 0.741007 0.94382
53 30N 0.741007 0.876289
54 FAQ 0.739726 0.955556
55 BCA 0.739726 0.945055
56 CMX 0.735714 0.933333
57 FCX 0.730496 0.903226
58 FAM 0.730496 0.913043
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 1CZ 0.724832 0.945055
65 CIC 0.724832 0.934066
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 CAJ 0.717241 0.955556
74 SCD 0.717241 0.933333
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 F8G 0.677019 0.93617
88 NHQ 0.672956 0.944444
89 CCQ 0.668831 0.935484
90 S0N 0.668831 0.913043
91 93P 0.664671 0.923913
92 UCA 0.664671 0.977778
93 7L1 0.664384 0.988764
94 CA3 0.658537 0.934066
95 PLM COA 0.649682 0.966667
96 COA PLM 0.649682 0.966667
97 COT 0.646341 0.934066
98 CO7 0.640523 0.955556
99 4BN 0.636872 0.93617
100 5TW 0.636872 0.93617
101 93M 0.635838 0.923913
102 CA5 0.619883 0.894737
103 COD 0.606897 0.94382
104 JBT 0.585106 0.916667
105 OXT 0.572973 0.93617
106 HMG 0.567073 0.923077
107 BSJ 0.545455 0.904255
108 ASP ASP ASP ILE CMC NH2 0.536313 0.913043
109 SFC 0.520231 0.956044
110 RFC 0.520231 0.956044
111 ACE SER ASP ALY THR NH2 COA 0.502591 0.913043
112 PAP 0.5 0.775281
113 191 0.485207 0.887755
114 PPS 0.467626 0.721649
115 0WD 0.45625 0.755319
116 A3P 0.455224 0.764045
117 S2N 0.441379 0.688889
118 1ZZ 0.436242 0.866667
119 OMR 0.43038 0.877778
120 PUA 0.42515 0.784946
121 MDE 0.411168 0.978022
122 3AM 0.410448 0.752809
123 YLB 0.409938 0.888889
124 PTJ 0.407895 0.833333
125 A22 0.405405 0.777778
126 MYR AMP 0.405229 0.846154
127 5SV 0.402685 0.853933
128 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: 40
This union binding pocket(no: 1) in the query (biounit: 2gce.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 2Q3M MLA 1.22699
2 4A59 AMP 1.66667
3 5Z3I ADE 1.88679
4 1RJW ETF 2.35988
5 5OCQ CIT 2.45614
6 2QES ADE 2.68199
7 4D8N 0HM 3.13901
8 5TCI MLI 3.26087
9 1TZD ADP 3.27273
10 1VMK GUN 3.61011
11 5FUS DAO 3.83275
12 2F5X ASP 3.84615
13 1RYH GNP 4.4335
14 2WMO GTP 4.44444
15 3GFS FMN 4.5977
16 4Q0A 4OA 4.63576
17 5OSW AE4 4.72222
18 3UVD MB3 4.83871
19 1Y7P RIP 4.93274
20 3RKR NAP 5.34351
21 1CEB AMH 5.68182
22 5LWY OLB 5.82192
23 1QH8 HCA 6.11111
24 1YXM ADE 6.27063
25 3KO0 TFP 6.93069
26 5UGW GSH 7.42857
27 5X80 SAL 7.5
28 2UYQ SAM 8.70968
29 2P8O BVA 12.2137
30 1DKU AP2 12.6183
31 5XNA SHV 13.0435
32 3QPB URA 15.9574
33 5C1M OLC 27.2
34 1Q7E MET 27.5
35 1VGR COA 28.3333
36 2VJM COA 28.6111
37 3UBM COA 34.8684
38 1XVV CCQ 39.1667
39 1XA4 COA 40.8333
40 5E8J SAH 40.9091
Pocket No.: 2; Query (leader) PDB : 2GCE; Ligand: RFC; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 2gce.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZJS 4P0 0.869565
2 4A59 AMP 1.66667
3 5OCQ CIT 2.45614
4 1A5Z FBP 2.50784
5 1VR0 3SL 2.83401
6 6EL3 NAP 3.05556
7 1HPG BOC ALA ALA PRO GLU 3.20856
8 5TCI MLI 3.26087
9 1WD4 AHR 3.33333
10 1VMK GUN 3.61011
11 1W6U NAP 3.64238
12 5YSI NCA 3.94737
13 1O9P MLA 4.16667
14 2IMP LAC 4.16667
15 1ZEM NAD 4.58015
16 3W9F I3P 4.61538
17 1KYZ SAH 4.72222
18 3RKR NAP 5.34351
19 6BSM E7D 5.47264
20 1KQR MNA 5.58659
21 1CEB AMH 5.68182
22 4G86 BNT 5.98592
23 1YXM ADE 6.27063
24 4DDY DN6 6.84411
25 3KO0 TFP 6.93069
26 4V0K GDP 7.10059
27 5X80 SAL 7.5
28 1DKU AP2 12.6183
29 3QPB URA 15.9574
30 3K1X DBX 26.1538
31 1Q7E MET 27.5
32 1VGR COA 28.3333
33 2VJM COA 28.6111
34 3UBM COA 34.8684
35 1XVV CCQ 39.1667
36 1XA4 COA 40.8333
Pocket No.: 3; Query (leader) PDB : 2GCE; Ligand: SFC; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 2gce.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZJS 4P0 0.869565
2 1A5Z FBP 2.50784
3 1VR0 3SL 2.83401
4 6EL3 NAP 3.05556
5 1HPG BOC ALA ALA PRO GLU 3.20856
6 1WD4 AHR 3.33333
7 1W6U NAP 3.64238
8 5YSI NCA 3.94737
9 1O9P MLA 4.16667
10 2IMP LAC 4.16667
11 1ZEM NAD 4.58015
12 3W9F I3P 4.61538
13 1KYZ SAH 4.72222
14 6BSM E7D 5.47264
15 1KQR MNA 5.58659
16 4G86 BNT 5.98592
17 4DDY DN6 6.84411
18 4V0K GDP 7.10059
19 3K1X DBX 26.1538
Pocket No.: 4; Query (leader) PDB : 2GCE; Ligand: RFC; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 2gce.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z3I ADE 1.88679
2 1RJW ETF 2.35988
3 2AWN ADP 3.33333
4 5Y02 HBX 3.73832
5 1QH8 HCA 6.11111
6 2EA1 GPG 6.53061
7 5XNA SHV 13.0435
8 4RJD TFP 15.1515
Pocket No.: 5; Query (leader) PDB : 2GCE; Ligand: RFC; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 2gce.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1SZ2 BGC 1.80723
2 4CS9 AMP 2.1164
3 3NNF AKG 6.39535
Pocket No.: 6; Query (leader) PDB : 2GCE; Ligand: SFC; Similar sites found with APoc: 5
This union binding pocket(no: 6) in the query (biounit: 2gce.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4CS9 AMP 2.1164
2 3NNF AKG 6.39535
3 5Y3N 8MF 7.5
4 1ZOY UQ1 8.73786
5 5Z84 CHD 35.5932
Pocket No.: 7; Query (leader) PDB : 2GCE; Ligand: RFC; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 2gce.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4RM0 FUC NDG GAL 3.16456
2 1CT9 GLN 6.38889
Pocket No.: 8; Query (leader) PDB : 2GCE; Ligand: SFC; Similar sites found with APoc: 4
This union binding pocket(no: 8) in the query (biounit: 2gce.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 1H16 DTL 1.66667
2 2AWN ADP 3.33333
3 4D5B ACX 4.42478
4 1CT9 GLN 6.38889
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