Structure of PDB 2qve Chain B Binding Site BS02

Receptor Information
>2qve Chain B (length=526) Species: 1908 (Streptomyces globisporus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNIP
IYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVA
ARLNTLAKGHSAVRPIILERLAQYLNEGITPAIPEIGSLGGDLAPLSHVA
STLIGEGYVLRDGRPVETAQVLAERGIEPLELRFKEGLALINGTSGMTGL
GSLVVGRALEQAQQAEIVTALLIEAVRGSTSPFLAEGHDIARPHEGQIDT
AANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRSEIYLQKAYSLRAI
PQVVGAVRDTLYHARHKLRIELNSANDNPLFFEGKEIFHGANFHGQPIAF
AMDFVTIALTQLGVLAERQINRVLNRHLSYGLPEFLVSGDPGLHSGFAGA
QYPATALVAENRTIGPASTQSVPSNGDNQDVVSMGLISARNARRVLSNNN
KILAVEYLAAAQAVDISGRFDGLSPAAKATYEAVRRLVPTLGVDRYMADD
IELVADALSRGEFLRAIARETDIQLR
Ligand information
Ligand ID247
InChIInChI=1S/C9H9F2NO3/c10-9(11,8(14)15)7(12)5-1-3-6(13)4-2-5/h1-4,7,13H,12H2,(H,14,15)/t7-/m1/s1
InChIKeyGYPNQHABJBHUCN-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(C(=O)O)(F)F)N)O
CACTVS 3.341N[CH](c1ccc(O)cc1)C(F)(F)C(O)=O
CACTVS 3.341N[C@H](c1ccc(O)cc1)C(F)(F)C(O)=O
ACDLabs 10.04O=C(O)C(F)(F)C(N)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H](C(C(=O)O)(F)F)N)O
FormulaC9 H9 F2 N O3
Name(3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid
ChEMBLCHEMBL255507
DrugBank
ZINCZINC000029044115
PDB chain2qve Chain B Residue 992 [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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PDB2qve Design and characterization of mechanism-based inhibitors for the tyrosine aminomutase SgTAM
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y63 G70 H93 X152 L156 N205 F356 Q442
Binding residue
(residue number reindexed from 1)		Y52 G59 H82 X141 L143 N192 F343 Q429
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=2.32,IC50=4.8mM
Enzymatic activity
Catalytic site (original residue number in PDB) Y63 G70 H93 N205 Y308 R311 F356 Q442
Catalytic site (residue number reindexed from 1) Y52 G59 H82 N192 Y295 R298 F343 Q429
Enzyme Commision number 4.3.1.23: tyrosine ammonia-lyase.
5.4.3.6: tyrosine 2,3-aminomutase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004397 histidine ammonia-lyase activity
GO:0016829 lyase activity
GO:0016841 ammonia-lyase activity
GO:0016853 isomerase activity
GO:0050368 L-tyrosine 2,3-aminomutase activity
GO:0052883 tyrosine ammonia-lyase activity
Biological Process
GO:0006548 L-histidine catabolic process
GO:0009403 toxin biosynthetic process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qve, PDBe:2qve, PDBj:2qve
PDBsum2qve
PubMed18078753
UniProtQ8GMG0|TAM_STRGL MIO-dependent tyrosine 2,3-aminomutase

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