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Structure paper

TitleA fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Journal, issue, pagesBioorg. Med. Chem., Vol. 25, Page 3471-3482, Year 2017
Publish dateJul 23, 2015 (structure data deposition date)
AuthorsDe Fusco, C. / Brear, P. / Iegre, J. / Georgiou, K.H. / Sore, H.F. / Hyvonen, M. / Spring, D.R.
External linksBioorg. Med. Chem. / PubMed:28495381
MethodsX-ray diffraction
Resolution1.38 - 2.2 Å
Structure data

PDB-5ct0:
Crystal structure of CK2alpha with 3-(3-chloro-4-(phenyl)benzylamino)propan-1-ol bound
Method: X-RAY DIFFRACTION / Resolution: 2.008 Å

PDB-5ctp:
Crystal structure of CK2alpha with N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound
Method: X-RAY DIFFRACTION / Resolution: 2.033 Å

PDB-5cu0:
Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-5cu2:
Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoat bound
Method: X-RAY DIFFRACTION / Resolution: 1.705 Å

PDB-5cx9:
Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound
Method: X-RAY DIFFRACTION / Resolution: 1.732 Å

PDB-5mmf:
Crystal Structure of CK2alpha with Compound 7 bound
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-5mmr:
Crystal Structure of CK2alpha with N-((2-chloro-[1,1'-biphenyl]-4-yl)methyl)butane-1,4-diamine bound
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-5mo5:
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-5mo6:
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound
Method: X-RAY DIFFRACTION / Resolution: 1.825 Å

PDB-5mo7:
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-5mo8:
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-5mod:
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

PDB-5moe:
Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-5moh:
Crystal structure of CK2alpha with ZT0583 bound.
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-5mot:
Crystal structure of CK2alpha with ZT0627 bound
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-5mov:
Crystal structure of Ck2alpha with ZT0633 bound
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5mow:
Crystal Structure of CK2alpha with ZT0432 bound
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-5mp8:
Crystal Structure of CK2alpha with ZT0432 bound
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-5mpj:
1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-54P:
3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol

ChemComp-HOH:
WATER

ChemComp-54R:
N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-54G:
2-hydroxy-5-methylbenzoic acid

ChemComp-551:
methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate

ChemComp-JMB:
(3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium

ChemComp-H83:
~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine

ChemComp-4IH:
~{N}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]methanesulfonamide

ChemComp-KXZ:
3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid

ChemComp-YRA:
3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide

ChemComp-C98:
3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid

ChemComp-86L:
(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-MG:
Unknown entry

ChemComp-IHP:
INOSITOL HEXAKISPHOSPHATE

ChemComp-OQC:
[3-chloranyl-4-(furan-3-yl)phenyl]methanamine

ChemComp-YTX:
2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid

ChemComp-HBD:
4-HYDROXYBENZAMIDE

ChemComp-HC4:
4'-HYDROXYCINNAMIC ACID

ChemComp-BR9:
5-bromopyridine-2,3-diamine

ChemComp-RKN:
(3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium

ChemComp-J2P:
(3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / CK2alpha / CK2a / fragment based drug discovery / high concentration screening / selective ATP competitive inhibitors / surface entrophy reduction

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