Compound | Residue | Dist. (Å) | Energy (kcal mol−1) | Intermolecular energy (kcal mol−1) | H-bond energy (kcal mol−1) | a K i |
---|---|---|---|---|---|---|
BrdU | Asp13 | 3.15 | −2.25 | −127.16 | −10.49 | 7 μM |
Arg41 | 3.10 | −1.71 | ||||
Arg72 | 2.87 | −2.50 | ||||
3.09 | −2.09 | |||||
Tyr144 | 3.21 | −1.94 | ||||
H2O | 3.09 | −2.50 | ||||
3.26 | −1.70 | |||||
CldU | Asp13 | 3.04 | −2.50 | −129.63 | −8.11 | 15 μM |
Arg41 | 2.74 | −1.55 | ||||
Arg72 | 2.60 | −2.34 | ||||
2.95 | −1.69 | |||||
Gly98 | 3.35 | −.02 | ||||
IdU | Asp13 | 3.16 | −2.18 | −125.97 | −10.43 | 23 μM |
Arg41 | 3.10 | −1.75 | ||||
Arg72 | 2.79 | −2.50 | ||||
2.99 | −2.05 | |||||
Tyr144 | 3.21 | −1.94 | ||||
H2O | 3.10 | −2.50 | ||||
3.26 | −1.68 | |||||
dT | Asp13 | 3.32 | −1.41 | −123.49 | −9.18 | 25 μM |
Arg41 | 3.10 | −1.59 | ||||
Arg72 | 2.82 | −1.97 | ||||
2.63 | −2.44 | |||||
Tyr101 | 3.47 | −.62 | ||||
Tyr144 | 3.37 | −1.14 | ||||
H2O | 3.07 | −2.50 | ||||
3.39 | −1.04 | |||||
3.19 | −2.04 | |||||
BvdU | Arg72 | 2.60 | −1.99 | −119.06 | −4.11 | .5 mM |
2.60 | −2.01 | |||||
Tyr94 | 3.57 | −.11 | ||||
H2O | 2.61 | −2.50 | ||||
3.10 | −2.50 | |||||
FdU | Asp13 | 3.11 | −2.45 | −116.32 | −9.49 | .7 mM |
Arg41 | 2.74 | −1.57 | ||||
Arg72 | 3.10 | −2.09 | ||||
2.94 | −2.47 | |||||
Tyr101 | 3.42 | −.90 | ||||
H2O | 3.54 | −.31 | ||||
dU | Asp13 | 3.10 | −2.49 | −105.17 | −11.20 | 1.0 mM |
Arg41 | 3.10 | −1.15 | ||||
Arg72 | 3.09 | −2.32 | ||||
3.00 | −2.50 | |||||
Tyr101 | 3.45 | −.77 | ||||
Tyr144 | 3.20 | −1.98 | ||||
H2O | 3.31 | −1.43 | ||||
3.41 | −.95 | |||||
2.86 | −2.50 |
aExperimental data.27