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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: Sun Dec 13 12:11:39 2020

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