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Vanadium in PDB 6hwr: Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate

Enzymatic activity of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate

All present enzymatic activity of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate:
3.1.3.2;

Protein crystallography data

The structure of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate, PDB code: 6hwr was solved by D.Feder, L.R.Gahan, R.P.Mcgeary, L.W.Guddat, G.Schenk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.97 / 1.95
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 126.242, 126.242, 296.877, 90.00, 90.00, 120.00
R / Rfree (%) 16.3 / 19.9

Other elements in 6hwr:

The structure of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate also contains other interesting chemical elements:

Zinc (Zn) 4 atoms
Iron (Fe) 4 atoms
Sodium (Na) 5 atoms

Vanadium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Vanadium atom in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate (pdb code 6hwr). This binding sites where shown within 5.0 Angstroms radius around Vanadium atom.
In total 18 binding sites of Vanadium where determined in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate, PDB code: 6hwr:
Jump to Vanadium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Vanadium binding site 1 out of 18 in 6hwr

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Vanadium binding site 1 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 1 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:V520

b:58.7
occ:0.61
V07 C:H1T520 0.0 58.7 0.6
O05 C:H1T520 1.6 31.2 0.6
O07 C:H1T520 1.7 31.9 0.6
O06 C:H1T520 1.8 36.2 0.6
V06 C:H1T520 2.9 58.9 0.6
O04 C:H1T520 3.0 21.2 0.6
V01 C:H1T520 3.2 28.8 0.6
O03 C:H1T520 3.2 22.3 0.6
OH C:TYR365 3.3 29.2 1.0
O C:HOH840 3.4 37.6 1.0
O17 C:H1T520 3.9 44.7 0.6
O11 C:H1T520 3.9 43.3 0.6
O20 C:H1T520 3.9 43.3 0.6
NE2 C:HIS202 4.0 16.9 1.0
CE1 C:HIS295 4.1 26.2 1.0
CZ C:TYR365 4.2 30.2 1.0
O01 C:H1T520 4.3 22.4 0.6
CE1 C:TYR365 4.3 17.4 1.0
CE1 C:HIS325 4.3 19.5 1.0
NE2 C:HIS295 4.5 21.8 1.0
CE1 C:HIS202 4.7 15.6 1.0
O C:HOH978 4.8 43.9 1.0
NE2 C:HIS296 4.8 17.8 1.0
O02 C:H1T520 4.8 15.7 0.6

Vanadium binding site 2 out of 18 in 6hwr

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Vanadium binding site 2 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 2 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:V520

b:49.3
occ:0.61
V02 C:H1T520 0.0 49.3 0.6
O19 C:H1T520 1.6 42.2 0.6
O08 C:H1T520 1.6 35.5 0.6
O15 C:H1T520 1.6 58.5 0.6
O12 C:H1T520 1.6 48.2 0.6
V03 C:H1T520 2.8 78.6 0.6
O16 C:H1T520 3.2 45.0 0.6
N C:HIS296 3.2 16.5 1.0
O C:HOH601 3.5 44.5 1.0
O C:HOH814 3.6 24.7 1.0
NA C:NA519 3.6 32.5 1.0
O C:HOH667 3.7 32.0 1.0
CA C:HIS296 3.8 16.7 1.0
CD2 C:HIS295 3.8 21.4 1.0
O09 C:H1T520 3.9 57.5 0.6
O C:HOH606 4.0 41.1 1.0
OE2 C:GLU299 4.2 15.5 1.0
C C:HIS295 4.2 16.0 1.0
CA C:HIS295 4.3 20.0 1.0
ND1 C:HIS296 4.3 19.9 1.0
O C:ASN294 4.4 18.0 1.0
NE2 C:HIS295 4.7 21.8 1.0
V05 C:H1T520 4.8 75.2 0.6
CG C:HIS296 4.8 15.4 1.0
C C:HIS296 4.8 15.2 1.0
CG C:HIS295 4.8 22.9 1.0
N C:PHE297 4.9 14.7 1.0
O1 C:SO4504 4.9 42.4 1.0
CB C:HIS296 4.9 15.1 1.0
CE1 C:HIS296 4.9 22.9 1.0

Vanadium binding site 3 out of 18 in 6hwr

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Vanadium binding site 3 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 3 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:V520

b:78.6
occ:0.61
V03 C:H1T520 0.0 78.6 0.6
O09 C:H1T520 1.6 57.5 0.6
O15 C:H1T520 1.6 58.5 0.6
O16 C:H1T520 1.6 45.0 0.6
V05 C:H1T520 2.6 75.2 0.6
O14 C:H1T520 2.7 60.1 0.6
V02 C:H1T520 2.8 49.3 0.6
O19 C:H1T520 3.2 42.2 0.6
O12 C:H1T520 3.5 48.2 0.6
O11 C:H1T520 3.7 43.3 0.6
O18 C:H1T520 3.8 53.5 0.6
O C:HOH601 3.9 44.5 1.0
O08 C:H1T520 4.0 35.5 0.6
CD2 C:HIS295 4.2 21.4 1.0
NE2 C:HIS295 4.4 21.8 1.0
NH2 D:ARG258 4.5 44.4 1.0
O C:HOH606 4.8 41.1 1.0

Vanadium binding site 4 out of 18 in 6hwr

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Vanadium binding site 4 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 4 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:V520

b:54.9
occ:0.61
V04 C:H1T520 0.0 54.9 0.6
O13 C:H1T520 1.6 42.8 0.6
O18 C:H1T520 1.6 53.5 0.6
O10 C:H1T520 1.6 36.0 0.6
O17 C:H1T520 1.7 44.7 0.6
V05 C:H1T520 2.9 75.2 0.6
V06 C:H1T520 3.1 58.9 0.6
O11 C:H1T520 3.2 43.3 0.6
O16 C:H1T520 3.5 45.0 0.6
NH2 D:ARG258 3.5 44.4 1.0
NE D:ARG258 3.7 31.9 1.0
O20 C:H1T520 3.7 43.3 0.6
O C:HOH728 3.8 21.9 1.0
O C:HOH653 3.8 37.6 1.0
CE1 C:HIS296 4.0 22.9 1.0
O14 C:H1T520 4.1 60.1 0.6
CZ D:ARG258 4.1 41.0 1.0
O06 C:H1T520 4.1 36.2 0.6
ND1 C:HIS296 4.7 19.9 1.0
O C:HOH675 4.7 34.9 1.0
CD D:ARG258 4.9 24.7 1.0

Vanadium binding site 5 out of 18 in 6hwr

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Vanadium binding site 5 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 5 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:V520

b:75.2
occ:0.61
V05 C:H1T520 0.0 75.2 0.6
O11 C:H1T520 1.6 43.3 0.6
O18 C:H1T520 1.6 53.5 0.6
O14 C:H1T520 1.6 60.1 0.6
O16 C:H1T520 1.6 45.0 0.6
V03 C:H1T520 2.6 78.6 0.6
V04 C:H1T520 2.9 54.9 0.6
O09 C:H1T520 3.0 57.5 0.6
O17 C:H1T520 3.4 44.7 0.6
O10 C:H1T520 3.7 36.0 0.6
O06 C:H1T520 3.9 36.2 0.6
NH2 D:ARG258 4.0 44.4 1.0
O15 C:H1T520 4.1 58.5 0.6
O13 C:H1T520 4.1 42.8 0.6
NE2 C:HIS295 4.2 21.8 1.0
O19 C:H1T520 4.3 42.2 0.6
V06 C:H1T520 4.6 58.9 0.6
CE1 C:HIS296 4.6 22.9 1.0
V02 C:H1T520 4.8 49.3 0.6
CD2 C:HIS295 4.8 21.4 1.0

Vanadium binding site 6 out of 18 in 6hwr

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Vanadium binding site 6 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 6 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:V520

b:58.9
occ:0.61
V06 C:H1T520 0.0 58.9 0.6
O20 C:H1T520 1.6 43.3 0.6
O17 C:H1T520 1.6 44.7 0.6
O07 C:H1T520 2.3 31.9 0.6
O06 C:H1T520 2.7 36.2 0.6
V07 C:H1T520 2.9 58.7 0.6
V04 C:H1T520 3.1 54.9 0.6
O13 C:H1T520 3.5 42.8 0.6
O01 C:H1T520 3.5 22.4 0.6
O C:HOH675 3.6 34.9 1.0
O11 C:H1T520 3.6 43.3 0.6
ND2 C:ASN201 3.7 14.0 1.0
V01 C:H1T520 3.8 28.8 0.6
NE2 C:HIS202 3.9 16.9 1.0
O04 C:H1T520 4.0 21.2 0.6
O18 C:H1T520 4.0 53.5 0.6
O C:HOH840 4.0 37.6 1.0
O10 C:H1T520 4.3 36.0 0.6
O05 C:H1T520 4.4 31.2 0.6
CE1 C:HIS296 4.5 22.9 1.0
CE1 C:HIS202 4.5 15.6 1.0
O C:HOH875 4.5 30.6 1.0
V05 C:H1T520 4.6 75.2 0.6
O03 C:H1T520 4.7 22.3 0.6
NE2 C:HIS296 4.8 17.8 1.0
CD2 C:HIS202 4.8 16.7 1.0
CG C:ASN201 5.0 16.7 1.0

Vanadium binding site 7 out of 18 in 6hwr

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Vanadium binding site 7 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 7 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:V520

b:28.8
occ:0.61
V01 C:H1T520 0.0 28.8 0.6
O04 C:H1T520 1.7 21.2 0.6
O02 C:H1T520 1.8 15.7 0.6
O01 C:H1T520 1.8 22.4 0.6
O03 C:H1T520 1.8 22.3 0.6
O07 C:H1T520 1.9 31.9 0.6
FE C:FE502 2.9 21.7 0.8
ZN C:ZN501 3.1 20.8 0.9
V07 C:H1T520 3.2 58.7 0.6
O05 C:H1T520 3.3 31.2 0.6
OD2 C:ASP164 3.5 14.2 1.0
NE2 C:HIS325 3.6 17.8 1.0
O06 C:H1T520 3.6 36.2 0.6
NE2 C:HIS202 3.6 16.9 1.0
CE1 C:HIS325 3.7 19.5 1.0
V06 C:H1T520 3.8 58.9 0.6
NE2 C:HIS296 3.8 17.8 1.0
CD2 C:HIS202 3.8 16.7 1.0
O C:HIS323 3.8 17.7 1.0
ND1 C:HIS323 3.9 13.4 1.0
ND2 C:ASN201 4.1 14.0 1.0
CE1 C:HIS323 4.1 16.9 1.0
OD1 C:ASN201 4.3 17.9 1.0
OH C:TYR167 4.4 16.4 1.0
OD2 C:ASP135 4.5 18.6 1.0
CE1 C:HIS296 4.6 22.9 1.0
O17 C:H1T520 4.6 44.7 0.6
CG C:ASN201 4.7 16.7 1.0
CE2 C:TYR167 4.7 14.0 1.0
CG C:ASP164 4.7 13.8 1.0
CD2 C:HIS325 4.7 13.5 1.0
C C:HIS323 4.8 15.9 1.0
CD2 C:HIS296 4.8 17.8 1.0
ND1 C:HIS325 4.8 17.8 1.0
CE1 C:HIS202 4.9 15.6 1.0
CA C:HIS323 4.9 14.1 1.0
CE1 C:HIS295 4.9 26.2 1.0
CG C:HIS323 5.0 15.0 1.0

Vanadium binding site 8 out of 18 in 6hwr

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Vanadium binding site 8 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 8 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:V521

b:67.4
occ:0.63
V02 B:VV6521 0.0 67.4 0.6
O07 B:VV6521 1.7 32.5 0.6
O06 B:VV6521 1.7 37.6 0.6
O05 B:VV6521 1.9 46.7 0.6
O01 B:VV6521 2.8 26.6 0.6
V03 B:VV6521 3.0 71.5 0.6
V01 B:VV6521 3.1 29.8 0.6
O09 B:VV6521 3.4 56.2 0.6
O17 B:VV6521 3.5 46.6 0.6
O B:HOH1041 3.6 36.8 1.0
O03 B:VV6521 3.7 22.9 0.6
O04 B:VV6521 3.8 23.1 0.6
NE2 B:HIS202 3.8 23.0 1.0
OH B:TYR365 4.0 35.9 1.0
CE1 B:HIS295 4.1 27.6 1.0
NE2 B:HIS296 4.4 17.8 1.0
NE2 B:HIS295 4.4 27.3 1.0
V05 B:VV6521 4.4 63.7 0.6
CE1 B:HIS202 4.5 18.7 1.0
CE1 B:HIS325 4.5 19.9 1.0
CE1 B:HIS296 4.6 24.2 1.0
V04 B:VV6521 4.6 67.7 0.6
O11 B:VV6521 4.7 47.8 0.6
O02 B:VV6521 4.7 19.2 0.6
O14 B:VV6521 4.8 60.4 0.6
CE1 B:TYR365 4.8 24.8 1.0
CD2 B:HIS202 4.9 20.6 1.0
CZ B:TYR365 4.9 35.4 1.0

Vanadium binding site 9 out of 18 in 6hwr

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Vanadium binding site 9 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 9 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:V521

b:82.4
occ:0.63
V06 B:VV6521 0.0 82.4 0.6
O10 B:VV6521 1.6 64.4 0.6
O08 B:VV6521 1.6 52.4 0.6
O16 B:VV6521 1.6 48.6 0.6
O13 B:VV6521 1.6 62.3 0.6
V05 B:VV6521 2.8 63.7 0.6
O11 B:VV6521 2.9 47.8 0.6
O B:HOH616 3.5 40.5 1.0
O B:HOH621 3.6 27.1 1.0
O14 B:VV6521 3.7 60.4 0.6
O09 B:VV6521 4.0 56.2 0.6
NH1 A:ARG258 4.4 47.0 1.0
CD2 B:HIS295 4.4 25.1 1.0
NE2 B:HIS295 4.5 27.3 1.0

Vanadium binding site 10 out of 18 in 6hwr

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Vanadium binding site 10 out of 18 in the Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 10 of Red Kidney Bean Purple Acid Phosphatase in Complex with Adenosine Divanadate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:V521

b:63.7
occ:0.63
V05 B:VV6521 0.0 63.7 0.6
O13 B:VV6521 1.6 62.3 0.6
O11 B:VV6521 1.6 47.8 0.6
O09 B:VV6521 1.6 56.2 0.6
O14 B:VV6521 1.6 60.4 0.6
V06 B:VV6521 2.8 82.4 0.6
V04 B:VV6521 2.9 67.7 0.6
O16 B:VV6521 3.3 48.6 0.6
O08 B:VV6521 3.4 52.4 0.6
O05 B:VV6521 3.4 46.7 0.6
V03 B:VV6521 3.5 71.5 0.6
NE2 B:HIS295 3.6 27.3 1.0
O15 B:VV6521 3.8 39.0 0.6
O10 B:VV6521 4.0 64.4 0.6
O12 B:VV6521 4.2 53.5 0.6
CE1 B:HIS296 4.3 24.2 1.0
CD2 B:HIS295 4.3 25.1 1.0
NH1 A:ARG258 4.3 47.0 1.0
V02 B:VV6521 4.4 67.4 0.6
CE1 B:HIS295 4.6 27.6 1.0
O17 B:VV6521 4.8 46.6 0.6
O06 B:VV6521 4.9 37.6 0.6
ND1 B:HIS296 5.0 20.2 1.0

Reference:

D.Feder, L.R.Gahan, R.P.Mcgeary, L.W.Guddat, G.Schenk. The Binding Mode of An Adp Analogue to A Metallohydrolase Mimics the Likely Transition State. Chembiochem V. 20 1536 2019.
ISSN: ESSN 1439-7633
PubMed: 30719821
DOI: 10.1002/CBIC.201900077
Page generated: Wed Dec 16 02:31:44 2020

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