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 2.08 freeze date was dated
2018-04-11, with a file datestamp of
2018-04-06.
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 2.08: 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 2.08: 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