Table 3.

LSCWs

LSCW	Nearest neighbors	Atom	Distance	B-factor	I	II	III	IV	V	VI	Remarks
g	Val-123	N	3.0	18.7	○	○	○	•	•	○	Replaces adenine N1
h	Glu-121	O	3.0	19.1	○	○	○	•	•	○	Replaces adenine N6
i	Glu-127	OE2	3.5	19.2	○	○	○	•	•	○	Replaces ribose 2′OH
j	Thr-51	O	3.3	48.3	○	○	○	•	○	○	Replaces ribose 5′OH
k	Lys-168	NZ	2.8	8.5	○	•	•	○	•	○	Replaces ATp (γ) P or Ser-P
m	ASCWa	OH2	3.3	—	○	○	○	○	•	○	Replaces ATP (β) P

Distances and temperature factors are taken from the C:PKI(5–24) binary complex except for j, which is taken from the C:PKS(5–24AS)-(P) binary complex. Filled and empty circles indicate the presence or absence, respectively, of the water molecule in each structure.