Table 8A
List of putative hydrogen bonds formed by HIS 63 (β-chain) in PDB entry 1A4F 

Atom From βHis63

Contacting Atom

Dist

Surf

Name

Class

Residue

Name

Class

N

III

MET

59B

O

II

3

4

O

II

GLY

64B

N

III

2.3

1.2

O

II

VAL

67B

N

III

2.9

20.1

O

II

LYS

66B

N

III

3

2.8

ND1

I

HEM

150B

O2D

II

4.7

2

NE2

I

OXY

150B

O2

I

2.7

21

NE2

I

OXY

150B

O1

I

3.1

1

 
Dist  - distance (Å) between the atoms; Surf  - contact surface area (Å2) between the atoms

To define the hydrophobic-hydrophilic properties of the contacting atoms, eight atom classes have been introduced (Sobolev V., Wade R.C., Vriend G. and Edelman M. PROTEINS (1996) 25, 120-129).

Contacts of Structural Units (CSU) were derived with CSU (Sobolev V., Sorokine A., Prilusky J., Abola E.E. and Edelman M. (1999) Automated analysis of interatomic contacts in proteins. Bioinformatics, 15, 327-332). <http://bip.weizmann.ac.il/oca-bin/csu?PDB_ID=1a4f#ref1>

I

Hydrophilic    

N and O that can donate and accept hydrogen bonds (e.g., oxygen of

hydroxyl group of Ser. or Thr)

II

Acceptor       

N or O that can only accept a hydrogen bond

III

Donor          

N that can only donate a hydrogen bond

IV

Hydrophobic    

Cl, Br, I and all C atoms that are not in aromatic rings and do not have

a covalent bond to a N or O atom

V

Aromatic        

C in aromatic rings irrespective of any other bonds formed by the atom

VI

Neutral        

C atoms that have a covalent bond to at least one atom of class 1 or two

or more atoms from class 2 or 3; N if it has covalent bonds with 3 carbon

VII

Neutral-donor  

C atoms that have a covalent bond with only one atom of class III

VIII

Neutral-acceptor

C atoms that have a covalent bond with only one atom of class II