Structure of PDB 1xr2 Chain B Binding Site BS02

Receptor Information
>1xr2 Chain B (length=728) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTKAYAFGFPKIGEKREFKKALEDFWKGKITEEQFEEEMNKLRMYMVENY
RKNVDVIPSNELSYYDFVLDTAVMVGAVPERFGEYRGLSTYFDMARGGKA
LEMTKFFNTNYHYLVPEIETEEFYLLENKPLEDYLFFKSKGIETAPWVIG
PFTFLYLSKRNGEWIRRPNQMEKLLESLVSVYKEVFEKLVENGCKEILVN
EPAFVCDLEKAHWDLILNVYRELSEFPLTVFTYYDSVSDYEACVSLPVKR
LHFDFVSNEENLKNLEKGFPEDKKLVAGVINGRQPWKVDLRKVASLVEKL
GASAISNSCPLFHLPVTLELENNLPGGLKEKLAFAKEKLEELKMLKDFLE
GKTLPNVSFEDFAVDLQAVERVRNPEDSFRREKEYTERDRIQRERLNLPL
FPTTTIGSFPQTPEVRKMRSKYRKGEISKEEYEAFIKEQIKKAIELQEEI
GLDVLVHGEFERTDMVEFFAEKLNGIATTQNGWVLSYGSRCYRPPIIYGT
VTRPEPMTLKEITYAQSLTEKPVKGMLTGPVTIMSWSYYREDIPEREIAY
QIALAINEEVKDLEEAGIKIVQIDEPAFREKAPIKKSKWPEYFEWAINAF
NLAANARPETQIHAHMCYSDFNEIIEYIHQLEFDVISIEASRSKGEIISA
FENFKGWIKQIGVGVWDIHSPAVPSINEMREIVERVLRVLPKELIWINPD
CGLKTRNWDEVIPSLRNMVALAKEMREK
Ligand information
Ligand IDC2F
InChIInChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
InChIKeyZNOVTXRBGFNYRX-STQMWFEESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C)CCC(=O)O
OpenEye OEToolkits 1.5.0CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.341CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N
FormulaC20 H25 N7 O6
Name5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID
ChEMBLCHEMBL1231574
DrugBankDB11256
ZINCZINC000002005305
PDB chain1xr2 Chain B Residue 1201 [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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PDB1xr2 Cobalamin-independent methionine synthase (MetE): a face-to-face double barrel that evolved by gene duplication
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K18 K104 R493 C494 W539 E583
Binding residue
(residue number reindexed from 1)		K19 K105 R490 C491 W536 E580
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.14: 5-methyltetrahydropteroyltriglutamate--homocysteine S-methyltransferase.
Gene Ontology
Molecular Function
GO:0003871 5-methyltetrahydropteroyltriglutamate-homocysteine S-methyltransferase activity
GO:0008168 methyltransferase activity
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009086 methionine biosynthetic process
GO:0032259 methylation
GO:0071266 'de novo' L-methionine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1xr2, PDBe:1xr2, PDBj:1xr2
PDBsum1xr2
PubMed15630480
UniProtQ9X112|METE_THEMA 5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase (Gene Name=metE)

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