| | Ligand-protein complex | Hydrogen bond | Van der Waals interaction | | Name | DS | RMSD | L | | T | D | E |
| | [Cu-NHC1]-4G9M | –11.4 | 1.16 | Cu | O, glu102 | Metal | 2.38 | –1.7 | arg(b)107, arg(a)107, gln(a)57, asn(b)130, asn(a)56, gly(a)55, val(b)93, glu(a)102, leu(b)108, asn(b)129, asp(a)91 | | N | O, glu102 | Ionic | 3.92 | –0.7 | | [Cu-NHSi1]-4G9M | –11.8 | 1.37 | N | O, asp96 | Ionic | 3.24 | –3.1 | lys(a)97, ala(b)7, trp(b)51, gly(b)53, thr(b)52 | | 6-Ring | C, asp96 | π-H | 3.64 | –0.7 | | [Cu-NHC2]-4G9M | –12.9 | 1.73 | C | O, glu102 | H-donor | 3.04 | –0.9 | lys(a)54, asn(b)129, gln(a)57, leu(b)108, pro(a)89, val(a)58, asp(a)91, ala(a)104, arg(b)107, arg(a)107, val(b)93, lys(a)54 | | Cl | O, leu90 | H-donor | 2.28 | –0.3 | | N | O, glu102 | Ionic | 3.39 | –2.4 | | 5-Ring | C, gly55 | π-H | 4.72 | –0.7 | | 6-Ring | N, asn 56 | π-H | 4.61 | –0.8 | | [Cu-NHSi2]-4G9M | –11.7 | 1.40 | N | O, asp96 | Ionic | 3.87 | –0.8 | ala(b)7, lys(b)50, trp(b)51, gly(b)53, lys(a)97, asp(a)133 | | 5-Ring | C, asp96 | π-H | 4.01 | –0.7 | | [Cu-NHC1]-6JBR | –12.3 | 0.76 | Cl | O, asp153 | H-donor | 3.55 | –1.7 | met390, gly389, asn391, val393, leu392, gly42, leu44, gly43, arg327, tyr154, his181, trp108, thr182 | | Cl | O, asp153 | H-donor | 2.83 | –0.7 | | N | O, asp338 | Ionic | 3.95 | –0.6 | | 5-Ring | N, arg289 | π-cation | 4.09 | –1.4 | | 5-Ring | N, lys294 | π-cation | 4.07 | –1.3 | | [Cu-NHSi1]-6JBR | –12.6 | 0.74 | Si | N, gly43 | H-acceptor | 3.32 | –3.2 | gly389, leu392, asp388, met390, trp108, his181, asn391, val393, gly42, leu44, val324, arg327 | | Si | N, arg289 | H-acceptor | 3.65 | -0.1 | | 5-Ring | N, arg289 | π-cation | 4.19 | -1.4 | | 5-Ring | N, lys294 | π-cation | 3.92 | -1.2 | | [Cu-NHC2]-6JBR | –13.0 | 1.16 | Cl | O, asp153 | H-donor | 2.69 | –0.5 | val393, ser41, leu44, gly42, arg327, his181, trp108, his212, met390, gly389, asp388 | | 5-Ring | N, gly43 | π-H | 3.60 | –0.8 | | 5-Ring | N, arg289 | π-cation | 3.64 | -0.6 | | 5-Ring | N, lys94 | π-cation | 4.13 | -6.2 | | [Cu-NHSi2]-6JBR | –13.4 | 1.14 | Cl | N, arg327 | H-acceptor | 3.46 | –0.7 | asn391, asp388, leu392, met390, ser41, val393, leu44, gly42, val324, val287, asp288, asp153, his181, thr182, trp108 | | Si | N, gly43 | H-acceptor | 3.10 | –1.6 | | Si | N, arg289 | H-acceptor | 3.76 | –1.3 | | 5-Ring | N, gly43 | π-H | 3.42 | –1.8 | | 5-Ring | N, arg289 | π-cation | 4.15 | –2.2 | | 5-Ring | N, arg289 | π-cation | 4.48 | –0.7 | | 5-Ring | N, lys294 | π-cation | 3.78 | –8.5 |
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