Structure of PDB 1t90 Chain B Binding Site BS01

Receptor Information
>1t90 Chain B (length=484) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIRKLKNYINGEWVESKTDQYEDVVNPATKEVLCQVPISTKEDIDYAAQT
AAEAFKTWSKVAVPRRARILFNFQQLLSQHKEELAHLITIENGKNTKEAL
GEVGRGIENVEFAAGAPSLMMGDSLASIATDVEAANYRYPIGVVGGIAPF
NFPMMVPCWMFPMAIALGNTFILKPSERTPLLTEKLVELFEKAGLPKGVF
NVVYGAHDVVNGILEHPEIKAISFVGSKPVGEYVYKKGSENLKRVQSLTG
AKNHTIVLNDANLEDTVTNIVGAAFGSAGERCMACAVVTVEEGIADEFMA
KLQEKVADIKIGNGLDDGVFLGPVIREDNKKRTLSYIEKGLEEGARLVCD
GRENVSDDGYFVGPTIFDNVTTEMTIWKDEIFAPVLSVIRVKNLKEAIEI
ANKSEFANGACLFTSNSNAIRYFRENIDAGMLGINLGVPAPMAFFPFSGW
KSSFFGTLHANGKDSVDFYTRKKVVTARYPAPDF
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 chain1t90 Chain B Residue 2490 [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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PDB1t90 Expression, purification, crystallization and preliminary X-ray diffraction data of Methylmalonate-Semialdehyde Dehydrogenase from Bacillus subtilis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I149 A150 P151 F152 N153 W161 K176 R180 H209 V212 F226 V227 G228 S229 V232 L250 T251 C284 E382 F384
Binding residue
(residue number reindexed from 1)		I147 A148 P149 F150 N151 W159 K174 R178 H207 V210 F224 V225 G226 S227 V230 L248 T249 C282 E380 F382
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N153 K176 L250 C284 E382 A462
Catalytic site (residue number reindexed from 1) N151 K174 L248 C282 E380 A460
Enzyme Commision number 1.2.1.27: methylmalonate-semialdehyde dehydrogenase (CoA acylating).
Gene Ontology
Molecular Function
GO:0004491 methylmalonate-semialdehyde dehydrogenase (acylating, NAD) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0018478 malonate-semialdehyde dehydrogenase (acetylating) activity
Biological Process
GO:0006210 thymine catabolic process
GO:0006574 valine catabolic process
GO:0019310 inositol catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1t90, PDBe:1t90, PDBj:1t90
PDBsum1t90
PubMed
UniProtP42412|IOLA_BACSU Malonate-semialdehyde dehydrogenase (Gene Name=iolA)

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