Structure of PDB 6a4i Chain B Binding Site BS02

Receptor Information
>6a4i Chain B (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLKGEENELLLKSEQEKTLLELV
EAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFQVAEFQKQKEVLLSLFD
EKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDS
LMTKWRYNHVCMVHRMLGSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHW
IPKMNPTIH
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 chain6a4i Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a4i Crystal Structure of human TDO inhibitor complex
Resolution2.65 Å
Binding residue
(original residue number in PDB)		F72 H76 Y79 L132 S151 G152 F153 F158 R159 W324 H328 V332 L351
Binding residue
(residue number reindexed from 1)		F33 H37 Y40 L93 S112 G113 F114 F119 R120 W255 H259 V263 L274
Annotation score1
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:0005515 protein binding
GO:0016597 amino acid binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006568 tryptophan metabolic process
GO:0006569 tryptophan catabolic process
GO:0019441 tryptophan catabolic process to kynurenine
GO:0019442 tryptophan catabolic process to acetyl-CoA
GO:0051289 protein homotetramerization
GO:1904842 response to nitroglycerin
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6a4i, PDBe:6a4i, PDBj:6a4i
PDBsum6a4i
PubMed
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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