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Structure paper

TitlePanDDA analysis group deposition of ZIKV NS2B-NS3 protease
Journal, issue, pagesTo Be Published
Publish dateApr 3, 2024 (structure data deposition date)
AuthorsNi, X. / Godoy, A.S. / Marples, P.G. / Fairhead, M. / Balcomb, B.H. / Tomlinson, C.W.E. / Koekemoer, L. / Aschenbrenner, J.C. / Lithgo, R.M. / Thompson, W. ...Ni, X. / Godoy, A.S. / Marples, P.G. / Fairhead, M. / Balcomb, B.H. / Tomlinson, C.W.E. / Koekemoer, L. / Aschenbrenner, J.C. / Lithgo, R.M. / Thompson, W. / Wild, C. / Williams, E.P. / Winokan, M. / Chandran, A.V. / Fearon, D. / Walsh, M.A. / von Delft, F.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.25 - 1.849 Å
Structure data

PDB-7h1h:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1201620232
Method: X-RAY DIFFRACTION / Resolution: 1.684 Å

PDB-7h1i:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z336080990
Method: X-RAY DIFFRACTION / Resolution: 1.414 Å

PDB-7h1j:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z68299550
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7h1k:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57122377
Method: X-RAY DIFFRACTION / Resolution: 1.505 Å

PDB-7h1l:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0087
Method: X-RAY DIFFRACTION / Resolution: 1.535 Å

PDB-7h1m:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0075
Method: X-RAY DIFFRACTION / Resolution: 1.609 Å

PDB-7h1n:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0120
Method: X-RAY DIFFRACTION / Resolution: 1.407 Å

PDB-7h1o:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1962142017
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-7h1p:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z425338146
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-7h1q:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z119990326
Method: X-RAY DIFFRACTION / Resolution: 1.411 Å

PDB-7h1r:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270758780
Method: X-RAY DIFFRACTION / Resolution: 1.521 Å

PDB-7h1s:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57477251
Method: X-RAY DIFFRACTION / Resolution: 1.376 Å

PDB-7h1t:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z362020366
Method: X-RAY DIFFRACTION / Resolution: 1.419 Å

PDB-7h1u:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z212053854
Method: X-RAY DIFFRACTION / Resolution: 1.37 Å

PDB-7h1v:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z31113727
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-7h1w:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270834034
Method: X-RAY DIFFRACTION / Resolution: 1.396 Å

PDB-7h1x:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z53833304
Method: X-RAY DIFFRACTION / Resolution: 1.398 Å

PDB-7h1y:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57493554
Method: X-RAY DIFFRACTION / Resolution: 1.371 Å

PDB-7h1z:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1198149728
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-7h20:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z4605084899
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-7h21:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269221363
Method: X-RAY DIFFRACTION / Resolution: 1.462 Å

PDB-7h22:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1102357527
Method: X-RAY DIFFRACTION / Resolution: 1.554 Å

PDB-7h23:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1148747945
Method: X-RAY DIFFRACTION / Resolution: 1.492 Å

PDB-7h24:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1165350851
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-7h25:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1198158918
Method: X-RAY DIFFRACTION / Resolution: 1.564 Å

PDB-7h26:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1198317053
Method: X-RAY DIFFRACTION / Resolution: 1.849 Å

PDB-7h27:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1203191681
Method: X-RAY DIFFRACTION / Resolution: 1.351 Å

PDB-7h28:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1216833237
Method: X-RAY DIFFRACTION / Resolution: 1.799 Å

PDB-7h29:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269184613
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-7h2a:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269220427
Method: X-RAY DIFFRACTION / Resolution: 1.709 Å

PDB-7h2b:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1272517105
Method: X-RAY DIFFRACTION / Resolution: 1.602 Å

PDB-7h2c:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1328968520
Method: X-RAY DIFFRACTION / Resolution: 1.399 Å

PDB-7h2d:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1397964787
Method: X-RAY DIFFRACTION / Resolution: 1.566 Å

PDB-7h2e:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1428159350
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-7h2f:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1491215378
Method: X-RAY DIFFRACTION / Resolution: 1.381 Å

PDB-7h2g:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1509195674
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-7h2h:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1575274523
Method: X-RAY DIFFRACTION / Resolution: 1.419 Å

PDB-7h2i:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1587220559
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-7h2j:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1787627869
Method: X-RAY DIFFRACTION / Resolution: 1.762 Å

PDB-7h2k:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z18769001
Method: X-RAY DIFFRACTION / Resolution: 1.595 Å

PDB-7h2l:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z19755216
Method: X-RAY DIFFRACTION / Resolution: 1.366 Å

PDB-7h2m:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z228586974
Method: X-RAY DIFFRACTION / Resolution: 1.712 Å

PDB-7h2n:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z228587394
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-7h2o:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z234898257
Method: X-RAY DIFFRACTION / Resolution: 1.707 Å

PDB-7h2p:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z2509342103
Method: X-RAY DIFFRACTION / Resolution: 1.452 Å

PDB-7h2q:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270760338
Method: X-RAY DIFFRACTION / Resolution: 1.526 Å

PDB-7h2r:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z31735562
Method: X-RAY DIFFRACTION / Resolution: 1.321 Å

PDB-7h2s:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z396117078
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

Chemicals

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

ChemComp-NZ1:
5-methoxy-1,3-benzothiazol-2-amine

ChemComp-HOH:
WATER

ChemComp-VWJ:
N-(propan-2-yl)-1H-benzimidazol-2-amine

ChemComp-JOV:
3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

ChemComp-ELQ:
[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone

PDB-1ajm:
CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT

PDB-1ajn:
PENICILLIN ACYLASE COMPLEXED WITH P-NITROPHENYLACETIC ACID

ChemComp-U4C:
(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one

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

ChemComp-9OI:
1,3-oxazol-4-ylmethanamine

ChemComp-US7:
1-[4-(methylsulfonyl)phenyl]piperazine

PDB-1ajo:
CIRCULARLY PERMUTED (1-3,1-4)-BETA-D-GLUCAN 4-GLUCANOHYDROLASE CPA16M-127

PDB-1ajp:
PENICILLIN ACYLASE COMPLEXED WITH 2,5-DIHYDROXYPHENYLACETIC ACID

PDB-1ajq:
PENICILLIN ACYLASE COMPLEXED WITH THIOPHENEACETIC ACID

ChemComp-W3S:
[1,2,4]triazolo[4,3-a]pyridin-3-amine

PDB-1ajr:
REFINEMENT AND COMPARISON OF THE CRYSTAL STRUCTURES OF PIG CYTOSOLIC ASPARTATE AMINOTRANSFERASE AND ITS COMPLEX WITH 2-METHYLASPARTATE

PDB-1ajs:
REFINEMENT AND COMPARISON OF THE CRYSTAL STRUCTURES OF PIG CYTOSOLIC ASPARTATE AMINOTRANSFERASE AND ITS COMPLEX WITH 2-METHYLASPARTATE

PDB-1ajt:
FIVE-NUCLEOTIDE BULGE LOOP FROM TETRAHYMENA THERMOPHILA GROUP I INTRON, NMR, 1 STRUCTURE

ChemComp-T6R:
1-ethyl-1H-benzimidazole

ChemComp-NNK:
4-(aminomethyl)-1-methylpyridinium

PDB-1aju:
HIV-2 TAR-ARGININAMIDE COMPLEX, NMR, 20 STRUCTURES

ChemComp-SO4:
SULFATE ION

PDB-1ajv:
HIV-1 PROTEASE IN COMPLEX WITH THE CYCLIC SULFAMIDE INHIBITOR AHA006

PDB-1ajy:
STRUCTURE AND MOBILITY OF THE PUT3 DIMER: A DNA PINCER, NMR, 13 STRUCTURES

ChemComp-YX6:
N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide

ChemComp-WKY:
N-(3-methylpyridin-4-yl)acetamide

PDB-1ajz:
STRUCTURE OF DIHYDROPTEROATE PYROPHOSPHORYLASE


ChemComp, No image

ChemComp-K4R:
Unknown entry

PDB-1aj0:
CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI DIHYDROPTEROATE SYNTHASE

PDB-1aj1:
NMR STRUCTURE OF THE LANTIBIOTIC ACTAGARDINE

PDB-1aj2:
CRYSTAL STRUCTURE OF A BINARY COMPLEX OF E. COLI DIHYDROPTEROATE SYNTHASE

ChemComp-Z2F:
1,3-benzothiazole-6-sulfonamide

ChemComp-Z2Z:
8-(methanesulfonyl)quinoline

PDB-1aj3:
SOLUTION STRUCTURE OF THE SPECTRIN REPEAT, NMR, 20 STRUCTURES

ChemComp-J4Q:
4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole

ChemComp-GWP:
2-cyclopropyl-1~{H}-imidazole-4-carboxamide

PDB-1aj5:
CALPAIN DOMAIN VI APO

PDB-1aj6:
NOVOBIOCIN-RESISTANT MUTANT (R136H) OF THE N-TERMINAL 24 KDA FRAGMENT OF DNA GYRASE B COMPLEXED WITH NOVOBIOCIN AT 2.3 ANGSTROMS RESOLUTION

ChemComp-ZA9:
4-[(3S)-piperidin-3-yl]-1H-indole

PDB-1aj4:
STRUCTURE OF CALCIUM-SATURATED CARDIAC TROPONIN C, NMR, 1 STRUCTURE

ChemComp-T1J:
2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol

ChemComp-K07:
5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine

PDB-1aj7:
IMMUNOGLOBULIN 48G7 GERMLINE FAB ANTIBODY COMPLEXED WITH HAPTEN 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID. AFFINITY MATURATION OF AN ESTEROLYTIC ANTIBODY

ChemComp-TT3:
2-(3-fluorophenoxy)-N,N-dimethylacetamide

PDB-1aj8:
CITRATE SYNTHASE FROM PYROCOCCUS FURIOSUS

PDB-1aj9:
R-STATE HUMAN CARBONMONOXYHEMOGLOBIN ALPHA-A53S

ChemComp-UWD:
N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine

PDB-1aka:
STRUCTURAL BASIS FOR THE CATALYTIC ACTIVITY OF ASPARTATE AMINOTRANSFERASE K258H LACKING ITS PYRIDOXAL-5'-PHOSPHATE-BINDING LYSINE RESIDUE

PDB-1akb:
STRUCTURAL BASIS FOR THE CATALYTIC ACTIVITY OF ASPARTATE AMINOTRANSFERASE K258H LACKING ITS PYRIDOXAL-5'-PHOSPHATE-BINDING LYSINE RESIDUE

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

PDB-1akc:
Structural basis for the catalytic activity of aspartate aminotransferase K258H lacking its pyridoxal-5'-phosphate-binding lysine residue

Source
  • zika virus
KeywordsVIRAL PROTEIN / ASAP / AViDD / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer

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