Structure of PDB 7xg9 Chain A Binding Site BS01

Receptor Information
>7xg9 Chain A (length=286) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TATLDKAALSRLFTDYSLEITPKDVEALENAAHMIPPGTLISVTFLPGAE
YEDRARAAKRIQELGFRPVPHLSARRLIDEADLRTYLDMLKGVIDLKHVF
VIAGDPNEPLGIYEDALALIDSGILKEYGIEHCGISGYPEGHPDITDEKL
AKAMHDKVASLKRQGIDYSIMTQFGFDAEPVLEWLKQIRSEGIDGPVRIG
LAGPASIKTLLRFAARCGVGTSAKVVKKYGLSITSLIGSAGPDPVIEDLT
PVLGPEHGQVHLHFYPFGGLVKTNEWIVNFKGKQGI
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 chain7xg9 Chain A Residue 301 [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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PDB7xg9 Crystal structural of methylenetetrahydrofolate reductase from Sphingobium sp. SYK-6
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T46 F47 L48 H73 R77 F102 I104 A105 G106 D107 D117 A118 S138 Y140 H144 D146 I147 K151 A155 K159 M173
Binding residue
(residue number reindexed from 1)		T44 F45 L46 H71 R75 F100 I102 A103 G104 D105 D115 A116 S136 Y138 H142 D144 I145 K149 A153 K157 M171
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:7xg9, PDBe:7xg9, PDBj:7xg9
PDBsum7xg9
PubMed
UniProtG2IQS8|METF_SPHSK 5,10-methylenetetrahydrofolate reductase (Gene Name=metF)

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