Structure of PDB 3x27 Chain B Binding Site BS02

Receptor Information
>3x27 Chain B (length=309) Species: 531310 (Marinactinospora thermotolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIEIEWVQPGITVTADLSWERNPELAELLWTGLLPYNSLQNHALVSGNHL
YHLIADPRLVYTEARYKEDRTKSPDGTVFLSQLQHLAVKYGPLTEYLPAA
PVGSVVPEDIDALREAGRACWKAAWETKQPIEVRVRRKGEAVTDFALPRT
PPVDHPGVQKLVEEIQDETERVWITPPAEIVDMHQGRIASRAGSYDQYFS
TLVFLNGEVRPLGYCALNGLLKICRTTDLTLNDLKRITPTFIKTPAEFLG
YTGLDTLWRFTQQVLTLLPDVETREQYFALVNALALYANMLNTWNLHFFP
WQHGTDYRY
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain3x27 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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PDB3x27 Structural Basis for beta-Carboline Alkaloid Production by the Microbial Homodimeric Enzyme McbB
Resolution2.481 Å
Binding residue
(original residue number in PDB)		A45 L46 V47 S48 Y53 Y216
Binding residue
(residue number reindexed from 1)		A43 L44 V45 S46 Y51 Y214
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links