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. Author manuscript; available in PMC: 2009 Nov 12.
Published in final edited form as: J Am Chem Soc. 2008 Oct 17;130(45):15002–15021. doi: 10.1021/ja803112w

Table 1.

Components and interactions within the quantum model and with the surrounding protein structure.

His233: ND1 → CuB and NE2 covalently linked to CE2 of I-Y237
Tyr237:

  • Phenol OH is 2.67 Å from HAS 801 O11 with angle CZ-OH-O11 = 117.8°

  • Phenol ring forms a π-interaction with ring of I-F272 at ∼ 4 Å

His282: NE2 → CuB

  • ND1 is 2.97 Å from OG of I-Thr302 with angle NE2-ND1-OG = 154°

  • ND1 is 2.75 Å from the carbonyl-O of I-Val279 with angle NE2-ND1-O = 119.5°

His283: NE2 → CuB

  • ND1 is 2.85 Å from HOH O54 with angle NE2-ND1-O = 155°

  • π-interaction of imidazole ring with indole ring of I-W229 at ∼4.2 Å

Asp372:

  • OD1 is 2.76 Å from HOH O23 with angle = 136.7°

  • OD2 is 2.51 Å from O1D of HAS 801 with angle CG2-OD2-O1D = 110.4°

His376:

  • ND1 is 2.65 A from O1D of HAS 801 with angle NE2-ND1-O1D = 163.9°

  • NE2 is 2.68 A from OE2 of II-E126 with angle ND1-NE2-OE2 = 152.5°

His384: NE2 → Fea3 of heme As

  • ND1 is 2.98 Å from carbonyl-O of I-G359 with angle NE2-ND1-OC = 128.1°

Arg449:

  • NH2 is 3.06 Å from of O1A of HAS 801 with angle CZ-NH2-O1A = 97.7°

  • NH1 is 2.65 Å from O2A of HAS 801 with angle CZ-NH1-O2A = 136.4°

  • NH1 is 2.97 Å from HOH O33 with angle CZ-NH1-O = 110.2°

HAS801:

  • O1A is 2.55 Å from OH of of I-Y133 with angle CZ-OH-O1A = 113.4°

  • O11 is 2.67 Å from OH of I-Y237 with angle C11-O11-OH = 120.6°

  • O11 is 2.89 Å from HOH O32 with angle C11-O11-O = 115.8°

  • O1D is 3. 88 Å from HOH O23

Four water molecules

  • HOH O54 is approximately tetrahedrally H-bonded from/to GOL 804 O1a at 3.42 Å, O2D of HAS 801 at 2.83 Å, O2A of HAS 801 at 2.62 Å, and ND1 of I-H283 at 2.85 Å

  • HOH O23 is 2.76 Å from OD1 of I-D372 with angle = 136.7° is is also 3.88 A from O1D of Has 801

  • HOH O33 lies 2.80 Å from O-atom HAS 801 O2D and 3.39 Å from the NE atom of I-Arg449.

  • HOH GOl O1 is treated as a water molecule that is bound to other water molecules forming a small cluster of 4 water molecules in the active-site molecule.

  • HOH O32 is 2.69 Å from OG of I-S309, which appears to like at the top of the K-pathway for proton uptake and 2.89 Å from the secondary alcohol side chain O11 of HAS. It is not included in the model.

a

All structural data taken from PDB entry 1xme.