Structure of PDB 7xlf Chain A Binding Site BS01

Receptor Information
>7xlf Chain A (length=282) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKAALSRLFTDYSLEITPKDVEALENAAHMIPPGTLISVTFLPGAEYEDR
ARAAKRIQELGFRPVPHLSARRLIDEADLRTYLDMLKGVIDLKHVFVIAG
DPNEPLGIYEDALALIDSGILKEYGIEHCGISGYPEGHPDITDEKLAKAM
HDKVASLKRQGIDYSIMTQFGFDAEPVLEWLKQIRSEGIDGPVRIGLAGP
ASIKTLLRFAARCGVGTSAKVVKKYGLSITSLIGSAGPDPVIEDLTPVLG
PEHGQVHLHFYPFGGLVKTNEWIVNFKGKQGI
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7xlf Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xlf Crystal structural of methylenetetrahydrofolate reductase from Sphingobium sp. SYK-6
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F47 L48 H73 R77 R78 F102 I104 A105 G106 D107 D117 A118 S138 Y140 H144 I147 A155 K159
Binding residue
(residue number reindexed from 1)		F41 L42 H67 R71 R72 F96 I98 A99 G100 D101 D111 A112 S132 Y134 H138 I141 A149 K153
Annotation score2
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

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

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