Structure of PDB 2e4g Chain B Binding Site BS01

Receptor Information
>2e4g Chain B (length=528) Species: 68170 (Lentzea aerocolonigenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGKIDKILIVGGGTAGWMAASYLGKALQGTADITLLQAPDIPTLGVGEAT
IPNLQTAFFDFLGIPEDEWMRECNASYKVAIKFINWRTAGEGTSEARELD
GGPDHFYHSFGLLKYHEQIPLSHYWFDRSYRGKTVEPFDYACYKEPVILD
ANRSPRRLDGSKVTNYAWHFDAHLVADFLRRFATEKLGVRHVEDRVEHVQ
RDANGNIESVRTATGRVFDADLFVDCSGFRGLLINKAMEEPFLDMSDHLL
NDSAVATQVPHDDDANGVEPFTSAIAMKSGWTWKIPMLGRFGTGYVYSSR
FATEDEAVREFCEMWHLDPETQPLNRIRFRVGRNRRAWVGNCVSIGTSSC
FVEPLESTGIYFVYAALYQLVKHFPDKSLNPVLTARFNREIETMFDDTRD
FIQAHFYFSPRTDTPFWRANKELRLADGMQEKIDMYRAGMAINAPASDDA
QLYYGNFEEEFRNFWNNSNYYCVLAGLGLVPDAPSPRLAHMPQATESVDE
VFGAVKDRQRNLLETLPSLHEFLRQQHG
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 chain2e4g Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2e4g Chlorination by a long-lived intermediate in the mechanism of flavin-dependent halogenases
Resolution2.08 Å
Binding residue
(original residue number in PDB)		I52 H109 F111 E357 Y454 Y455 E461 F465 W466
Binding residue
(residue number reindexed from 1)		I51 H108 F110 E356 Y453 Y454 E460 F464 W465
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.19.9: tryptophan 7-halogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2e4g, PDBe:2e4g, PDBj:2e4g
PDBsum2e4g
PubMed17260957
UniProtQ8KHZ8|TRP7H_LENAE Tryptophan 7-halogenase RebH (Gene Name=rebH)

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