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Structure paper

TitleCrystallographic Fragment Screening of an Entire Library
Journal, issue, pagesTo Be Published
Publish dateFeb 10, 2015 (structure data deposition date)
AuthorsHeine, A. / Knoerlein, A. / Schiebel, J. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution0.99 - 1.754 Å
Structure data

PDB-4y35:
Endothiapepsin in complex with fragment 290
Method: X-RAY DIFFRACTION / Resolution: 1.457 Å

PDB-4y36:
Endothiapepsin in complex with fragment 4
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-4y37:
Endothiapepsin in complex with fragement 305
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-4y39:
Endothiapepsin in complex with fragment 75
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-4y3e:
Endothiapepsin in complex with fragment 5
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-4y3f:
Endothiapepsin in complex with fragment 78
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-4y3g:
Endothiapepsin in complex with fragment 285
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-4y3m:
Endothiapepsin in complex with fragment 103
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-4y3n:
Endothiapepsin in complex with fragment 273
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-4y3p:
Endothiapepsin in complex with fragment 17
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-4y3q:
Endothiapepsin in complex with fragment 109
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-4y3r:
Endothiapepsin in complex with fragment 306
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-4y3s:
Endothiapepsin in complex with fragment 266
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-4y3w:
Endothiapepsin in complex with fragment 35
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-4y3x:
Endothiapepsin in complex with fragment 171
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-4y3z:
Endothiapepsin in complex with fragment 41
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-4y41:
Endothiapepsin in complex with fragment 112
Method: X-RAY DIFFRACTION / Resolution: 1.403 Å

PDB-4y43:
Endothiapepsin in complex with fragment 42
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-4y44:
Endothiapepsin in complex with fragment 164
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-4y45:
Endothiapepsin in complex with fragment 291
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-4y47:
Endothiapepsin in complex with fragment 162
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-4y4a:
Endothiapepsin in complex with fragment 286
Method: X-RAY DIFFRACTION / Resolution: 1.278 Å

PDB-4y4b:
Endothiapepsin in complex with fragment 323
Method: X-RAY DIFFRACTION / Resolution: 1.108 Å

PDB-4y4e:
Endothiapepsin in complex with fragment 131
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-4y4t:
Endothiapepsin in complex with fragment 114
Method: X-RAY DIFFRACTION / Resolution: 1.301 Å

PDB-4y4u:
Endothiapepsin in complex with fragment 14
Method: X-RAY DIFFRACTION / Resolution: 1.754 Å

PDB-4y4w:
Endothiapepsin in complex with fragment 125
Method: X-RAY DIFFRACTION / Resolution: 1.451 Å

PDB-4y4x:
Endothiapepsin in complex with fragment 51
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-4y4z:
Endothiapepsin in complex with fragment 73
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-4y50:
Endothiapepsin in complex with fragment 81
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-4y51:
Endothiapepsin in complex with fragment 52
Method: X-RAY DIFFRACTION / Resolution: 1.603 Å

PDB-4y53:
Endothiapepsin in complex with fragment 54
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-4y54:
Endothiapepsin in complex with fragment 56
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-4y56:
Endothiapepsin in complex with fragment 58
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-4y57:
Endothiapepsin in complex with fragment 63
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-4y5l:
Endothiapepsin in its apo form
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-4y5m:
Endothiapepsin in complex with fragment 328
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

PDB-4y5n:
Endothiapepsin in complex with fragment 337
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

PDB-4y5p:
Endothiapepsin in complex with fragment 338
Method: X-RAY DIFFRACTION / Resolution: 1.229 Å

PDB-4yck:
Endothiapepsin in complex with fragment 211
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-4yct:
Endothiapepsin in complex with fragment 216
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-4ycy:
Endothiapepsin in complex with fragment 218
Method: X-RAY DIFFRACTION / Resolution: 1.699 Å

PDB-4yd3:
Endothiapepsin in complex with fragment 224
Method: X-RAY DIFFRACTION / Resolution: 1.248 Å

PDB-4yd4:
Endothiapepsin in complex with fragment 227
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

PDB-4yd5:
Endothiapepsin in complex with fragment 236
Method: X-RAY DIFFRACTION / Resolution: 1.209 Å

PDB-4yd6:
Endothiapepsin in complex with fragment 240
Method: X-RAY DIFFRACTION / Resolution: 1.298 Å

PDB-4yd7:
Endothiapepsin in complex with fragment 255
Method: X-RAY DIFFRACTION / Resolution: 1.419 Å

PDB-5dpz:
Endothiapepsin in complex with fragment 31
Method: X-RAY DIFFRACTION / Resolution: 1.328 Å

PDB-5dq1:
Endothiapepsin in complex with fragment 34
Method: X-RAY DIFFRACTION / Resolution: 1.489 Å

PDB-5dq2:
Endothiapepsin in complex with fragment 48
Method: X-RAY DIFFRACTION / Resolution: 1.514 Å

PDB-5dq4:
Endothiapepsin in complex with fragment 66
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5dq5:
Endothiapepsin in complex with fragment 209
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5dr0:
Endothiapepsin in complex with fragment 203
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5dr1:
Endothiapepsin in complex with fragment 278
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5dr3:
Endothiapepsin in complex with fragment 333
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-5dr4:
Endothiapepsin in complex with fragment 231
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5dr7:
Endothiapepsin in complex with fragment 311
Method: X-RAY DIFFRACTION / Resolution: 1.234 Å

PDB-5dr8:
Endothiapepsin in complex with fragment 330
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5hco:
Endothiapepsin in complex with hydrazide
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-5is4:
Endothiapepsin in complex with chiral brominated primary amine fragment
Method: X-RAY DIFFRACTION / Resolution: 1.368 Å

PDB-5isj:
Endothiapepsin in complex with chiral chlorinated primary amine fragment
Method: X-RAY DIFFRACTION / Resolution: 1.651 Å

PDB-5isk:
Endothiapepsin in complex with fluorinated primary amine fragment
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-5j25:
Endothiapepsin in complex with fragment 158
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

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

ChemComp-F90:
4-chlorobenzyl carbamimidothioate

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-45L:
3-methylbenzohydrazide

ChemComp-45J:
4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-45M:
4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide

ChemComp-F05:
1H-isoindol-3-amine

ChemComp-78B:
ethyl 4-(aminomethyl)benzoate

ChemComp-463:
N-[3-(aminomethyl)phenyl]acetamide

ChemComp-45Y:
2-(4-fluorophenyl)acetohydrazide

ChemComp-45V:
2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide

ChemComp-46S:
1-(6-methylpyrimidin-4-yl)azepane

ChemComp-F02:
4-(diethylamino)benzohydrazide

ChemComp-F06:
2-chlorobenzyl carbamimidothioate

ChemComp-46L:
6-(dimethylamino)pyridine-3-carboxylic acid

ChemComp-46Q:
(2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine

ChemComp-46P:
4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine

ChemComp-F41:
N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide

ChemComp-46O:
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

ChemComp-46T:
(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine

ChemComp-46Y:
4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile

ChemComp-F91:
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

ChemComp-479:
4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide

ChemComp-47G:
5-(aminomethyl)-2-methoxyphenol

ChemComp-47H:
6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline

ChemComp-46R:
N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide

ChemComp-46X:
3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile

ChemComp-46V:
1-(4-bromo-2-chlorophenyl)-3-methylthiourea

ChemComp-SO4:
SULFATE ION

ChemComp-46W:
4-methylpiperidine-1-carboximidamide

ChemComp-47Q:
5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one

ChemComp-47R:
(1Z)-N,N-diethylethanimidamide

ChemComp-47S:
3-(dimethylamino)benzohydrazide

ChemComp-47A:
2-amino-1-(4-bromophenyl)ethanone

ChemComp-47B:
3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine

ChemComp-47E:
(2R)-(3-chlorophenyl)(hydroxy)ethanoic acid

ChemComp-47J:
1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine

ChemComp-F63:
N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-NA:
Unknown entry

ChemComp-47Y:
3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine

ChemComp-487:
6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine

ChemComp-483:
2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide

ChemComp-FBF:
4-(trifluoromethyl)benzenecarboximidamide

ChemComp-4AO:
2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine

ChemComp-4AQ:
2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-4AY:
4-(bromomethyl)benzoic acid

ChemComp-BR:
BROMIDE ION

ChemComp-4AV:
1-(2-chloro-5-nitrophenyl)-N-methylmethanamine

ChemComp-4AS:
N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine

ChemComp-F5N:
2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide

ChemComp-51V:
2-methylaniline

ChemComp-5HL:
3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one

ChemComp-5HO:
N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide

ChemComp-5HQ:
1-[6-(furan-2-yl)pyridin-3-yl]methanamine

ChemComp-5HS:
3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine

ChemComp-5GC:
5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine

ChemComp-5GJ:
[(3R)-3-hydroxypiperidin-1-yl](1-phenylcyclopropyl)methanone

ChemComp-5GL:
4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one

ChemComp-5GQ:
7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol

ChemComp-5HJ:
(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one

ChemComp-5G1:
2-chlorobenzohydrazide

ChemComp-601:
4-(dimethylamino)benzohydrazide

ChemComp-6LY:
(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol

ChemComp-6LE:
(1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol

ChemComp-6LZ:
2-amino-1-(4-fluorophenyl)ethan-1-one

ChemComp-47K:
2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide

Source
  • cryphonectria parasitica (chestnut blight fungus)
KeywordsHYDROLASE / fagment screening / inhibition / fragment screening / aspartic protease

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