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Structure paper

TitleDiscovery of hPANK Activators with Improved Pharmacological Properties
Journal, issue, pagesTo Be Published
Publish dateMar 21, 2022 (structure data deposition date)
AuthorsTangallapally, R. / Edwards, A. / Subramanian, C. / Sharma, L.K. / Yun, M. / White, S.W. / Jackowski, S. / Rock, C.O. / Lee, R.E.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.55 - 2 Å
Structure data

PDB-7ue3:
PANK3 complex structure with compound PZ-3804
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-7ue4:
PANK3 complex structure with compound PZ-3855
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-7ue5:
PANK3 complex structure with compound PZ-3741
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-7ue6:
PANK3 complex structure with compound PZ-3802
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-7ue7:
PANK3 complex structure with compound PZ-3883
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7ueo:
PANK3 complex structure with compound PZ-3977
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7uep:
PANK3 complex structure with compound PZ-3860
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7ueq:
PANK3 complex structure with compound PZ-4061
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7uer:
PANK3 complex structure with compound PZ-4071
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7ues:
PANK3 complex structure with compound PZ-4202
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7uet:
PANK3 complex structure with compound PZ-4140
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7ueu:
PANK3 complex structure with compound PZ-4215
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7uev:
PANK3 complex structure with compound PZ-4200
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7uex:
PANK3 complex structure with compound PZ-4127
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7uey:
PANK3 complex structure with compound PZ-4128
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-ND6:
6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile

ChemComp-ANP:
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / AMP-PNP, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-Y89:
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one

ChemComp-Y88:
6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile

ChemComp-Y99:
6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile

ChemComp-NDK:
6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile

ChemComp-NE3:
6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile

ChemComp-Y90:
6-{4-[(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile

ChemComp-Y93:
1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one

ChemComp-N06:
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one

ChemComp-N1F:
N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)acetamide

ChemComp-MXO:
N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide

ChemComp-MXW:
N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide

ChemComp-YX5:
N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide

ChemComp-AN2:
AMP PHOSPHORAMIDATE

ChemComp-N0I:
N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-N-methylmethanesulfonamide

ChemComp-CL:
Unknown entry

ChemComp-MZI:
2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate

ChemComp-N0R:
N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PANK / Substrate / Complex / Pantothenate kinase / Inhibitor / Activator / TRANSFERASE/TRANSFERASE INHIBITOR / TRANSFERASE-TRANSFERASE INHIBITOR complex

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