. 2006 Aug 10;61(6):1457–1468. doi: 10.1111/j.1365-2958.2006.05332.x

Table 2.

Potential hydrogen-bonding contacts (≤3.5 Å) formed by the cofactor (NADP⁺) and inhibitor MTX in TbPTR1 active site A.

Cofactor atom	Partner	MTX atom	Partner
Adenine N6	OD1 Asp62	Pteridine N1	α-Phosphate O2P
Adenine N6	Water	Pteridine N2	OG Ser95
Adenine N7	Water	Pteridine N2	O Ser95
Adenine N1	N Leu63	Pteridine N3	Nicotinamide O2'
Adenine O2′	Water	Pteridine N4	OH Tyr174
Adenine O1P	N Ser37	Pteridine N4	Water
Adenine O1P	N His35	Pteridine N5	Water
Adenine O1P	Water	Pteridine N8	Water
Adenine O2P	OG Ser37	pABA O	Water
Adenine O2P	Water	pABA N	Water
Adenine O2P^a	Adenine O3'	γ-Glu O1	Water
Adenine O3P	N Asn36	γ-Glu O2	Water
Adenine O3P	Two waters	γ-Glu N	Water
Adenine ribose O3′^a	Adenine O2P	γ-Glu OE1	Water
Adenine ribose O3′	Two waters	γ-Glu OE2	Water
α-Phosphate O1P	Water
α-Phosphate O2P	N1 MTX pteridine
a-Phosphate O2P	Two waters
β-Phosphate O1P	N Ile15
β-Phosphate O1P	Water
β-Phosphate O2P	NH1 Arg14
β-Phosphate O2P^a	Nicotinamide N7
β-Phosphate O5^a ^b	Nicotinamide C2
Nicotinamide ribose C5^b	OD1 Asn93
Nicotinamide ribose O3′	NZ Lys178
Nicotinamide ribose O3′	O Asn93
Nicotinamide ribose O3′	Water
Nicotinamide ribose O2′	NZ Lys178
Nicotinamide ribose O2′	N3 MTX pteridine
Nicotinamide C2^a ^b	β-Phosphate O5
Nicotinamide C4^b	O Gly205
Nicotinamide C5^b	Water
Nicotinamide C6^b	O Cys160
Nicotinamide O7	N Ser207
Nicotinamide N7	O Leu208
Nicotinamide N7^a	β-Phosphate O2P

^a.

Intramolecular interaction.

^b.

C-H···O interactions.