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Structure paper

TitleA Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Journal, issue, pagesMol. Pharm., Vol. 14, Page 3987-3997, Year 2017
Publish dateJun 26, 2016 (structure data deposition date)
AuthorsMaize, K.M. / Shah, R. / Strom, A. / Kumarapperuma, S. / Zhou, A. / Wagner, C.R. / Finzel, B.C.
External linksMol. Pharm. / PubMed:28968488
MethodsX-ray diffraction
Resolution1.13 - 2.1 Å
Structure data

PDB-5kly:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant adenosine nucleoside phosphoramidate substrate complex
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-5klz:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) AMP catalytic product complex
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5km0:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint) IMP complex
Method: X-RAY DIFFRACTION / Resolution: 1.533 Å

PDB-5km1:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) GMP catalytic product complex
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5km2:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) CMP catalytic product complex
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-5km3:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) UMP catalytic product complex
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-5km4:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1)-5-Iodo-UMP complex
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5km5:
Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) triciribine 5'-monoposphate catalytic product complex
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5km6:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant Ara-A nucleoside phosphoramidate substrate complex
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5km8:
Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) Cidofovir complex
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5km9:
Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) adenosine complex
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5kma:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Trp phosphoramidate substrate complex
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5kmb:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Trp phosphoramidate substrate complex
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5wa8:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Ala phosphoramidate substrate complex
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-5wa9:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Ala phosphoramidate substrate complex
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-6b42:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) 2'-deoxy-AMP complex at 1.13A resolution
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

Chemicals

ChemComp-6UR:
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]p

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-AMP:
ADENOSINE MONOPHOSPHATE / AMP*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-IMP:
INOSINIC ACID

ChemComp-5GP:
GUANOSINE-5'-MONOPHOSPHATE

ChemComp-C5P:
CYTIDINE-5'-MONOPHOSPHATE

ChemComp-GOL:
GLYCEROL

ChemComp-U5P:
URIDINE-5'-MONOPHOSPHATE

ChemComp-IU:
5-IODOURIDINE-5'-MONOPHOSPHATE

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-TR5:
5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine

ChemComp-6US:
[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-L8P:
({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid / medication, antivirus*YM

ChemComp-ADN:
ADENOSINE

ChemComp-777:
[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid

ChemComp-6UT:
[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~

ChemComp-9ZA:
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid

ChemComp-9ZD:
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid

ChemComp-D5M:
2'-DEOXYADENOSINE-5'-MONOPHOSPHATE

Source
  • homo sapiens (human)
KeywordsHYDROLASE / HINT / histidine triad / HIT

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