Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations

Table 2

List of contacts between CAII and 1.

CAII			1
Residue		Atom	Atom^a	Distance [Å]^b
	Zn	ZN	N2	1.87
	Zn	ZN	S	3.04
	Zn	ZN	O2	3.05
92	Gln	OE1	B6	3.47
92	Gln	OE1	B11	3.52
92	Gln	CD	B6	3.84
94	His	CE1	O2	2.97
94	His	NE2	N2	3.23
94	His	NE2	O2	3.31
94	His	CE1	C3	3.67
94	His	NE2	S	3.81
94	His	CE1	N2	3.82
94	His	CE1	S	3.84
94	His	NE2	C3	3.94
96	His	NE2	N2	3.14
96	His	CE1	N2	3.56
119	His	ND1	N2	3.39
119	His	ND1	O2	3.88
119	His	CE1	N2	3.96
121	Val	CG2	O2	3.82
131	Phe	CZ	B8	3.83
131	Phe	CZ	B7	3.97
198	Leu	CA	O1	3.09
198	Leu	C	O1	3.36
198	Leu	CB	O1	3.60
198	Leu	CD2	O1	3.63
198	Leu	CD1	B3	3.86
199	Thr	N	O1	2.70
199	Thr	OG1	N2	2.74
199	Thr	OG1	O1	3.58
199	Thr	OG1	S	3.78
199	Thr	N	S	3.83
199	Thr	CA	O1	3.83
199	Thr	CB	N2	3.98
200	Thr	OG1	N1	3.02
200	Thr	OG1	C3	3.14
200	Thr	OG1	B4	3.36
200	Thr	OG1	B3	3.56
200	Thr	OG1	C1	3.66

Atom labels correspond to those shown in Figure 1(a).
^bAll contacts with a distance between ligand and protein (or Zn) atoms less than or equal to 4 Å are listed.
^cPolar interactions are highlighted in bold.