Atomistry » Fluorine » PDB 4q0e-4qrc » 4ql1
Atomistry »
  Fluorine »
    PDB 4q0e-4qrc »
      4ql1 »

Fluorine in PDB 4ql1: Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429

Protein crystallography data

The structure of Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429, PDB code: 4ql1 was solved by A.Dong, L.Dombrovski, J.R.Walker, M.Getlik, E.Kuznetsova, D.Smil, D.Barsyte, F.Li, G.Poda, G.Senisterra, R.Marcellus, R.Al-Awar, C.Bountra, C.H.Arrowsmith, A.M.Edwards, P.J.Brown, M.Schapira, M.Vedadi, H.Wu, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.843, 56.628, 64.688, 71.45, 88.94, 65.43
R / Rfree (%) 19.5 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429 (pdb code 4ql1). 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 WDR5 in Complex with Compound Oicr-9429, PDB code: 4ql1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4ql1

Go back to Fluorine Binding Sites List in 4ql1
Fluorine binding site 1 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


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 WDR5 in Complex with Compound Oicr-9429 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:14.8
occ:1.00
FAD A:35Q401 0.0 14.8 1.0
CBN A:35Q401 1.4 15.7 1.0
FAF A:35Q401 2.1 15.5 1.0
FAE A:35Q401 2.2 20.0 1.0
CBI A:35Q401 2.3 15.5 1.0
CAO A:35Q401 2.6 16.2 1.0
CB A:SER49 3.4 9.6 1.0
CA A:SER49 3.6 9.7 1.0
CBG A:35Q401 3.6 14.2 1.0
CD2 A:LEU321 3.7 12.0 1.0
O A:HOH616 3.8 19.0 0.5
CBJ A:35Q401 4.0 17.4 1.0
CB A:ALA47 4.0 12.1 1.0
N A:SER49 4.1 9.9 1.0
O A:VAL48 4.3 13.4 1.0
C A:VAL48 4.3 10.7 1.0
CBB A:35Q401 4.4 12.7 1.0
CD1 A:ILE305 4.4 14.8 1.0
OAB A:35Q401 4.5 13.1 1.0
O A:HOH616 4.5 22.0 0.5
OG A:SER49 4.6 9.2 1.0
O A:ALA47 4.6 11.7 1.0
CAL A:35Q401 4.7 15.4 1.0
C A:ALA47 4.7 11.5 1.0
OAC A:35Q401 4.7 18.4 1.0
NAZ A:35Q401 4.9 16.1 1.0
C A:SER49 4.9 10.2 1.0
CG2 A:ILE305 5.0 12.9 1.0

Fluorine binding site 2 out of 6 in 4ql1

Go back to Fluorine Binding Sites List in 4ql1
Fluorine binding site 2 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


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 WDR5 in Complex with Compound Oicr-9429 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:20.0
occ:1.00
FAE A:35Q401 0.0 20.0 1.0
CBN A:35Q401 1.4 15.7 1.0
FAF A:35Q401 2.2 15.5 1.0
FAD A:35Q401 2.2 14.8 1.0
CBI A:35Q401 2.3 15.5 1.0
OAB A:35Q401 2.8 13.1 1.0
CBG A:35Q401 3.0 14.2 1.0
CBB A:35Q401 3.2 12.7 1.0
CAO A:35Q401 3.3 16.2 1.0
O A:HOH613 3.4 28.7 1.0
CD1 A:ILE305 3.7 14.8 1.0
O A:HOH616 3.8 19.0 0.5
O A:HOH616 3.9 22.0 0.5
CD2 A:LEU321 4.0 12.0 1.0
CAL A:35Q401 4.3 15.4 1.0
NAY A:35Q401 4.5 11.3 1.0
CBJ A:35Q401 4.5 17.4 1.0
O A:HOH504 4.6 11.3 1.0
CD1 A:TYR260 4.8 15.3 1.0
NAZ A:35Q401 4.9 16.1 1.0
CE1 A:TYR260 4.9 16.2 1.0

Fluorine binding site 3 out of 6 in 4ql1

Go back to Fluorine Binding Sites List in 4ql1
Fluorine binding site 3 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


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 WDR5 in Complex with Compound Oicr-9429 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:15.5
occ:1.00
FAF A:35Q401 0.0 15.5 1.0
CBN A:35Q401 1.2 15.7 1.0
FAD A:35Q401 2.1 14.8 1.0
CBI A:35Q401 2.2 15.5 1.0
FAE A:35Q401 2.2 20.0 1.0
CBG A:35Q401 2.8 14.2 1.0
CBB A:35Q401 2.9 12.7 1.0
OAB A:35Q401 3.1 13.1 1.0
CD1 A:ILE305 3.2 14.8 1.0
CAO A:35Q401 3.3 16.2 1.0
CB A:SER49 3.4 9.6 1.0
CAW A:35Q401 3.6 8.9 1.0
NAY A:35Q401 3.7 11.3 1.0
CAS A:35Q401 3.8 9.0 1.0
CA A:SER49 3.8 9.7 1.0
CAL A:35Q401 4.1 15.4 1.0
O A:SER49 4.3 10.6 1.0
CG1 A:ILE305 4.5 13.8 1.0
CBJ A:35Q401 4.5 17.4 1.0
C A:SER49 4.6 10.2 1.0
CBF A:35Q401 4.7 11.3 1.0
OG A:SER49 4.7 9.2 1.0
CD2 A:LEU321 4.7 12.0 1.0
CG2 A:ILE305 4.7 12.9 1.0
NAZ A:35Q401 4.8 16.1 1.0
NBM A:35Q401 4.8 9.3 1.0
OG A:SER91 4.8 9.8 0.5
N A:SER49 4.9 9.9 1.0
O A:SER91 4.9 9.4 1.0
O A:HOH504 4.9 11.3 1.0

Fluorine binding site 4 out of 6 in 4ql1

Go back to Fluorine Binding Sites List in 4ql1
Fluorine binding site 4 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


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 WDR5 in Complex with Compound Oicr-9429 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:16.3
occ:1.00
FAD B:35Q401 0.0 16.3 1.0
CBN B:35Q401 1.4 17.4 1.0
FAF B:35Q401 2.1 16.2 1.0
FAE B:35Q401 2.2 19.2 1.0
CBI B:35Q401 2.3 16.9 1.0
CAO B:35Q401 2.6 17.1 1.0
CB B:SER49 3.4 9.4 1.0
CBG B:35Q401 3.6 15.4 1.0
CA B:SER49 3.6 9.6 1.0
CD2 B:LEU321 3.7 12.1 1.0
CB B:ALA47 3.8 11.8 1.0
CBJ B:35Q401 4.0 17.9 1.0
N B:SER49 4.1 10.1 1.0
O B:VAL48 4.3 13.6 1.0
C B:VAL48 4.3 11.1 1.0
CBB B:35Q401 4.3 13.9 1.0
OAB B:35Q401 4.4 13.6 1.0
CD1 B:ILE305 4.4 14.6 1.0
OG B:SER49 4.6 9.1 1.0
O B:ALA47 4.6 10.8 1.0
C B:ALA47 4.6 10.8 1.0
O B:HOH644 4.7 39.4 1.0
CAL B:35Q401 4.7 15.8 1.0
OAC B:35Q401 4.8 19.4 1.0
CA B:ALA47 4.9 11.6 1.0
NAZ B:35Q401 4.9 16.6 1.0
CG2 B:ILE305 4.9 12.7 1.0
C B:SER49 5.0 9.9 1.0
N B:VAL48 5.0 11.1 1.0

Fluorine binding site 5 out of 6 in 4ql1

Go back to Fluorine Binding Sites List in 4ql1
Fluorine binding site 5 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


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 WDR5 in Complex with Compound Oicr-9429 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:19.2
occ:1.00
FAE B:35Q401 0.0 19.2 1.0
CBN B:35Q401 1.3 17.4 1.0
FAF B:35Q401 2.1 16.2 1.0
FAD B:35Q401 2.2 16.3 1.0
CBI B:35Q401 2.2 16.9 1.0
OAB B:35Q401 2.6 13.6 1.0
CBG B:35Q401 2.9 15.4 1.0
CBB B:35Q401 3.1 13.9 1.0
CAO B:35Q401 3.3 17.1 1.0
CD1 B:ILE305 3.7 14.6 1.0
CD2 B:LEU321 4.0 12.1 1.0
O B:HOH644 4.0 39.4 1.0
CAL B:35Q401 4.2 15.8 1.0
NAY B:35Q401 4.4 12.9 1.0
CBJ B:35Q401 4.5 17.9 1.0
O B:HOH529 4.6 14.4 1.0
NAZ B:35Q401 4.8 16.6 1.0
CD1 B:TYR260 4.9 15.6 1.0
CD1 B:LEU321 5.0 12.2 1.0

Fluorine binding site 6 out of 6 in 4ql1

Go back to Fluorine Binding Sites List in 4ql1
Fluorine binding site 6 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


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 WDR5 in Complex with Compound Oicr-9429 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:16.2
occ:1.00
FAF B:35Q401 0.0 16.2 1.0
CBN B:35Q401 1.2 17.4 1.0
FAD B:35Q401 2.1 16.3 1.0
FAE B:35Q401 2.1 19.2 1.0
CBI B:35Q401 2.1 16.9 1.0
CBG B:35Q401 2.8 15.4 1.0
CBB B:35Q401 2.9 13.9 1.0
OAB B:35Q401 3.0 13.6 1.0
CAO B:35Q401 3.3 17.1 1.0
CB B:SER49 3.3 9.4 1.0
CD1 B:ILE305 3.3 14.6 1.0
CAW B:35Q401 3.7 10.5 1.0
NAY B:35Q401 3.7 12.9 1.0
CA B:SER49 3.7 9.6 1.0
CAS B:35Q401 3.8 10.6 1.0
CAL B:35Q401 4.1 15.8 1.0
O B:SER49 4.4 10.3 1.0
CBJ B:35Q401 4.4 17.9 1.0
CG1 B:ILE305 4.5 13.8 1.0
C B:SER49 4.6 9.9 1.0
CG2 B:ILE305 4.6 12.7 1.0
OG B:SER49 4.7 9.1 1.0
CBF B:35Q401 4.7 12.4 1.0
CD2 B:LEU321 4.7 12.1 1.0
NAZ B:35Q401 4.7 16.6 1.0
NBM B:35Q401 4.8 10.9 1.0
N B:SER49 4.8 10.1 1.0
OG B:SER91 4.8 10.0 0.5
OG B:SER91 4.9 8.6 0.5
O B:SER91 5.0 9.3 1.0
O B:HOH529 5.0 14.4 1.0

Reference:

A.Dong, L.Dombrovski, J.R.Walker, M.Getlik, E.Kuznetsova, D.Smil, D.Barsyte, F.Li, G.Poda, G.Senisterra, R.Marcellus, R.Al-Awar, C.Bountra, C.H.Arrowsmith, A.M.Edwards, P.J.Brown, M.Schapira, M.Vedadi, H.Wu, Structural Genomics Consortium (Sgc). Crystal Structure of WDR5,Wd Repeat Domain 5, in Complex with Compound Oicr-9429 To Be Published.
Page generated: Thu Aug 1 05:19:03 2024

Last articles

As in 7CW1
As in 6Z3X
As in 7A9X
As in 7BD7
As in 7A9W
As in 7BB8
As in 6ZYU
As in 6XU0
As in 6YPE
As in 6XUP
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy