Structure of PDB 9b17 Chain C Binding Site BS01

Receptor Information
>9b17 Chain C (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILW
ELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTAL
DFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEE
NELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEF
IREKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIY
FYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSSGYHYLRS
TVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKF
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain9b17 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9b17 Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		F72 H76 Y79 F140 S151 G152 F153 F158 R159 Y175 W324 H328 M331 V332 Y350
Binding residue
(residue number reindexed from 1)		F34 H38 Y41 F102 S113 G114 F115 F120 R121 Y137 W278 H282 M285 V286 Y297
Annotation score1
External links
PDB RCSB:9b17, PDBe:9b17, PDBj:9b17
PDBsum9b17
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

[Back to BioLiP]