Structure of PDB 4c5s Chain A Binding Site BS01

Receptor Information
>4c5s Chain A (length=639) Species: 29808 (Taxus chinensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHVKDILGLINAFNEVKKITVDGTTPITVAHVAALARRHDVKVALEAEQC
RARVETCSSWVQRKAEDGADIAGVTTGFGACSSRRTNRLSELQESLIRCL
LAGVFELPATATRSAMLLRLNSFTYGCSGIRWEVMEALEKLLNSNVSPKV
PLRGSVSGDLIPLAYIAGLLIGKPSVIARIGDDVEVPAPEALSRVGLRPF
KLQAKEGLALVNGTSFATAVASTVMYDANVLLLLVETLCGMFCEVIFGRE
EFAHPLIHKVKPHPGQIESAELLEWLLRSSPFQELSREYYSIDKLKKPKQ
DRYALRSSPQWLAPLVQTIRDATTTVETEVNSANDNPIIDHANDRALHGA
NFQGSAVGFYMDYVRIAVAGLGKLLFAQFTELMIEYYSNGLPGNLSLGPD
LSVDYGLKGLDIAMAAYSSELQYLANPVTTHVHSAEQHNQDINSLALISA
RKTEEALDILKLMIASHLTAMCQAVDLRQLEEALVKVVENVVSTLADECG
LPNDTKARLLYVAKAVPVYTYLESPCDPTLPLLLGLKQSCFDTILALHTD
TLVDRLAEFEKRLSDRLENEMTAVRVLYEVRIQGSKFLPFYRFVREELDT
GVMSARREQTPQEDVQKVFDAIADGRITVPLLHCLQGFL
Ligand information
Ligand IDBQ7
InChIInChI=1S/C9H9F2NO2/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2,(H,13,14)/t7-/m0/s1
InChIKeyRNXZEHZGLUONSK-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](c1ccccc1)C(F)(F)C(O)=O
ACDLabs 12.01O=C(O)C(F)(F)C(N)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(C(C(=O)O)(F)F)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@H](C(C(=O)O)(F)F)N
CACTVS 3.385N[CH](c1ccccc1)C(F)(F)C(O)=O
FormulaC9 H9 F2 N O2
Name(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid
ChEMBL
DrugBank
ZINCZINC000005175274
PDB chain4c5s Chain A Residue 1678 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c5s Structural Investigations Into the Stereochemistry and Activity of a Phenylalanine-2,3-Aminomutase from Taxus Chinensis.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G87 X175 L179 N231 N355 F371 E455
Binding residue
(residue number reindexed from 1)		G79 X158 L160 N212 N336 F352 E436
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) A80 G87 L108 N231 Y322 R325 F371 Q459
Catalytic site (residue number reindexed from 1) A72 G79 L100 N212 Y303 R306 F352 Q440
Enzyme Commision number 4.3.1.24: phenylalanine ammonia-lyase.
5.4.3.10: phenylalanine aminomutase (L-beta-phenylalanine forming).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016841 ammonia-lyase activity
GO:0016853 isomerase activity
GO:0016869 intramolecular aminotransferase activity
GO:0045548 phenylalanine ammonia-lyase activity
Biological Process
GO:0006558 L-phenylalanine metabolic process
GO:0006559 L-phenylalanine catabolic process
GO:0009698 phenylpropanoid metabolic process
GO:0009800 cinnamic acid biosynthetic process
GO:0009820 alkaloid metabolic process
GO:0009821 alkaloid biosynthetic process
GO:0042617 paclitaxel biosynthetic process
GO:0051289 protein homotetramerization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c5s, PDBe:4c5s, PDBj:4c5s
PDBsum4c5s
PubMed24786474
UniProtQ68G84|PAM_TAXCH Phenylalanine aminomutase (L-beta-phenylalanine forming) (Gene Name=pam)

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