PDB entry 6f2u

View 6f2u on RCSB PDB site
Description: Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid
Class: oxidoreductase
Keywords: aldo-keto reductase 1C3; AKR1C3; 17B-HSD5; Prostate cancer (PCa); CRPC; bioisosterism; scaffold hopping; inhibitors; X-ray crystallography, oxidoreductase
Deposited on 2017-11-27, released 2018-04-04
The last revision prior to the SCOPe 2.07 freeze date was dated 2018-04-04, with a file datestamp of 2018-03-29.
Experiment type: XRAY
Resolution: 1.88 Å
R-factor: N/A
AEROSPACI score: 0.35 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Aldo-keto reductase family 1 member C3
    Species: Homo sapiens [TaxId:9606]
    Gene: AKR1C3, DDH1, HSD17B5, KIAA0119, PGFS
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d6f2ua_
  • Chain 'B':
    Compound: Aldo-keto reductase family 1 member C3
    Species: Homo sapiens [TaxId:9606]
    Gene: AKR1C3, DDH1, HSD17B5, KIAA0119, PGFS
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d6f2ub_
  • Heterogens: NAP, CJ2, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download)
    >6f2uA (A:)
    qcvklndghfmpvlgfgtyappevprskalevtklaieagfrhidsahlynneeqvglai
    rskiadgsvkredifytsklwstfhrpelvrpalenslkkaqldyvdlylihspmslkpg
    eelsptdengkvifdivdlcttweamekckdaglaksigvsnfnrrqlemilnkpglkyk
    pvcnqvechpyfnrsklldfckskdivlvaysalgsqrdkrwvdpnspvlledpvlcala
    kkhkrtpalialryqlqrgvvvlaksyneqrirqnvqvfefqltaedmkaidgldrnlhy
    fnsdsfashpnypy
    

  • Chain 'B':
    Sequence; same for both SEQRES and ATOM records: (download)
    >6f2uB (B:)
    qcvklndghfmpvlgfgtyappevprskalevtklaieagfrhidsahlynneeqvglai
    rskiadgsvkredifytsklwstfhrpelvrpalenslkkaqldyvdlylihspmslkpg
    eelsptdengkvifdivdlcttweamekckdaglaksigvsnfnrrqlemilnkpglkyk
    pvcnqvechpyfnrsklldfckskdivlvaysalgsqrdkrwvdpnspvlledpvlcala
    kkhkrtpalialryqlqrgvvvlaksyneqrirqnvqvfefqltaedmkaidgldrnlhy
    fnsdsfashpnypy