Fluorine in PDB 8k4z: Crystal Structure of Human Mmp-7 in Complex with Inhibitor

Enzymatic activity of Crystal Structure of Human Mmp-7 in Complex with Inhibitor

All present enzymatic activity of Crystal Structure of Human Mmp-7 in Complex with Inhibitor:
3.4.24.23;

Protein crystallography data

The structure of Crystal Structure of Human Mmp-7 in Complex with Inhibitor, PDB code: 8k4z was solved by M.Kamitani, M.Mima, Y.Oka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.60 / 1.70
Space group I 4
Cell size a, b, c (Å), α, β, γ (°) 75.799, 75.799, 60.53, 90, 90, 90
R / Rfree (%) 20.3 / 23.9

Other elements in 8k4z:

The structure of Crystal Structure of Human Mmp-7 in Complex with Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Iodine (I) 1 atom
Calcium (Ca) 2 atoms
Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Mmp-7 in Complex with Inhibitor (pdb code 8k4z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Mmp-7 in Complex with Inhibitor, PDB code: 8k4z:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8k4z

Go back to Fluorine Binding Sites List in 8k4z
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Mmp-7 in Complex with Inhibitor


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 Mmp-7 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:15.4
occ:1.00
F47 B:7SF1 0.0 15.4 1.0
C44 B:7SF1 1.3 15.0 1.0
F45 B:7SF1 2.1 16.1 1.0
F46 B:7SF1 2.1 16.9 1.0
C42 B:7SF1 2.3 14.2 1.0
C40 B:7SF1 2.9 14.8 1.0
CL1 B:7SF1 3.0 18.2 1.0
C43 B:7SF1 3.4 13.0 1.0
CB A:ALA211 3.6 10.0 1.0
CD1 A:TYR236 3.6 17.0 1.0
CA A:ALA211 3.8 10.6 1.0
CG2 A:ILE206 4.1 13.0 1.0
C39 B:7SF1 4.3 14.4 1.0
CB A:TYR236 4.3 18.7 1.0
CG A:TYR236 4.3 17.6 1.0
CE1 A:TYR236 4.3 15.9 1.0
CD1 A:LEU176 4.5 12.8 1.0
C37 B:7SF1 4.6 13.1 1.0
N A:ALA211 4.6 10.7 1.0
C A:ALA211 4.9 10.2 1.0
O A:ALA211 4.9 9.6 1.0
C38 B:7SF1 5.0 13.6 1.0
CA A:TYR236 5.0 21.2 1.0
NE2 A:GLN215 5.0 12.0 1.0

Fluorine binding site 2 out of 3 in 8k4z

Go back to Fluorine Binding Sites List in 8k4z
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Mmp-7 in Complex with Inhibitor


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 Mmp-7 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:16.9
occ:1.00
F46 B:7SF1 0.0 16.9 1.0
C44 B:7SF1 1.3 15.0 1.0
F47 B:7SF1 2.1 15.4 1.0
F45 B:7SF1 2.1 16.1 1.0
C42 B:7SF1 2.3 14.2 1.0
C40 B:7SF1 2.9 14.8 1.0
CL1 B:7SF1 3.1 18.2 1.0
NE2 A:GLN215 3.1 12.0 1.0
CA A:ALA211 3.3 10.6 1.0
O A:ALA211 3.3 9.6 1.0
C43 B:7SF1 3.3 13.0 1.0
CB A:ALA211 3.5 10.0 1.0
C A:ALA211 3.7 10.2 1.0
CB A:HIS214 3.9 9.7 1.0
CD2 A:HIS214 4.0 10.1 1.0
CD A:GLN215 4.0 11.2 1.0
CG A:GLN215 4.1 10.8 1.0
CG A:HIS214 4.1 9.8 1.0
C39 B:7SF1 4.2 14.4 1.0
C37 B:7SF1 4.5 13.1 1.0
N A:ALA211 4.5 10.7 1.0
CB A:ALA177 4.6 8.9 1.0
N A:GLN215 4.7 10.5 1.0
C38 B:7SF1 4.9 13.6 1.0
O A:TYR210 4.9 10.9 1.0
NE2 A:HIS214 5.0 10.0 1.0

Fluorine binding site 3 out of 3 in 8k4z

Go back to Fluorine Binding Sites List in 8k4z
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Mmp-7 in Complex with Inhibitor


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 Mmp-7 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:16.1
occ:1.00
F45 B:7SF1 0.0 16.1 1.0
C44 B:7SF1 1.3 15.0 1.0
F47 B:7SF1 2.1 15.4 1.0
F46 B:7SF1 2.1 16.9 1.0
C42 B:7SF1 2.3 14.2 1.0
C43 B:7SF1 2.7 13.0 1.0
CB A:ALA177 3.5 8.9 1.0
C40 B:7SF1 3.6 14.8 1.0
CB A:LEU176 3.7 11.2 1.0
NE2 A:GLN215 3.8 12.0 1.0
CB A:ALA211 3.9 10.0 1.0
C37 B:7SF1 4.1 13.1 1.0
CH2 A:TRP198 4.1 11.3 1.0
CD1 A:LEU176 4.3 12.8 1.0
CZ3 A:TRP198 4.4 10.9 1.0
N A:ALA177 4.4 9.0 1.0
CL1 B:7SF1 4.4 18.2 1.0
CA A:ALA211 4.4 10.6 1.0
C A:LEU176 4.5 9.7 1.0
CA A:ALA177 4.5 8.9 1.0
CG A:LEU176 4.6 11.9 1.0
O A:LEU176 4.7 9.8 1.0
CA A:LEU176 4.7 10.7 1.0
C39 B:7SF1 4.7 14.4 1.0
O35 B:7SF1 4.7 13.3 1.0
CD A:GLN215 4.8 11.2 1.0
CG A:GLN215 4.9 10.8 1.0
CG2 A:ILE206 4.9 13.0 1.0
O A:ALA211 4.9 9.6 1.0
C38 B:7SF1 4.9 13.6 1.0

Reference:

Y.Oka, K.Abe-Sato, H.Tabuse, Y.Yasukawa, T.Yahara, T.Nishimoto, M.Kamitani, T.Fukunaga, N.Ochiai, T.Kumasaka-Abe, K.Hitaka, E.Gunji, H.Ohara, T.Takeda, N.Kojima, T.Asami. Discovery of TP0628103: A Selective Mmp-7 Inhibitor Based on the Mitigation of Oatp Substrate Recognition Through Isoelectric Point Shift Strategy To Be Published.
Page generated: Fri Aug 2 21:05:33 2024

Last articles

Na in 4DXZ
Na in 4DPQ
Na in 4DWG
Na in 4DXK
Na in 4DXO
Na in 4DPP
Na in 4DWB
Na in 4DW8
Na in 4DT7
Na in 4DQ9
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy