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Structure paper

TitleStructural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 2228-2241, Year 2021
Publish dateJan 8, 2020 (structure data deposition date)
AuthorsDavis, R.R. / Li, B. / Yun, S.Y. / Chan, A. / Nareddy, P. / Gunawan, S. / Ayaz, M. / Lawrence, H.R. / Reuther, G.W. / Lawrence, N.J. / Schonbrunn, E.
External linksJ. Med. Chem. / PubMed:33570945
MethodsX-ray diffraction
Resolution1.9 - 2.5 Å
Structure data

PDB-6vgl:
JAK2 JH1 in complex with ruxolitinib
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6vn8:
JAK2 JH1 in complex with baricitinib
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6vnb:
JAK2 JH1 in complex with BL2-084
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-6vnc:
JAK2 JH1 in complex with BL2-096
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6vne:
JAK2 JH1 in complex with Fedratinib
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-6vnf:
JAK2 JH1 in complex with MA9-086
Method: X-RAY DIFFRACTION / Resolution: 2.06 Å

PDB-6vng:
JAK2 JH1 in complex with PN2-118
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6vnh:
JAK2 JH1 in complex with PN2-123
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6vni:
JAK2 JH1 in complex with PN3-115
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6vnj:
JAK2 JH1 in complex with PN4-014
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6vnk:
JAK2 JH1 in complex with PN4-073
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6vnl:
JAK2 JH1 in complex with SG3-179
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6vnm:
JAK2 JH1 in complex with SY5-103
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6vs3:
JAK2 JH1 in complex with BL2-057
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6vsn:
JAK2 JH1 in complex with BL2-110
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-RXT:
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile / medication, inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-3JW:
Baricitinib / medication, inhibitor*YM

ChemComp-R6P:
(3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

ChemComp-R6V:
(3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

ChemComp-2TA:
N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide / medication, anticancer*YM

ChemComp-R6S:
N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

ChemComp-R6M:
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide

ChemComp-XZS:
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide

ChemComp-R61:
2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione

ChemComp-R5S:
3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

ChemComp-5W2:
4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide

ChemComp-R5Y:
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

ChemComp-RG4:
(3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Janus associated kinase / JAK2 / kinase domain / JH1 / kinase / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE

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