Structure of PDB 2plm Chain A Binding Site BS02

Receptor Information
>2plm Chain A (length=404) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIIGNCLILKDFSSEPFWGAVEIENGTIKRVLQGEVKVDLDLSGKLVMPA
LFNTHTHAPMTLLRGVAEDLSFEEWLFSKVLPIEDRLTEKMAYYGTILAQ
MEMARHGIAGFVDMYFHEEWIAKAVRDFGMRALLTRGLVDSNGDDGGRLE
ENLKLYNEWNGFEGRIFVGFGPHSPYLCSEEYLKRVFDTAKSLNAPVTIH
LYETSKEEYDLEDILNIGLKEVKTIAAHCVHLPERYFGVLKDIPFFVSHN
PASNLKLGNGIAPVQRMIEHGMKVTLGTDGAASNNSLNLFFEMRLASLLQ
KAQNPRNLDVNTCLKMVTYDGAQAMGFKSGKIEEGWNADLVVIDLDLPEM
FPVQNIKNHLVHAFSGEVFATMVAGKWIYFDGEYPTIDSEEVKRELARIE
KELY
Ligand information
Ligand IDSIB
InChIInChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyVNPWVMVYUSNFAW-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N=CNC2=O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N=CNC2=O
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23)C(O)=O
FormulaC14 H19 N5 O6 S
Name(2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}THIO)BUTANOIC ACID
ChEMBLCHEMBL559715
DrugBank
ZINC
PDB chain2plm Chain A Residue 408 [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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PDB2plm Structure-based activity prediction for an enzyme of unknown function
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H57 M60 F72 W75 E84 M114 Y115 R136 G137 R148 H173 E203
Binding residue
(residue number reindexed from 1)		H57 M60 F72 W75 E84 M114 Y115 R136 G137 R148 H173 E203
Annotation score5
Enzymatic activity
Enzyme Commision number 3.5.4.28: S-adenosylhomocysteine deaminase.
3.5.4.31: S-methyl-5'-thioadenosine deaminase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0016814 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amidines
GO:0019239 deaminase activity
GO:0046872 metal ion binding
GO:0050270 S-adenosylhomocysteine deaminase activity
GO:0090614 5'-methylthioadenosine deaminase activity

View graph for
Molecular Function
External links
PDB RCSB:2plm, PDBe:2plm, PDBj:2plm
PDBsum2plm
PubMed17603473
UniProtQ9X034|MTAD_THEMA 5-methylthioadenosine/S-adenosylhomocysteine deaminase (Gene Name=mtaD)

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