Structure of PDB 9ffd Chain A Binding Site BS02

Receptor Information

>9ffd Chain A (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLY
NNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKK
AQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCK
DAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDF
CKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALI
ALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHY
FNSDSFASHPNYPYSDEY

Ligand information

Ligand ID

A1ICG

InChI

InChI=1S/C21H21BrN2O4/c1-12-8-15(22)4-6-17(12)23-19(26)11-24(3)10-14-9-20(27)28-21-13(2)18(25)7-5-16(14)21/h4-9,25H,10-11H2,1-3H3,(H,23,26)

InChIKey

VRVRPZJTYVPJNC-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc(c3C)O)Br
CACTVS 3.385	CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC(=O)Oc3c(C)c(O)ccc23

Formula

C21 H21 Br N2 O4

Name

~{N}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide

ChEMBL

DrugBank

ZINC

PDB chain

9ffd Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	9ffd AI Based Discovery of a New AKR1C3 Inhibitor for Anticancer Applications.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	Y24 L54 Y55 H117 N167 Y216 W227 F306 F311 P318 Y319
Binding residue (residue number reindexed from 1)	Y19 L49 Y50 H112 N162 Y211 W222 F301 F306 P313 Y314
Annotation score	1

External links

PDB	RCSB:9ffd, PDBe:9ffd, PDBj:9ffd
PDBsum	9ffd
PubMed	39140045
UniProt	P42330\|AK1C3_HUMAN Aldo-keto reductase family 1 member C3 (Gene Name=AKR1C3)

[Back to BioLiP]