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Structure paper

TitleCD44 PanDDA analysis group deposition
Journal, issue, pagesTo Be Published
Publish dateSep 14, 2021 (structure data deposition date)
AuthorsBradshaw, W.J. / Katis, V.L. / Bezerra, G.A. / Koekemoer, L. / von Delft, F. / Bountra, C. / Brennan, P.E. / Gileadi, O.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution0.988 - 1.327 Å
Structure data

PDB-5sbk:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1258992717
Method: X-RAY DIFFRACTION / Resolution: 1.23 Å

PDB-5sbl:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z126932614
Method: X-RAY DIFFRACTION / Resolution: 1.198 Å

PDB-5sbm:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1267885772
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-5sbn:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z57040482
Method: X-RAY DIFFRACTION / Resolution: 1.181 Å

PDB-5sbo:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z2856434878
Method: X-RAY DIFFRACTION / Resolution: 1.274 Å

PDB-5sbp:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1229798311
Method: X-RAY DIFFRACTION / Resolution: 1.275 Å

PDB-5sbq:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z44592329
Method: X-RAY DIFFRACTION / Resolution: 0.988 Å

PDB-5sbr:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1259341012
Method: X-RAY DIFFRACTION / Resolution: 1.286 Å

PDB-5sbs:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z340495298
Method: X-RAY DIFFRACTION / Resolution: 1.024 Å

PDB-5sbt:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z445856640
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-5sbu:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z839988838
Method: X-RAY DIFFRACTION / Resolution: 1.044 Å

PDB-5sbv:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z31721798
Method: X-RAY DIFFRACTION / Resolution: 1.109 Å

PDB-5sbw:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z2856434874
Method: X-RAY DIFFRACTION / Resolution: 1.148 Å

PDB-5sbx:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z53825479
Method: X-RAY DIFFRACTION / Resolution: 1.051 Å

PDB-5sby:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1878656559
Method: X-RAY DIFFRACTION / Resolution: 1.217 Å

PDB-5sbz:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z768399682
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-5sc0:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z2856434899
Method: X-RAY DIFFRACTION / Resolution: 1.192 Å

PDB-5sc1:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z431807512
Method: X-RAY DIFFRACTION / Resolution: 1.165 Å

PDB-5sc2:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z190780124
Method: X-RAY DIFFRACTION / Resolution: 1.208 Å

PDB-5sc3:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z422471910
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-5sc4:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z927412236
Method: X-RAY DIFFRACTION / Resolution: 1.165 Å

PDB-5sc5:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z56827661
Method: X-RAY DIFFRACTION / Resolution: 1.171 Å

PDB-5sc6:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with POB0019
Method: X-RAY DIFFRACTION / Resolution: 1.327 Å

PDB-5sc7:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with POB0120
Method: X-RAY DIFFRACTION / Resolution: 1.197 Å

Chemicals

ChemComp-89W:
N-[(3R)-piperidin-3-yl]benzamide

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

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-T6J:
2-[(methylsulfonyl)methyl]-1H-benzimidazole

ChemComp-8AB:
(3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine

ChemComp-9KS:
N-(2-hydroxyphenyl)acetamide

ChemComp-8A5:
4-[(3,4-dimethoxyphenyl)methyl]morpholine

ChemComp-8BC:
2-acetamido-6-fluorobenzoic acid

ChemComp-K0G:
N-phenyl-N'-pyridin-3-ylurea

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-8B2:
(1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine

ChemComp-8AK:
N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

ChemComp-VZP:
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea

ChemComp-8C2:
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine

ChemComp-NW4:
3-cyclohexyl-1-(morpholin-4-yl)propan-1-one

ChemComp-O0M:
1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol

ChemComp-8BT:
N-cyclopentylmethanesulfonamide

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-8BI:
(1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine

ChemComp-K0D:
[(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone

ChemComp-T0Y:
1-[(thiophen-3-yl)methyl]piperidin-4-ol

ChemComp-8DH:
N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide

ChemComp-8D8:
(3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide

ChemComp-8CZ:
N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

ChemComp-8CN:
(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one

ChemComp-VZY:
N-(3-methylbenzene-1-carbonyl)glycine

ChemComp-8CH:
methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate

ChemComp-W2M:
(2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one

ChemComp-SO4:
SULFATE ION

Source
  • mus musculus (house mouse)
KeywordsPROTEIN BINDING / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / antigen

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