Structure of PDB 3efv Chain A Binding Site BS01

Receptor Information
>3efv Chain A (length=459) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQR
AQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEH
GPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLA
GNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDP
RIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAV
KAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVE
ENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLA
DVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDT
LAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCN
VQTVWKNRV
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 chain3efv Chain A Residue 463 [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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PDB3efv Structure and activity of the NAD(P)(+) -dependent succinate semialdehyde dehydrogenase YneI from Salmonella typhimurium.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I133 M134 P135 W136 N137 Q142 R145 K160 A162 N193 V196 T211 G212 S213 A216 E234 L235 G236 C268 E365 F367 F431
Binding residue
(residue number reindexed from 1)		I130 M131 P132 W133 N134 Q139 R142 K157 A159 N190 V193 T208 G209 S210 A213 E231 L232 G233 C265 E362 F364 F428
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N137 E234 C268 E442
Catalytic site (residue number reindexed from 1) N134 E231 C265 E439
Enzyme Commision number 1.2.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004030 aldehyde dehydrogenase [NAD(P)+] activity
GO:0004777 succinate-semialdehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:3efv, PDBe:3efv, PDBj:3efv
PDBsum3efv
PubMed23229889
UniProtQ8ZPI3

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