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 ID

ZIQ

InChI

InChI=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

InChIKey

ZTTWHZHBPDYSQB-LBPRGKRZSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C](N)(Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.6	CC(Cc1c[nH]c2c1cccc2)(C(=O)O)N
OpenEye OEToolkits 2.0.6	C[C@](Cc1c[nH]c2c1cccc2)(C(=O)O)N
CACTVS 3.385	C[C@](N)(Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 12.01	NC(C(O)=O)(Cc1cnc2c1cccc2)C

Formula

C12 H14 N2 O2

Name

alpha-methyl-L-tryptophan

PDB chain

9at2 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9at2 Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution	2.25 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 score	2

External links

PDB	RCSB:9at2, PDBe:9at2, PDBj:9at2
PDBsum	9at2
PubMed	39106326
UniProt	P48775\|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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