Structure of PDB 4f3x Chain D Binding Site BS01

Receptor Information
>4f3x Chain D (length=475) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDTQLLIGSRFEAGTEAEEHILNPRTGAGIIDLAEASHAQIDAAVDAAER
AFVGWSQTTPAERSNALLKIADAIEKEADEFAALEALNCGKPINAVKNDE
LPAIIDCWRFFAGAVRNLHAPAAGEYLPGHTSMIRRDPIGIVGSIAPWNY
PLMMMAWKLAPAIGGGNTVVFKPSEQTPLTALKLARLIADILPEGVVNVI
TGRGETVGNALINHPKVGMVSITGDIATGKKVLAAAAKTVKRTHLELGGK
APVIVYGDADLEAVVNGIRTFGYYNAGQDCTAACRIYAEAGIYEKLVADL
TSAVSTIRYNLDDDTENEIGPLISRRQRDRVASFVERAADQKHIEITTGG
RTGSDEGFFFQPTVVAGATQEDEIVRREVFGPVVSVTRFTGKDDAVAWAN
DSDYGLASSVWTKDISKAMRAASRLQYGCTWINTHFMLTNEMPHGGIKQS
GYGKDMSVYALEDYTAVRHIMINHG
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 chain4f3x Chain D Residue 500 [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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PDB4f3x Crystal structure of putative aldehyde dehydrogenase from Sinorhizobium meliloti 1021 complexed with NAD
Resolution2.01 Å
Binding residue
(original residue number in PDB)
I145 A146 P147 W148 K172 E175 G204 E205 G208 I212 T223 G224 D225 T228 K231 G248 C280 R330 E378 F380
Binding residue
(residue number reindexed from 1)
I145 A146 P147 W148 K172 E175 G204 E205 G208 I212 T223 G224 D225 T228 K231 G248 C280 R330 E378 F380
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N149 K172 E246 C280 E378 D455
Catalytic site (residue number reindexed from 1) N149 K172 E246 C280 E378 D455
Enzyme Commision number 1.2.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:4f3x, PDBe:4f3x, PDBj:4f3x
PDBsum4f3x
PubMed
UniProtQ92ND9

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