Receptor
PDB id Resolution Class Description Source Keywords
2YIM 1.41 Å EC: 5.1.99.4 THE ENOLISATION CHEMISTRY OF A THIOESTER-DEPENDENT RACEMASE: THE 1.4 A CRYSTAL STRUCTURE OF A COMPLEX WITH A P LANAR REACTION INTERMEDIATE ANALOGUE MYCOBACTERIUM TUBERCULOSIS ISOMERASE METHYL-COA RACEMASE TRANSITION STATE MOLECULAR DYNAMICS QM/MM OXYANION HOLE
Ref.: THE ENOLIZATION CHEMISTRY OF A THIOESTER-DEPENDENT RACEMASE: THE 1.4 A CRYSTAL STRUCTURE OF A REACTION INTERMEDIATE COMPLEX CHARACTERIZED BY DETAILED QM/M CALCULATIONS. J PHYS CHEM B V. 116 3619 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1361;
B:1362;
C:1361;
C:1362;
D:1362;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MC4 A:1363;
B:1363;
C:1363;
D:1363;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 120 uM
864.626 C26 H41 N7 O18 P3 S C/C(=...
PO4 B:1361;
D:1361;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
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: MC4; Similar ligands found: 153
No: Ligand ECFP6 Tc MDL keys Tc
1 MC4 1 1
2 ACO 0.887097 0.935484
3 3KK 0.84375 0.945652
4 CAO 0.84127 0.894737
5 COS 0.84127 0.904255
6 2MC 0.838462 0.967742
7 SOP 0.837209 0.924731
8 OXK 0.837209 0.924731
9 CO6 0.830769 0.945652
10 1VU 0.830769 0.935484
11 KFV 0.827068 0.888889
12 CAA 0.825758 0.934783
13 COK 0.823077 0.904255
14 1HE 0.818182 0.905263
15 MLC 0.818182 0.924731
16 3HC 0.818182 0.934783
17 IVC 0.818182 0.934783
18 BCO 0.818182 0.924731
19 CMC 0.816794 0.904255
20 FYN 0.815385 0.923913
21 30N 0.8125 0.85
22 MCA 0.81203 0.935484
23 COO 0.81203 0.945652
24 YXS 0.80597 0.861386
25 SCA 0.80597 0.924731
26 YXR 0.80597 0.861386
27 0T1 0.80315 0.903226
28 COA 0.80315 0.923913
29 DCA 0.801587 0.903226
30 HXC 0.801471 0.925532
31 1GZ 0.8 0.935484
32 COW 0.8 0.914894
33 IRC 0.8 0.934783
34 HGG 0.8 0.924731
35 BYC 0.8 0.924731
36 FAQ 0.794118 0.924731
37 BCA 0.794118 0.914894
38 A1S 0.791045 0.904255
39 2NE 0.789855 0.905263
40 GRA 0.788321 0.924731
41 ETB 0.787402 0.87234
42 COF 0.786765 0.885417
43 AMX 0.784615 0.913043
44 TGC 0.782609 0.914894
45 2CP 0.779412 0.914894
46 SCO 0.778626 0.903226
47 CMX 0.778626 0.903226
48 1CZ 0.776978 0.914894
49 CO8 0.776978 0.925532
50 3CP 0.773723 0.904255
51 2KQ 0.773723 0.925532
52 CS8 0.77305 0.915789
53 FAM 0.772727 0.884211
54 FCX 0.772727 0.875
55 ST9 0.771429 0.925532
56 MFK 0.771429 0.925532
57 MYA 0.771429 0.925532
58 5F9 0.771429 0.925532
59 UCC 0.771429 0.925532
60 DCC 0.771429 0.925532
61 SCD 0.77037 0.903226
62 4CA 0.768116 0.894737
63 HAX 0.766917 0.884211
64 KGJ 0.764706 0.868687
65 NMX 0.762963 0.858586
66 WCA 0.760563 0.925532
67 4CO 0.758865 0.894737
68 0FQ 0.758865 0.904255
69 J5H 0.756944 0.924731
70 MCD 0.755556 0.904255
71 KGP 0.755556 0.861386
72 YZS 0.755556 0.861386
73 CA6 0.755556 0.843137
74 UOQ 0.755245 0.905263
75 NHM 0.755245 0.905263
76 HDC 0.755245 0.925532
77 4KX 0.755245 0.956989
78 NHW 0.755245 0.905263
79 01A 0.753521 0.867347
80 CIC 0.751773 0.904255
81 MRS 0.75 0.925532
82 HFQ 0.75 0.885417
83 MRR 0.75 0.925532
84 KGA 0.748201 0.86
85 DAK 0.744828 0.915789
86 YNC 0.744828 0.935484
87 CAJ 0.744526 0.904255
88 0ET 0.741259 0.905263
89 8Z2 0.739726 0.93617
90 1CV 0.736111 0.924731
91 LCV 0.733813 0.852941
92 YE1 0.733813 0.893617
93 SO5 0.733813 0.852941
94 1HA 0.731544 0.905263
95 01K 0.726667 0.924731
96 7L1 0.725926 0.935484
97 CA8 0.723404 0.843137
98 NHQ 0.718121 0.913979
99 CCQ 0.715278 0.926316
100 COT 0.710526 0.904255
101 F8G 0.710526 0.947368
102 S0N 0.703448 0.884211
103 CA3 0.690323 0.904255
104 CA5 0.679245 0.867347
105 UCA 0.675 0.925532
106 CO7 0.673611 0.945652
107 93P 0.664596 0.894737
108 93M 0.654545 0.894737
109 COD 0.651852 0.913043
110 N9V 0.635762 0.894737
111 4BN 0.626437 0.947368
112 5TW 0.626437 0.947368
113 OXT 0.614943 0.907216
114 HMG 0.614379 0.913979
115 COA FLC 0.608392 0.913043
116 COA PLM 0.596154 0.914894
117 PLM COA 0.596154 0.914894
118 JBT 0.582418 0.87
119 BSJ 0.567416 0.876289
120 ASP ASP ASP ILE CMC NH2 0.558824 0.884211
121 PAP 0.552846 0.75
122 ACE SER ASP ALY THR NH2 COA 0.521739 0.904255
123 191 0.50625 0.918367
124 SFC 0.505952 0.946237
125 RFC 0.505952 0.946237
126 PPS 0.503876 0.7
127 A3P 0.491935 0.73913
128 0WD 0.486667 0.787234
129 PTJ 0.43662 0.806452
130 3AM 0.432 0.728261
131 PAJ 0.428571 0.817204
132 3OD 0.426573 0.763441
133 ATR 0.425373 0.73913
134 PUA 0.425 0.778947
135 A22 0.42446 0.752688
136 ADP 0.419847 0.76087
137 A2D 0.418605 0.741935
138 HQG 0.417266 0.752688
139 SAP 0.414815 0.765957
140 AGS 0.414815 0.765957
141 9BG 0.414013 0.731959
142 OAD 0.412587 0.763441
143 48N 0.407895 0.768421
144 2A5 0.407407 0.782609
145 A2R 0.407143 0.752688
146 8LE 0.405797 0.784946
147 NA7 0.402778 0.793478
148 9X8 0.402778 0.765957
149 A A A 0.402778 0.771739
150 BA3 0.401515 0.741935
151 HEJ 0.4 0.76087
152 YLB 0.4 0.840426
153 ATP 0.4 0.76087
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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