Structure of PDB 2nwb Chain A Binding Site BS01

Receptor Information
>2nwb Chain A (length=379) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYNTEAFDEWIRSRFVELNSQLEQLYYQQTDRANVQEVGTELKHTLESEG
RELVKALLDEGNTDEGFDSAFDLLGNVGLYMAACRRHEITEPTRETTSPL
LEASALAMHIGASIGVTPRFATAHLTTHNRAHNGIYKRFTDLPDEKLFVD
YNTKGILAYKRASDALLKIQPLGISHPISHDLLRVTKQALQDVIESNQQL
FNRLDTDRFFYCVRPYYKPYRVGSVVYRGANAGDFAGINVIDLTLGLCFA
NEASYSQMLVDKFLYMMPEDQQILRECMRRPNLMDDFLQAKGCIHQDWYQ
ENLKLFIEVCELHGQTAIQHHNELVTKYIAEPSVSMPLHVLLASLERLRD
RRAAVLRDDIRTRYYDLKKLKDSLRLEHH
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 chain2nwb Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nwb Molecular insights into substrate recognition and catalysis by tryptophan 2,3-dioxygenase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F152 N156 Y163 N235 A236 G237 I242 H324 Y332 I333 L365 R369
Binding residue
(residue number reindexed from 1)		F148 N152 Y159 N231 A232 G233 I238 H320 Y328 I329 L348 R352
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.11: tryptophan 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0004833 tryptophan 2,3-dioxygenase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0008150 biological_process
GO:0019441 tryptophan catabolic process to kynurenine

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2nwb, PDBe:2nwb, PDBj:2nwb
PDBsum2nwb
PubMed17197414
UniProtQ8E972

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