Structure of PDB 7yjj Chain D Binding Site BS01

Receptor Information
>7yjj Chain D (length=498) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIDYVEMAVNKRTVRMPHQLFIGGEFVDAEGAKTSETINPTDGSVICQVS
LAQVTDVDKAVAAAKDAFENGRWGKISARDRGRLMYRLADLMEQHQEELA
TIEALDAGAVYTLALKTHVGMSIQTFRYFAGWCDKIQGSTIPINQARPNR
NLTLTRKEPVGVCGIIIPWNYPLMMLSWKTAACLAAGNTVVIKPAQVTPL
TALKFAELTLKAGIPKGVVNVLPGSGSLVGQRLSDHPDVRKIGFTGSTEV
GKHIMKSCAISNVKKVSLELGGKSPLIIFADCDLNKAVQMGMSSVFFNKG
ENCIAAGRLFVEDSIHDEFVRRVVEEVRKMKVGNPLDRDTDHGPQNHHAH
LVKLMEYCQHGVKEGATLVCGGNQVPRPGFFFEPTVFTDVEDHMFIAKEE
SFGPVMIISRFADGDLDAVLSRANATEFGLASGVFTRDINKALYVSDKLQ
AGTVFVNTYNKTDVAAPFGGFKQSGFGKDLGEAALNEYLRVKTVTFEY
Ligand information
Ligand IDGO3
InChIInChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
InChIKeyQBKSWRVVCFFDOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c(c(c2C(C)C)O)O)C=O)c(c1c3c(cc4c(c3O)c(c(c(c4C(C)C)O)O)C=O)C)O
CACTVS 3.385CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O
FormulaC30 H30 O8
NameGossypol
ChEMBLCHEMBL51483
DrugBankDB13044
ZINCZINC000003775575
PDB chain7yjj Chain C Residue 1001 [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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PDB7yjj Human Cytosolic 10-formyltetrahydrofolate dehydrogenase and Gossypol complex
Resolution6.31 Å
Binding residue
(original residue number in PDB)		R554 Y902
Binding residue
(residue number reindexed from 1)		R150 Y498
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.1.6: formyltetrahydrofolate dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:7yjj, PDBe:7yjj, PDBj:7yjj
PDBsum7yjj
PubMed38917634
UniProtO75891|AL1L1_HUMAN Cytosolic 10-formyltetrahydrofolate dehydrogenase (Gene Name=ALDH1L1)

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