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Fluorine in PDB 3ipn: Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7

Protein crystallography data

The structure of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7, PDB code: 3ipn was solved by K.A.Satyshur, M.D.Shoulders, R.T.Raines, K.T.Forest, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.21
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 26.400, 25.300, 61.900, 90.00, 90.05, 90.00
R / Rfree (%) n/a / 25.8

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 41;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 (pdb code 3ipn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 41 binding sites of Fluorine where determined in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7, PDB code: 3ipn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 41 in 3ipn

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Fluorine binding site 1 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2

b:43.5
occ:1.00
 FD A:FP92 0.0 43.5 1.0
CG A:FP92 1.5 33.2 1.0
CD A:FP92 2.1 29.3 1.0
CB A:FP92 2.5 34.5 1.0
N A:FP92 2.8 29.6 1.0
CA A:FP92 3.0 31.9 1.0
CE C:MP81 3.3 40.1 1.0
CG C:MP81 3.7 38.0 1.0
C A:MP81 3.9 28.1 1.0
CD C:MP81 4.3 38.5 1.0
CA A:MP81 4.5 32.9 1.0
C A:FP92 4.5 30.3 1.0
CB C:MP81 4.5 31.4 1.0
O D:HOH154 4.5 32.1 1.0
O A:HOH105 4.6 29.6 1.0
O A:MP81 4.7 35.9 1.0
O D:HOH163 4.7 59.3 1.0

Fluorine binding site 2 out of 41 in 3ipn

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Fluorine binding site 2 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F5

b:16.0
occ:1.00
 FD A:FP95 0.0 16.0 1.0
CG A:FP95 1.5 14.6 1.0
CD A:FP95 2.3 14.8 1.0
CB A:FP95 2.4 15.6 1.0
N A:FP95 2.9 14.1 1.0
CA A:FP95 3.0 14.7 1.0
CE C:MP84 3.2 18.9 1.0
CG C:MP84 3.4 16.8 1.0
CD C:MP84 3.9 18.0 1.0
C A:MP84 4.1 14.2 1.0
O A:HOH46 4.2 20.8 1.0
O A:HOH122 4.2 23.5 1.0
C A:FP95 4.4 14.2 1.0
O C:HOH59 4.7 18.4 1.0
CA A:MP84 4.7 17.0 1.0
CB C:MP84 4.8 18.3 1.0
O A:MP84 4.8 15.2 1.0
O A:HOH97 4.9 32.0 1.0

Fluorine binding site 3 out of 41 in 3ipn

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Fluorine binding site 3 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F8

b:14.8
occ:1.00
 FD A:FP98 0.0 14.8 1.0
CG A:FP98 1.5 12.4 1.0
CD A:FP98 2.4 13.2 1.0
CB A:FP98 2.4 12.8 1.0
N A:FP98 2.9 12.3 1.0
CA A:FP98 3.0 11.6 1.0
CE C:MP87 3.3 14.6 1.0
CG C:MP87 3.3 12.1 1.0
O A:HOH25 3.6 13.2 1.0
CD C:MP87 3.8 11.5 1.0
O3 A:CO3201 3.8 14.4 1.0
C A:CO3201 4.0 17.9 1.0
C A:MP87 4.0 11.4 1.0
O1 A:CO3201 4.2 13.6 1.0
O2 A:CO3201 4.4 14.4 1.0
C A:FP98 4.4 12.0 1.0
CA A:MP87 4.7 12.2 1.0
CB C:MP87 4.7 10.9 1.0
O A:MP87 4.8 11.8 1.0
O C:MP87 5.0 10.6 1.0
N C:MP87 5.0 10.3 1.0

Fluorine binding site 4 out of 41 in 3ipn

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Fluorine binding site 4 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F11

b:15.0
occ:1.00
 FD A:FP911 0.0 15.0 1.0
CG A:FP911 1.5 11.5 1.0
CD A:FP911 2.3 11.1 1.0
CB A:FP911 2.4 10.6 1.0
N A:FP911 2.9 9.2 1.0
O C:HOH116 3.0 23.9 1.0
CA A:FP911 3.0 9.3 1.0
CE C:MP810 3.0 12.1 1.0
CG C:MP810 3.1 9.6 1.0
O C:HOH90 3.3 19.2 1.0
CD C:MP810 3.4 9.5 1.0
O A:HOH56 3.6 26.6 1.0
O C:HOH22 3.9 46.4 1.0
C A:MP810 4.0 8.8 1.0
C A:FP911 4.5 9.2 1.0
O C:HOH23 4.5 13.1 1.0
O A:HOH53 4.5 21.3 1.0
CB C:MP810 4.6 9.6 1.0
CA A:MP810 4.7 9.0 1.0
N C:MP810 4.7 7.8 1.0
O A:MP810 4.7 9.0 1.0
O A:HOH24 4.8 16.0 1.0
O C:MP810 5.0 7.8 1.0

Fluorine binding site 5 out of 41 in 3ipn

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Fluorine binding site 5 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F14

b:13.8
occ:1.00
 FD A:FP914 0.0 13.8 1.0
CG A:FP914 1.5 11.2 1.0
CD A:FP914 2.4 12.0 1.0
CB A:FP914 2.4 12.1 1.0
N A:FP914 3.0 9.7 1.0
CA A:FP914 3.0 10.7 1.0
CE C:MP813 3.2 14.6 1.0
CG C:MP813 3.3 13.0 1.0
CD C:MP813 3.8 11.2 1.0
O A:HOH26 4.0 17.9 1.0
C A:MP813 4.1 9.4 1.0
O C:HOH76 4.1 21.7 1.0
C A:FP914 4.4 9.2 1.0
CB C:MP813 4.6 12.2 1.0
CA A:MP813 4.8 10.6 1.0
O A:MP813 4.9 9.5 1.0
N C:MP813 4.9 9.6 1.0
O C:MP813 5.0 10.3 1.0

Fluorine binding site 6 out of 41 in 3ipn

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Fluorine binding site 6 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F17

b:18.7
occ:1.00
 FD A:FP917 0.0 18.7 1.0
CG A:FP917 1.5 16.4 1.0
CB A:FP917 2.3 16.9 1.0
CD A:FP917 2.4 16.2 1.0
CA A:FP917 2.9 14.7 1.0
N A:FP917 3.0 14.1 1.0
CE C:MP816 3.1 15.9 1.0
CG C:MP816 3.4 14.6 1.0
CD C:MP816 3.8 13.8 1.0
C A:MP816 4.1 11.9 1.0
O C:HOH111 4.2 30.8 1.0
C A:FP917 4.4 16.1 1.0
CA A:MP816 4.8 13.1 1.0
CB C:MP816 4.8 15.3 1.0
O A:MP816 4.9 13.3 1.0

Fluorine binding site 7 out of 41 in 3ipn

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Fluorine binding site 7 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F20

b:35.1
occ:1.00
 FD A:FP920 0.0 35.1 1.0
CG A:FP920 1.5 32.1 1.0
CB A:FP920 2.3 31.2 1.0
CD A:FP920 2.5 30.9 1.0
CG C:MP819 2.7 31.4 1.0
CA A:FP920 2.9 28.0 1.0
N A:FP920 3.0 28.3 1.0
CD C:MP819 3.2 29.8 1.0
CE C:MP819 3.4 39.8 1.0
O A:HOH130 3.5 40.2 1.0
O A:HOH175 3.7 55.9 1.0
O A:HOH22 3.9 36.8 1.0
CB C:MP819 4.0 29.0 1.0
O A:HOH156 4.0 50.7 1.0
C A:MP819 4.1 24.2 1.0
N C:MP819 4.4 26.4 1.0
C A:FP920 4.4 34.9 1.0
O C:MP819 4.5 31.9 1.0
CA C:MP819 4.7 28.0 1.0
O A:MP819 4.8 27.6 1.0
CA A:MP819 4.8 20.3 1.0
C C:MP819 4.8 31.7 1.0

Fluorine binding site 8 out of 41 in 3ipn

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Fluorine binding site 8 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:28.6
occ:1.00
 FD B:FP92 0.0 28.6 1.0
CG B:FP92 1.5 21.9 1.0
CD B:FP92 2.4 20.2 1.0
CB B:FP92 2.5 18.8 1.0
O A:HOH125 2.7 38.3 1.0
N B:FP92 2.9 20.2 1.0
CG A:MP84 3.0 19.6 1.0
CA B:FP92 3.1 18.6 1.0
CE A:MP84 3.1 25.0 1.0
O A:HOH121 3.3 31.3 1.0
CD A:MP84 3.4 19.1 1.0
C B:MP81 4.0 20.5 1.0
CB A:MP84 4.5 17.9 1.0
C B:FP92 4.5 17.1 1.0
O A:HOH78 4.6 20.8 1.0
O B:HOH145 4.6 32.7 1.0
N A:MP84 4.6 17.6 1.0
CA B:MP81 4.7 21.2 1.0
O B:MP81 4.8 19.7 1.0
O A:HOH85 4.8 21.6 1.0

Fluorine binding site 9 out of 41 in 3ipn

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Fluorine binding site 9 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F5

b:16.3
occ:1.00
 FD B:FP95 0.0 16.3 1.0
CG B:FP95 1.5 14.8 1.0
CB B:FP95 2.3 14.8 1.0
CD B:FP95 2.4 14.6 1.0
N B:FP95 2.9 12.3 1.0
CA B:FP95 2.9 12.1 1.0
CE A:MP87 3.2 16.2 1.0
CG A:MP87 3.2 15.2 1.0
CD A:MP87 3.8 14.4 1.0
C B:MP84 4.0 14.1 1.0
O B:HOH74 4.0 22.2 1.0
O A:HOH54 4.2 21.5 1.0
O A:HOH27 4.4 15.4 1.0
C B:FP95 4.4 10.5 1.0
CB A:MP87 4.6 14.1 1.0
O A:HOH166 4.6 51.4 1.0
CA B:MP84 4.7 15.7 1.0
O B:MP84 4.8 12.8 1.0
N A:MP87 4.9 11.5 1.0
O A:MP87 5.0 11.8 1.0

Fluorine binding site 10 out of 41 in 3ipn

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Fluorine binding site 10 out of 41 in the Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Fluorine and Methyl Modified Collagen: (Mepflpgly)7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F8

b:12.5
occ:1.00
 FD B:FP98 0.0 12.5 1.0
CG B:FP98 1.5 10.6 1.0
CB B:FP98 2.4 10.7 1.0
CD B:FP98 2.4 11.1 1.0
N B:FP98 3.0 9.4 1.0
CA B:FP98 3.0 9.5 1.0
CE A:MP810 3.1 11.9 1.0
CG A:MP810 3.4 9.9 1.0
CD A:MP810 3.9 9.3 1.0
O2 B:CO3203 4.1 13.4 1.0
O A:HOH28 4.1 16.8 1.0
C B:MP87 4.1 8.4 1.0
C B:CO3203 4.1 16.1 1.0
O3 B:CO3203 4.3 11.8 1.0
C B:FP98 4.5 10.0 1.0
O1 B:CO3203 4.6 13.3 1.0
CA B:MP87 4.8 10.8 1.0
O B:HOH41 4.8 16.2 1.0
CB A:MP810 4.8 9.6 1.0
O B:HOH23 4.9 16.3 1.0
O B:MP87 4.9 9.6 1.0

Reference:

M.D.Shoulders, K.A.Satyshur, K.T.Forest, R.T.Raines. Stereoelectronic and Steric Effects in Side Chains Preorganize A Protein Main Chain. Proc.Natl.Acad.Sci.Usa V. 107 559 2010.
ISSN: ISSN 0027-8424
PubMed: 20080719
DOI: 10.1073/PNAS.0909592107
Page generated: Wed Jul 31 19:32:49 2024

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