Structure of PDB 9ffd Chain B Binding Site BS02

Receptor Information
>9ffd Chain B (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLY
NNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKK
AQLDYVDLYLIHSPMSLKPGEELSPTGKVIFDIVDLCTTWEAMEKCKDAG
LAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKS
KDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALR
YQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFSF
ASHPNYPYSDEY
Ligand information
Ligand IDA1ICG
InChIInChI=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)
InChIKeyVRVRPZJTYVPJNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc(c3C)O)Br
CACTVS 3.385CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC(=O)Oc3c(C)c(O)ccc23
FormulaC21 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 chain9ffd Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9ffd AI Based Discovery of a New AKR1C3 Inhibitor for Anticancer Applications.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y24 L54 Y55 H117 N167 Y216 W227 F306 P318 Y319
Binding residue
(residue number reindexed from 1)		Y19 L49 Y50 H112 N159 Y208 W219 F298 P307 Y308
Annotation score1
External links
PDB RCSB:9ffd, PDBe:9ffd, PDBj:9ffd
PDBsum9ffd
PubMed39140045
UniProtP42330|AK1C3_HUMAN Aldo-keto reductase family 1 member C3 (Gene Name=AKR1C3)

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