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Structure paper

TitleSmall Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Journal, issue, pagesPlos One, Vol. 7, Page 40147-, Year 2012
Publish dateNov 21, 2012 (structure data deposition date)
AuthorsPeat, T.S. / Rhodes, D.I. / Vandegraaff, N. / Le, G. / Smith, J.A. / Clark, L.J. / Jones, E.D. / Coates, J.A.V. / Thienthong, N. / Newman, J. ...Peat, T.S. / Rhodes, D.I. / Vandegraaff, N. / Le, G. / Smith, J.A. / Clark, L.J. / Jones, E.D. / Coates, J.A.V. / Thienthong, N. / Newman, J. / Dolezal, O. / Mulder, R. / Ryan, J.H. / Savage, G.P. / Francis, C.L. / Deadman, J.J.
External linksPlos One / PubMed:22808106
MethodsX-ray diffraction
Resolution1.7 - 2.2 Å
Structure data

PDB-3zcm:
Small molecule inhibitors of the LEDGF site of HIV integrase identified by fragment screening and structure based design.
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3zso:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3zsq:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3zsr:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3zsv:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3zsw:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3zsx:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3zsy:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3zsz:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-3zt0:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3zt1:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3zt2:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3zt3:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3zt4:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-GOL:
GLYCEROL / Glycerol

ChemComp-PX3:
5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

ChemComp-ACT:
ACETATE ION / Acetate

ChemComp-HOH:
WATER / Water

ChemComp-ACY:
ACETIC ACID / Acetic acid

ChemComp-NA:
Unknown entry

ChemComp-O2N:
5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid

ChemComp-O4N:
5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID

ChemComp-CL:
Unknown entry / Chloride

ChemComp-O3N:
(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-ZSV:
(R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium

ChemComp-THR:
THREONINE / Threonine

ChemComp-ZSW:
(R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium

ChemComp-N44:
5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate

ChemComp-OM3:
(R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM

ChemComp-OM2:
(R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM

ChemComp-ZT0:
(4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM

ChemComp-OM1:
(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM

ChemComp-ZT2:
5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID

ChemComp-ZT4:
5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID

Source
  • human immunodeficiency virus
KeywordsTRANSFERASE / AIDS

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