Structure of PDB 8qv7 Chain D Binding Site BS01

Receptor Information

>8qv7 Chain D (length=313) Species: 9606 (Homo sapiens)

LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLNFKGEENELLLKSEQEKTLLE
LVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAEKEEQVAEFQ
KQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPF
QLLTSLMDIDSLMTKWRYNHVCMVHRMLGYKVFVDLFNLSTYLIPRHWIP
KMNPTIHKFLEHH

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:
  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
• ZINC: ZINC000000039095
• PDB chain: 8qv7 Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qv7 Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
• Resolution: 2.66 Å
• Binding residue (original residue number in PDB): R103 E105 W208 R211 T212 P213 F304
• Binding residue (residue number reindexed from 1): R64 E66 W155 R158 T159 P160 F246
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 1.13.11.11: tryptophan 2,3-dioxygenase.

Gene Ontology

Molecular Function

• GO:0004833 tryptophan 2,3-dioxygenase activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Biological Process

• GO:0019441 tryptophan catabolic process to kynurenine

External links

• PDB: RCSB:8qv7, PDBe:8qv7, PDBj:8qv7
• PDBsum: 8qv7
• UniProt: P48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)