[English] 日本語
Yorodumi Papers
- Database of articles cited by EMDB/PDB/SASBDB data -

+
Search query

Keywords
Structure methods
Author
Journal
IF

-
Structure paper

TitleCrystal Structure of a COMT complex
Journal, issue, pagesTo be published
Publish dateAug 29, 2016 (structure data deposition date)
AuthorsLerner, C. / Jakob-Roetne, R. / Groebke-Zbinden, K. / Buettelmann, B. / Rudolph, M.G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.04 - 2.3 Å
Structure data

PDB-5p8x:
humanized rat catechol O-methyltransferase in complex with N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.31A
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-5p8y:
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide at 1.42A
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-5p8z:
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide at 1.42A
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-5p90:
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-5p91:
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide at 1.20A
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-5p92:
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-5p93:
humanized rat catechol O-methyltransferase in complex with single conformation of 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide at 1.24A
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-5p94:
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide at 1.20A
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-5p95:
rat catechol O-methyltransferase in complex with N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.30A
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-5p96:
rat catechol O-methyltransferase in complex with N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.40A
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5p97:
rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide at 1.30A
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-5p98:
rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide at 1.20A
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-5p99:
rat catechol O-methyltransferase in complex with N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.20A
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-5p9a:
rat catechol O-methyltransferase in complex with N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.91A
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-5p9b:
rat catechol O-methyltransferase in complex with N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide at 1.45A
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5p9c:
rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide at 1.70A
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5p9d:
rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide at 1.42A
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-5p9e:
rat catechol O-methyltransferase in complex with N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.50A
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5p9n:
humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-5p9o:
humanized rat COMT in complex with 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-5p9p:
humanized rat COMT in complex with 5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-5p9q:
humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-5p9r:
humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5p9s:
humanized rat COMT in complex with 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5p9t:
humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-5p9u:
humanized rat catechol O-methyltransferase in complex with SAH and 6-bromo-8-hydroxy-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-5p9v:
humanized rat COMT in complex with 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-5p9w:
rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5p9x:
humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-5p9y:
humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-5p9z:
humanized rat COMT in complex with 6-(4-fluorophenyl)quinazolin-8-ol
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5pa0:
humanized rat COMT in complex with 3-hydroxy-1-methyl-5-phenylpyridin-2-one
Method: X-RAY DIFFRACTION / Resolution: 1.26 Å

PDB-5pa1:
rat catechol O-methyltransferase in complex with SAH and 6-(4-fluorophenyl)quinolin-8-ol
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-5pa2:
humanized rat COMT in complex with 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-5pa3:
humanized COMT in complex with 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5pa4:
humanized rat COMT in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-5pa5:
humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-5pa6:
humanized rat COMT in complex with 7-(4-fluorophenyl)quinoxalin-5-ol
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

PDB-5pa7:
humanized rat COMT in complex with 6-bromo-3-chloroquinolin-8-ol
Method: X-RAY DIFFRACTION / Resolution: 2.12 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-CL:
Unknown entry / Chloride

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-75Z:
N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

ChemComp-NHE:
2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID / pH buffer*YM / CHES (buffer)

ChemComp-D1D:
(4S,5S)-1,2-DITHIANE-4,5-DIOL

ChemComp-HOH:
WATER / Water

ChemComp-763:
5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide

ChemComp-766:
5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide

ChemComp-769:
5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide

ChemComp-PO4:
PHOSPHATE ION / Phosphate

ChemComp-76B:
5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide

ChemComp-76G:
5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide

ChemComp-76S:
5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

ChemComp-76T:
5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide

ChemComp-77G:
N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

ChemComp-77H:
N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

ChemComp-77K:
5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide

ChemComp-77L:
5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide

ChemComp-77M:
N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

ChemComp-77N:
N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

ChemComp-K:
Unknown entry

ChemComp-77P:
N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide

ChemComp-77Q:
5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide

ChemComp-77R:
5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide

ChemComp-77S:
N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

ChemComp-7JE:
5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide

ChemComp-8JE:
5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide

ChemComp-7JF:
7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one

ChemComp-SAH:
S-ADENOSYL-L-HOMOCYSTEINE / S-Adenosyl-L-homocysteine

ChemComp-DTD:
DITHIANE DIOL

ChemComp-7JG:
5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one

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

ChemComp-7JH:
6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one

ChemComp-ACT:
ACETATE ION / Acetate

ChemComp-7JJ:
5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one

ChemComp-NA:
Unknown entry

ChemComp-7JK:
6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one

ChemComp-7JD:
6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one

ChemComp-7JL:
6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one

ChemComp-7JM:
6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one

ChemComp-CXS:
3-CYCLOHEXYL-1-PROPYLSULFONIC ACID / pH buffer*YM / CAPS (buffer)

ChemComp-7JN:
4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide

ChemComp-7JO:
N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

ChemComp-7JP:
6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one

ChemComp-7JQ:
6-(4-fluorophenyl)quinazolin-8-ol

ChemComp-7JR:
1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one

ChemComp-7JS:
6-(4-fluorophenyl)quinolin-8-ol

ChemComp-7JU:
7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one

ChemComp-7JV:
6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one

ChemComp-7JW:
7-(4-fluorophenyl)quinoxalin-5-ol

ChemComp-7JX:
6-bromanyl-3-chloranyl-quinolin-8-ol

Source
  • rattus norvegicus (Norway rat)
KeywordsTRANSFERASE/Transferase inhibitor / METHYLTRANSFERASE / NEUROTRANSMITTER DEGRADATION / TRANSFERASE / TRANSFERASE-Transferase inhibitor complex / CATECHOL

+
About Yorodumi Papers

-
News

-
Feb 9, 2022. New format data for meta-information of EMDB entries

New format data for meta-information of EMDB entries

  • Version 3 of the EMDB header file is now the official format.
  • The previous official version 1.9 will be removed from the archive.

Related info.:EMDB header

External links:wwPDB to switch to version 3 of the EMDB data model

-
Aug 12, 2020. Covid-19 info

Covid-19 info

URL: https://pdbj.org/emnavi/covid19.php

New page: Covid-19 featured information page in EM Navigator.

Related info.:Covid-19 info / Mar 5, 2020. Novel coronavirus structure data

+
Mar 5, 2020. Novel coronavirus structure data

Novel coronavirus structure data

Related info.:Yorodumi Speices / Aug 12, 2020. Covid-19 info

External links:COVID-19 featured content - PDBj / Molecule of the Month (242)：Coronavirus Proteases

+
Jan 31, 2019. EMDB accession codes are about to change! (news from PDBe EMDB page)

EMDB accession codes are about to change! (news from PDBe EMDB page)

  • The allocation of 4 digits for EMDB accession codes will soon come to an end. Whilst these codes will remain in use, new EMDB accession codes will include an additional digit and will expand incrementally as the available range of codes is exhausted. The current 4-digit format prefixed with “EMD-” (i.e. EMD-XXXX) will advance to a 5-digit format (i.e. EMD-XXXXX), and so on. It is currently estimated that the 4-digit codes will be depleted around Spring 2019, at which point the 5-digit format will come into force.
  • The EM Navigator/Yorodumi systems omit the EMD- prefix.

Related info.:Q: What is EMD? / ID/Accession-code notation in Yorodumi/EM Navigator

External links:EMDB Accession Codes are Changing Soon! / Contact to PDBj

+
Jul 12, 2017. Major update of PDB

Major update of PDB

  • wwPDB released updated PDB data conforming to the new PDBx/mmCIF dictionary.
  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

-
Yorodumi Papers

Database of articles cited by EMDB/PDB/SASBDB data

  • Database of articles cited by EMDB, PDB, and SASBDB entries
  • Using PubMed data

Related info.:EMDB / PDB / SASBDB / Yorodumi / EMN Papers / Changes in new EM Navigator and Yorodumi

Read more