Structure of PDB 2idk Chain B Binding Site BS02

Receptor Information
>2idk Chain B (length=285) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDSVYRTRSLGVAAEGIPDQYADGEAARVWQLYIGDTRSRTAEYKAWLLG
LLRQHGCHRVLDVACGTGVDSIMLVEEGFSVTSVDASDKMLKYALKERWN
RRKEPAFDKWVIEEANWLTLDKDVPAGDGFDAVICLGNSFAHLPDSKGDQ
SEHRLALKNIASMVRPGGLLVIDHRNYDYILSTGCAPPGKNIYYKSDLTK
DITTSVLTVNNKAHMVTLDYTVQVPGAFSKFRLSYYPHCLASFTELVQEA
FGGRCQHSVLGDFKPYRPGQAYVPCYFIHVLKKTG
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 chain2idk Chain B Residue 1420 [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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PDB2idk 5-methyltetrahydrofolate is bound in intersubunit areas of rat liver folate-binding protein glycine N-methyltransferase.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		S3 Y5
Binding residue
(residue number reindexed from 1)		S3 Y5
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.54,Kd=2.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y21 G137 H142 R175 Y194
Catalytic site (residue number reindexed from 1) Y21 G137 H142 R175 Y194
Enzyme Commision number 2.1.1.20: glycine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0005542 folic acid binding
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0016594 glycine binding
GO:0017174 glycine N-methyltransferase activity
GO:0042802 identical protein binding
GO:0098603 selenol Se-methyltransferase activity
GO:1904047 S-adenosyl-L-methionine binding
Biological Process
GO:0005977 glycogen metabolic process
GO:0006111 regulation of gluconeogenesis
GO:0006544 glycine metabolic process
GO:0006555 methionine metabolic process
GO:0006730 one-carbon metabolic process
GO:0032259 methylation
GO:0046498 S-adenosylhomocysteine metabolic process
GO:0046500 S-adenosylmethionine metabolic process
GO:0051289 protein homotetramerization
GO:1901052 sarcosine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0034708 methyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2idk, PDBe:2idk, PDBj:2idk
PDBsum2idk
PubMed17158459
UniProtP13255|GNMT_RAT Glycine N-methyltransferase (Gene Name=Gnmt)

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