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Fluorine in PDB 6rkp: Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84

Enzymatic activity of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84

All present enzymatic activity of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84:
1.4.3.4;

Protein crystallography data

The structure of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84, PDB code: 6rkp was solved by L.G.Iacovino, D.Knez, N.Colettis, M.Sova, A.Pislar, J.Higgs, F.Kamecki, I.Mangialavori, A.Dolsak, S.Zakelj, J.Trontelj, J.Kos, N.M.Marder, S.Gobec, C.Binda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.70 / 1.70
Space group C 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 132.908, 223.657, 86.721, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 20.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84 (pdb code 6rkp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84, PDB code: 6rkp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6rkp

Go back to Fluorine Binding Sites List in 6rkp
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:29.3
occ:1.00
 FAC A:K72601 0.0 29.3 1.0
CAU A:K72601 1.3 26.8 1.0
FAD A:K72601 2.1 26.9 1.0
FAB A:K72601 2.2 27.5 1.0
CAR A:K72601 2.3 22.6 1.0
CAK A:K72601 2.7 20.4 1.0
CD1 A:LEU164 3.4 20.6 1.0
CAL A:K72601 3.6 21.9 1.0
CH2 A:TRP119 3.6 20.8 1.0
CZ2 A:TRP119 3.7 22.0 1.0
CG A:LEU164 3.8 19.4 1.0
CB A:PHE168 4.0 17.6 1.0
CAI A:K72601 4.1 20.5 1.0
O A:LEU164 4.2 16.5 1.0
CD2 A:LEU164 4.3 20.3 1.0
CA A:PHE168 4.4 17.7 1.0
CD2 A:LEU167 4.4 24.1 1.0
N A:PHE168 4.6 17.0 1.0
CAJ A:K72601 4.7 21.1 1.0
CG A:PHE168 4.8 18.8 1.0
CZ3 A:TRP119 4.9 20.5 1.0
CD1 A:PHE168 4.9 18.7 1.0
CD A:PRO104 4.9 27.0 1.0
C A:LEU164 5.0 16.6 1.0
CAQ A:K72601 5.0 20.3 1.0

Fluorine binding site 2 out of 6 in 6rkp

Go back to Fluorine Binding Sites List in 6rkp
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:26.9
occ:1.00
 FAD A:K72601 0.0 26.9 1.0
CAU A:K72601 1.3 26.8 1.0
FAB A:K72601 2.1 27.5 1.0
FAC A:K72601 2.1 29.3 1.0
CAR A:K72601 2.3 22.6 1.0
CAL A:K72601 3.0 21.9 1.0
CAK A:K72601 3.3 20.4 1.0
CD1 A:ILE199 3.6 23.4 1.0
CD A:PRO104 3.6 27.0 1.0
CZ2 A:TRP119 3.7 22.0 1.0
CH2 A:TRP119 3.7 20.8 1.0
CD2 A:PHE103 4.2 27.7 1.0
CAJ A:K72601 4.2 21.1 1.0
O A:PRO102 4.3 21.1 1.0
CG A:PRO104 4.4 27.1 1.0
CAI A:K72601 4.5 20.5 1.0
CB A:ILE199 4.5 19.8 1.0
CG1 A:ILE199 4.6 22.1 1.0
CA A:PHE103 4.6 25.8 1.0
CD1 A:LEU164 4.6 20.6 1.0
CG2 A:ILE199 4.6 20.4 1.0
CD2 A:LEU164 4.7 20.3 1.0
CE2 A:TRP119 4.7 20.9 1.0
CE2 A:PHE103 4.8 28.3 1.0
CZ3 A:TRP119 4.8 20.5 1.0
CAQ A:K72601 4.9 20.3 1.0
CG A:LEU164 4.9 19.4 1.0
N A:PRO104 4.9 25.8 1.0
CG A:PHE103 5.0 25.6 1.0

Fluorine binding site 3 out of 6 in 6rkp

Go back to Fluorine Binding Sites List in 6rkp
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:27.5
occ:1.00
 FAB A:K72601 0.0 27.5 1.0
CAU A:K72601 1.3 26.8 1.0
FAD A:K72601 2.1 26.9 1.0
FAC A:K72601 2.2 29.3 1.0
CAR A:K72601 2.2 22.6 1.0
CAL A:K72601 2.7 21.9 1.0
CAK A:K72601 3.4 20.4 1.0
CD1 A:ILE316 3.6 21.7 1.0
CG A:PRO104 3.6 27.1 1.0
CD A:PRO104 3.6 27.0 1.0
CG2 A:ILE316 3.6 20.2 1.0
CD1 A:LEU164 3.7 20.6 1.0
CAJ A:K72601 4.0 21.1 1.0
CG1 A:ILE316 4.1 20.1 1.0
CB A:ILE316 4.4 19.3 1.0
CAI A:K72601 4.6 20.5 1.0
CG A:LEU164 4.6 19.4 1.0
CD2 A:LEU167 4.8 24.1 1.0
CD2 A:LEU164 4.8 20.3 1.0
CAQ A:K72601 4.8 20.3 1.0
O A:PRO102 5.0 21.1 1.0

Fluorine binding site 4 out of 6 in 6rkp

Go back to Fluorine Binding Sites List in 6rkp
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:26.4
occ:1.00
 FAC B:K72601 0.0 26.4 1.0
CAU B:K72601 1.3 25.4 1.0
FAD B:K72601 2.1 25.2 1.0
FAB B:K72601 2.2 26.0 1.0
CAR B:K72601 2.3 21.9 1.0
CAK B:K72601 2.7 20.9 1.0
CH2 B:TRP119 3.5 16.9 1.0
CAL B:K72601 3.6 21.6 1.0
CD1 B:LEU164 3.6 20.7 1.0
CZ2 B:TRP119 3.7 17.0 1.0
CG B:LEU164 3.9 20.4 1.0
CB B:PHE168 4.0 15.8 1.0
CAI B:K72601 4.1 20.0 1.0
O B:LEU164 4.2 16.1 1.0
CD2 B:LEU164 4.3 22.0 1.0
CD2 B:LEU167 4.4 19.1 1.0
CA B:PHE168 4.4 16.4 1.0
N B:PHE168 4.6 15.3 1.0
CAJ B:K72601 4.7 19.9 1.0
CG B:PHE168 4.7 15.6 1.0
CZ3 B:TRP119 4.8 17.0 1.0
CD1 B:PHE168 4.8 16.1 1.0
CD B:PRO104 4.9 24.2 1.0
CAQ B:K72601 4.9 20.6 1.0

Fluorine binding site 5 out of 6 in 6rkp

Go back to Fluorine Binding Sites List in 6rkp
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:25.2
occ:1.00
 FAD B:K72601 0.0 25.2 1.0
CAU B:K72601 1.3 25.4 1.0
FAC B:K72601 2.1 26.4 1.0
FAB B:K72601 2.2 26.0 1.0
CAR B:K72601 2.3 21.9 1.0
CAL B:K72601 3.0 21.6 1.0
CAK B:K72601 3.3 20.9 1.0
CD B:PRO104 3.4 24.2 1.0
CD1 B:ILE199 3.6 21.0 1.0
CZ2 B:TRP119 3.6 17.0 1.0
CH2 B:TRP119 3.7 16.9 1.0
CG B:PRO104 4.1 24.5 1.0
CAJ B:K72601 4.3 19.9 1.0
O B:PRO102 4.3 21.1 1.0
CD1 B:PHE103 4.5 24.4 1.0
CAI B:K72601 4.5 20.0 1.0
CB B:ILE199 4.6 16.4 1.0
CA B:PHE103 4.7 23.0 1.0
CD2 B:LEU164 4.7 22.0 1.0
CD1 B:LEU164 4.7 20.7 1.0
CG1 B:ILE199 4.7 17.9 1.0
CE2 B:TRP119 4.7 16.4 1.0
CG2 B:ILE199 4.7 17.2 1.0
N B:PRO104 4.8 22.6 1.0
CZ3 B:TRP119 4.8 17.0 1.0
CG B:LEU164 4.9 20.4 1.0
CAQ B:K72601 4.9 20.6 1.0
CD1 B:ILE316 5.0 22.7 1.0

Fluorine binding site 6 out of 6 in 6rkp

Go back to Fluorine Binding Sites List in 6rkp
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 84 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:26.0
occ:1.00
 FAB B:K72601 0.0 26.0 1.0
CAU B:K72601 1.3 25.4 1.0
FAD B:K72601 2.2 25.2 1.0
FAC B:K72601 2.2 26.4 1.0
CAR B:K72601 2.3 21.9 1.0
CAL B:K72601 2.8 21.6 1.0
CAK B:K72601 3.4 20.9 1.0
CD1 B:ILE316 3.5 22.7 1.0
CG B:PRO104 3.6 24.5 1.0
CG2 B:ILE316 3.6 18.4 1.0
CD1 B:LEU164 3.7 20.7 1.0
CD B:PRO104 3.8 24.2 1.0
CG1 B:ILE316 4.0 19.9 1.0
CAJ B:K72601 4.1 19.9 1.0
CB B:ILE316 4.4 18.5 1.0
CD2 B:LEU167 4.5 19.1 1.0
CG B:LEU164 4.5 20.4 1.0
CAI B:K72601 4.6 20.0 1.0
CD2 B:LEU164 4.8 22.0 1.0
CAQ B:K72601 4.8 20.6 1.0

Reference:

D.Knez, N.Colettis, L.G.Iacovino, M.Sova, A.Pislar, J.Konc, S.Lesnik, J.Higgs, F.Kamecki, I.C.Mangialavori, A.Dolsak, S.Zakelj, J.Trontelj, J.Kos, C.Binda, M.Marder, S.Gobec. Stereoselective Activity of 1-Propargyl-4-Styrylpiperidine-Like Analogues That Can Discriminate Between Monoamine Oxidase Isoforms A and B. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 31917923
DOI: 10.1021/ACS.JMEDCHEM.9B01886
Page generated: Fri Aug 2 01:17:31 2024

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