Structure of PDB 1x31 Chain A Binding Site BS01

Receptor Information
>1x31 Chain A (length=963) Species: 31944 (Corynebacterium sp. U-96) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKPQRLSAAQTAGARINRDEALTLTVDGQQLSAFRGDTVASAMLANGLRS
CGNSMYLDRPRGIFSAGVEEPNALITVGARHQADINESMLPATTVSVTDG
LNATLLSGLGVLDPSEDPAYYDHVHVHTDVLVVGAGPAGLAAAREASRSG
ARVMLLDERPEAGGTLREASGEQIDGIDAAQWIDAVTEELAAAEETTHLQ
RTTVFGSYDANYILAAQRRTVHLDGPSGQGVSRERIWHIRAKQVVLATAA
HERPIVFENNDRPGIMLAGSVRSYLNRFGVRAGSKIAVATTNDSVYPLVS
ELAASGGVVAVIDARQNISAAAAQAVTDGVTVLTGSVVANTEADASGELS
AVLVATLDEQRNLGEAQRFEADVLAVSGGFNPVVHLHSQRQGKLNWDTSI
HAFVPADAVANQHLAGALTGLLDTASALSTGAATGAAAASAAGFEKIAEV
PQALAVPAGETRPVWLVPSLSGDDAVHYKFHFVDLQRDQTVADVLRATGA
GMQSVEHIKRYTSISTANDQGKTSGVAAIGVIAAVLGIENPAQIGTTTFR
APYTPVSFAALAGRTRGELLDPARLTAMHPWHLAHGAKFEDVGQWKRPWY
YPQDGESMDEAVYRECKAVRDSVGMLDASTLGKIEIRGKDAAEFLNRMYT
NGYTKLKVGMGRYGVMCKADGMIFDDGVTLRLAEDRFLMHTTTGGAADVL
DWLEEWLQTEWPELDVTCTSVTEQLATVAVVGPRSRDVIAKLASSLDVSN
DAFKFMAFQDVTLDSGIEARISRISFSGELAFEIAIPAWHGLQVWEDVYA
AGQEFNITPYGTETMHVLRAEKGFIIVGQDTDGTVTPQDAGMEWVVSKLK
DFVGKRSFSREDNVREDRKHLVSVLPVDSSLRLAEGAALVAADAVASEGV
TPMEGWVTHAYNSPALGRTFGLALIKNGRNRIGEVLKTPVDGQLVDVQVS
DLVLFDPEGSRRD
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1x31 Chain A Residue 1002 [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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PDB1x31 Crystal structure of heterotetrameric sarcosine oxidase from Corynebacterium sp. U-96
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G134 G136 P137 A138 D157 E158 R159 T165 V204 T248 A249 S294 F380 G416 L422 D423 T424
Binding residue
(residue number reindexed from 1)		G134 G136 P137 A138 D157 E158 R159 T165 V204 T248 A249 S294 F380 G416 L422 D423 T424
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L349 L374 D676
Catalytic site (residue number reindexed from 1) L349 L374 D676
Enzyme Commision number 1.5.3.24: sarcosine oxidase (5,10-methylenetetrahydrofolate-forming).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008115 sarcosine oxidase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0046653 tetrahydrofolate metabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1x31, PDBe:1x31, PDBj:1x31
PDBsum1x31
PubMed15946648
UniProtQ50LF0|TSOXA_CORS9 Sarcosine oxidase subunit alpha (Gene Name=soxA)

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