Structure of PDB 8vzv Chain CCC Binding Site BS01

Receptor Information

>8vzv Chain CCC (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILW
ELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTAL
DFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPHYRDNFKGEENELL
LKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEEQVAE
FQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQV
PFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGGYHYLRSTVSDRYKVFVDL
FNLSTYLIPRHWIPKMNPTIHKFLEH

Ligand information

Ligand ID

HEM

InChI

InChI=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-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(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 3.385	CC1=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 12.01	C=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

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

8vzv Chain CCC Residue 401 [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	8vzv Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution	2.29 Å
Binding residue (original residue number in PDB)	F72 H76 Y79 L132 S151 G152 F153 F158 R159 W324 H328 M331 V332 M335 L351
Binding residue (residue number reindexed from 1)	F34 H38 Y41 L94 S113 G114 F115 F120 R121 W268 H272 M275 V276 M279 L286
Annotation score	1

External links

PDB	RCSB:8vzv, PDBe:8vzv, PDBj:8vzv
PDBsum	8vzv
PubMed	39106326
UniProt	P48775\|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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