Structure of PDB 4q3a Chain C Binding Site BS03

Receptor Information
>4q3a Chain C (length=260) Species: 269797 (Methanosarcina barkeri str. Fusaro) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMALLTPDDLININMQLQKADSAVQEVTGLDIKGICKALYGTFSSSEKVG
IVPVTSGNGIIGNFSASLHAITQYFGFDSFVTDMPDVSGYYEAVQNGAEI
ILMADDRTFLAHNLKNGKMANNQPCTGIIYAEIASRYLKADSKDVLVVGL
GKVGFPGAEHLVQKDFRVYGYDADETLLERATSNLGIIPFDPANPKKFSI
IFEATPCANTIPEAVLSENCVLSTPGIPCAISEELRDKYEVQLIAEPLGI
GTASMLYSVL
Ligand information
Ligand ID2YC
InChIInChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1
InChIKeyZFOMKMMPBOQKMC-GUBZILKMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCCCC(C(=O)O)N)C1N=CCC1C
OpenEye OEToolkits 1.7.6C[C@H]1CC=N[C@@H]1C(=O)NCCCC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.6CC1CC=NC1C(=O)NCCCCC(C(=O)O)N
CACTVS 3.385C[CH]1CC=N[CH]1C(=O)NCCCC[CH](N)C(O)=O
CACTVS 3.385C[C@H]1CC=N[C@@H]1C(=O)NCCCC[C@H](N)C(O)=O
FormulaC12 H21 N3 O3
NameN~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine
ChEMBL
DrugBank
ZINCZINC000050875538
PDB chain4q3a Chain C Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q3a The Formation of Pyrroline and Tetrahydropyridine Rings in Amino Acids Catalyzed by Pyrrolysine Synthase (PylD).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L4 V53 G58 I59 I60 F63 A103 N121
Binding residue
(residue number reindexed from 1)		L5 V54 G59 I60 I61 F64 A104 N122
Annotation score5
Enzymatic activity
Enzyme Commision number 1.4.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0008652 amino acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4q3a, PDBe:4q3a, PDBj:4q3a
PDBsum4q3a
PubMed24916332
UniProtQ46E80|PYLD_METBF Pyrrolysine synthase (Gene Name=pylD)

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