Structure of PDB 2p35 Chain B Binding Site BS01

Receptor Information
>2p35 Chain B (length=240) Species: 176299 (Agrobacterium fabrum str. C58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDERTRPARDLLAQVPLERVLNGYDLGCGPGNSTELLTDRYGVNVITGID
SDDDMLEKAADRLPNTNFGKADLATWKPAQKADLLYANAVFQWVPDHLAV
LSQLMDQLESGGVLAVQMPDNLQEPTHIAMHETADGGPWKDAFSRKPLPP
PSDYFNALSPKSSRVDVWHTVYNHPMKDADSIVEWVKGTGLRPYLAAAGE
ENREAFLADYTRRIAAAYPPMADGRLLLRFPRLFVVAVKK
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain2p35 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p35 Crystal structure of trans-aconitate methyltransferase from Agrobacterium tumefaciens
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G38 G40 S44 D61 S62 D83 L84 N99 A100 V101
Binding residue
(residue number reindexed from 1)		G27 G29 S33 D50 S51 D72 L73 N88 A89 V90
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.144: trans-aconitate 2-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0030798 trans-aconitate 2-methyltransferase activity
Biological Process
GO:0032259 methylation
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:2p35, PDBe:2p35, PDBj:2p35
PDBsum2p35
PubMed
UniProtQ8UH15|TAM_AGRFC Trans-aconitate 2-methyltransferase (Gene Name=tam)

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