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Structure paper

TitlePanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Journal, issue, pagesTo Be Published
Publish dateMar 16, 2020 (structure data deposition date)
AuthorsSnee, M. / Nowak, R. / Johansson, C. / Burgess-Brown, N.A. / Arrowsmith, C.H. / Bountra, C. / Edwards, A.M. / Oppermann, U.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.47 - 2.05 Å
Structure data

PDB-5raa:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM009990a
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-5rab:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001726a
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5rac:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001810a
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5rad:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001568a
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5rae:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001558a
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-5raf:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001559a
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-5rag:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001767a
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5rah:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM010032a
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-5rai:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with XS040404c
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-5raj:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with BD009815a
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-5rak:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with XS040486b
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-5ral:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with XS039332c
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-5ram:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with XS038544d
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-5ran:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with XS039080d
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5rao:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001084a
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-5rap:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM000707a
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5raq:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001577a
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-5rar:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with TD000005c
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5ras:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with XS036302b
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5rau:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with DA000165b
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5rav:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001763a
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-5raw:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM009970a
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5rax:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM010054a
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

PDB-5ray:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001469a
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-5raz:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM010013a
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-5rb0:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM010020a
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5rb1:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001700a
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5rb2:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001784a
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5rb3:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with XS039249d
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-5rb4:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001677a
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5rb5:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM010010a
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-5rb6:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001569a
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-5rb7:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001648a
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

Chemicals

ChemComp-S3Y:
[(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol

ChemComp-CL:
Unknown entry

ChemComp-MN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-S4Y:
(2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide

ChemComp-O3M:
4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol

ChemComp-AYJ:
2-[cyclohexyl(methylsulfonyl)amino]ethanamide

ChemComp-S5A:
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid

ChemComp-S5G:
(5~{R})-3,4,4-trimethyl-5-(oxidanylamino)-1,3-thiazolidine-2-thione

ChemComp-O3G:
N-benzyl-1-(4-fluorophenyl)methanamine

ChemComp-GX4:
cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone

ChemComp-S3M:
(1-methyl-5-phenyl-pyrazol-3-yl)methanol

ChemComp-W77:
2,4-dichloro-N-(pyridin-3-yl)benzamide

ChemComp-N6Y:
3-(pyridin-3-yl)aniline

ChemComp-SNQ:
5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile

ChemComp-S3V:
pyridine-4-carboxylic acid

ChemComp-RYP:
~{N}-methyl-1-pyridin-4-yl-methanamine

ChemComp-S3S:
ethyl 2-pyridin-4-ylethanoate

ChemComp-S64:
(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine

ChemComp-S5J:
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile

ChemComp-S9D:
2-[4-[(3~{S})-pyrazolidin-3-yl]phenoxy]pyrimidine

ChemComp-S3J:
2-(4-phenylpiperidin-1-yl)ethanoic acid

ChemComp-HGE:
ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate

ChemComp-S9G:
cyclopropyl-[4-[(2~{S})-oxolan-2-yl]carbonylpiperazin-1-yl]methanone

ChemComp-JJ7:
1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one

ChemComp-S9J:
2-(2-methoxyphenoxy)ethanehydrazide

ChemComp-S9M:
2,4-difluoro-6-[(3S)-pyrazolidin-3-yl]phenol

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

ChemComp-GWA:
~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide

ChemComp-S4V:
~{N}2-pyridin-2-ylbenzene-1,2-diamine

ChemComp-S9P:
2-methyl-1,3-benzoxazol-6-ol

ChemComp-MPV:
1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine

ChemComp-A6Z:
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile

ChemComp-S9S:
~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide

ChemComp-S9V:
1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea

ChemComp-S4D:
(1R,3S)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-amine

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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