Structure of PDB 8ji5 Chain B Binding Site BS03

Receptor Information
>8ji5 Chain B (length=229) Species: 2712845 (Aetokthonos hydrillicola Thurmond2011) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMKAILQLILEKRQEFEKLPCFEFVRDETISPEERLILYPCIAAFALNFR
DLNRYDYRDDNSSDYYQKIINIHTQEDAKHWEWFLNDLELLGFDKTMRFS
EALRFVWSDDLLHTRRLCHNIAVLSHDLEPVMKMVVIEAMETAGLVIFHA
LAKPGESIAKATRRKYLYVADSHVEVETGHALEQTQLSSEQEEKAKEIVN
KVFQWSTNLIGEFERYVKAHRSEKAQPTA
Ligand information
Ligand ID64X
InChIInChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
InChIKeyKZDNJQUJBMDHJW-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)CC(C(=O)O)N
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)C[C@@H](C(=O)O)N
CACTVS 3.385N[CH](Cc1c[nH]c2ccc(Br)cc12)C(O)=O
CACTVS 3.385N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(O)=O
FormulaC11 H11 Br N2 O2
Name5-bromo-L-tryptophan
ChEMBLCHEMBL320227
DrugBank
ZINCZINC000000057131
PDB chain8ji5 Chain B Residue 303 [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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PDB8ji5 The structural and functional investigation into an unusual nitrile synthase.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		F44 F48 H79 M139 G143 I146 F147 Y167 H172 E176
Binding residue
(residue number reindexed from 1)		F45 F49 H80 M140 G144 I147 F148 Y168 H173 E177
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8ji5, PDBe:8ji5, PDBj:8ji5
PDBsum8ji5
PubMed37973794
UniProtA0A861B387

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