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Structure paper

TitleFragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Journal, issue, pagesActa Crystallogr D Struct Biol, Vol. 77, Page 799-808, Year 2021
Publish dateSep 23, 2020 (structure data deposition date)
AuthorsLima, G.M.A. / Jagudin, E. / Talibov, V.O. / Benz, L.S. / Marullo, C. / Barthel, T. / Wollenhaupt, J. / Weiss, M.S. / Mueller, U.
External linksActa Crystallogr D Struct Biol / PubMed:34076593
MethodsX-ray diffraction
Resolution1.02 - 1.98 Å
Structure data

PDB-5roc:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo65
Method: X-RAY DIFFRACTION / Resolution: 1.523 Å

PDB-5rod:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo71
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-5roe:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo6
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5rof:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen C11a
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-5rog:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo51
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-5roh:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo61
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-5roi:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo30
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5roj:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo59
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-5rok:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo37
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-5rol:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen B5a
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

PDB-5rom:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo45
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-5ron:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen E4a
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

PDB-5roo:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo73
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-5rop:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen A12a at Room Temperature
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-5roq:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen A12a
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-5ror:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen F1a
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

PDB-5ros:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo34
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5rot:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo1
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5rou:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo72
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-5rov:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo62
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-5row:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen F6a
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

PDB-5rox:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo24
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-5roy:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo22
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5roz:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo41
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-5rp0:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo57
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-5rp1:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo36
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-5rp2:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo20
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-5rp3:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo14
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-5rp4:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo70
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5rp5:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo48
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-5rp6:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen C2a
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-5rp7:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen D12a
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5rp8:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo46
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-5rp9:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen B7a
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-5rpa:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen E3a
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-5rpb:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo68
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-5rpc:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen H3a
Method: X-RAY DIFFRACTION / Resolution: 1.23 Å

PDB-5rpd:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen F12a
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-5rpe:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo40
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-5rpf:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo27
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-5rpg:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen H2a
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5rph:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen A11a
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-5rpi:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo26
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-5rpj:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen B12a
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

PDB-5rpk:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen B9a
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-5rpl:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen C8a
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-5rpm:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen H5a
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

PDB-5rpn:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo64
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-5rpo:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo7
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5rpp:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo44
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-5rpq:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo32
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-5rpr:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo15
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-5rps:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo60
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-5rpt:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo9
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-5rpu:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo67
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5rpv:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo35
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-5rpw:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo63
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-5rpx:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo43
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5rpy:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo10
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-5rpz:
PanDDA analysis group deposition -- Proteinase K crystal structure Apo58
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

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

ChemComp-47S:
3-(dimethylamino)benzohydrazide

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

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

ChemComp-NCA:
NICOTINAMIDE / medication*YM

ChemComp-CLW:
CHLORZOXAZONE

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

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

ChemComp-YEY:
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole

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

ChemComp-W9J:
N-carbamoyl-L-methionine

ChemComp-GGB:
L-CANAVANINE

ChemComp-AMH:
TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID / medication*YM

ChemComp-L2K:
3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine

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

ChemComp-MRZ:
piperidine-1-carboximidamide

ChemComp-8G2:
(4-methoxycarbonylphenyl)methylazanium

ChemComp-HBD:
4-HYDROXYBENZAMIDE

Source
  • parengyodontium album (fungus)
KeywordsHYDROLASE / FragMAX / FragMAXapp / fragment screening / inhibition

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