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BioLiP

Structure of PDB 9at2 Chain B Binding Site BS03

Receptor Information
>9at2 Chain B (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEEN
ELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFI
RIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRAL
QGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSK
SGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLEH
Ligand information
Ligand IDZIQ
InChIInChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyZTTWHZHBPDYSQB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C](N)(Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.6CC(Cc1c[nH]c2c1cccc2)(C(=O)O)N
OpenEye OEToolkits 2.0.6C[C@](Cc1c[nH]c2c1cccc2)(C(=O)O)N
CACTVS 3.385C[C@](N)(Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 12.01NC(C(O)=O)(Cc1cnc2c1cccc2)C
FormulaC12 H14 N2 O2
Namealpha-methyl-L-tryptophan
ChEMBL
DrugBank
ZINCZINC000000039095
PDB chain9at2 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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PDB9at2 Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R103 E105 W208 R211 T212 P213 F304
Binding residue
(residue number reindexed from 1)		R64 E66 W169 R172 T173 P174 F265
Annotation score2
External links
PDB RCSB:9at2, PDBe:9at2, PDBj:9at2
PDBsum9at2
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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