Structure of PDB 7xlf Chain B Binding Site BS02

Receptor Information
>7xlf Chain B (length=283) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDKAALSRLFTDYSLEITPKDVEALENAAHMIPPGTLISVTFLPGAEYED
RARAAKRIQELGFRPVPHLSARRLIDEADLRTYLDMLKGVIDLKHVFVIA
GDPNEPLGIYEDALALIDSGILKEYGIEHCGISGYPEGHPDITDEKLAKA
MHDKVASLKRQGIDYSIMTQFGFDAEPVLEWLKQIRSEGIDGPVRIGLAG
PASIKTLLRFAARCGVGTSAKVVKKYGLSITSLIGSAGPDPVIEDLTPVL
GPEHGQVHLHFYPFGGLVKTNEWIVNFKGKQGI
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 chain7xlf Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7xlf Crystal structural of methylenetetrahydrofolate reductase from Sphingobium sp. SYK-6
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E21 L48 Q175 F215 C219 Y267 F269
Binding residue
(residue number reindexed from 1)		E16 L43 Q170 F210 C214 Y262 F264
Annotation score4
Enzymatic activity
Enzyme Commision number 1.5.1.54: methylenetetrahydrofolate reductase (NADH).
Gene Ontology
Molecular Function
GO:0004489 methylenetetrahydrofolate reductase (NAD(P)H) activity
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding
GO:0106312 methylenetetrahydrofolate reductase (NADH) activity
Biological Process
GO:0006555 methionine metabolic process
GO:0009086 methionine biosynthetic process
GO:0035999 tetrahydrofolate interconversion
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7xlf, PDBe:7xlf, PDBj:7xlf
PDBsum7xlf
PubMed
UniProtG2IQS8|METF_SPHSK 5,10-methylenetetrahydrofolate reductase (Gene Name=metF)

[Back to BioLiP]