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. 2014 Jul 17;57(15):6704–6717. doi: 10.1021/jm500739f

Table 3. T. cruzi CYP51 Substrate Binding Cavity and Inhibitor-Contacting Residues.

T. cruzi CYP51 active site
 inhibitor-contacting residues (<4.5 Å)
secondary structural elements amino acid residues posaconazole (3K10)23 (R)-6 [LFD] (4CK8) (S)-2 [LFT] (4CK9) (S)-3 [LFS] (4CKA) VNF (3KSW)23
A′ helix (substrate access channel) I45 I45 I45      
V46 V46        
F48 F48 F48      
G49 G49 G49      
K50          
P52          
β1-1/β1-2 (substrate access channel) I70          
I72   I72(4.8 Å)      
V77          
B′ helix (substrate binding cavity) V102     V102(4.7 Å)    
Y103 Y103 Y103 Y103 Y103  
I105   I105      
M106 M106 M106 M106 M106 M106
F110 F110 F110 F110 F110 F110
B′/C loop (substrate binding cavity) V114          
A115     A115 A115 A115
Y116 Y116 Y116 Y116 Y116 Y116
C helix (substrate binding cavity)       M123 M123  
Q126     Q126 Q126 Q126
L127 L127 L127 L127 L127 L127
L130     L130 L130 L130
F″ helix (substrate access channel) P210 P210 P210      
A211 A211 A211      
V213 V213 V213      
F214 F214 F214      
I helix (substrate binding cavity) M284     M284 M284 M284
I285          
V286          
A287 A287 A287 A287 A287 A287
F290 F290 F290 F290 F290  
A291 A291 A291 A291 A291 A291
H294          
T295 T295 T295 T295 T295 T295
β4-1 (substrate binding cavity) L356 L356 L356 L356 L356 L356
L357 L357        
M358 M358        
V359          
M360          
R361          
β4 hairpin (substrate access channel) Y457 Y457        
H458 H458        
T459 T459        
M460 M460 M460 M460 M460 M460
V461         V461
V462          
Total no. of residues   25 19(20) 16 (17) 16 14