Structure of PDB 4f3x Chain D Binding Site BS01
Receptor Information
>4f3x Chain D (length=475) Species:
266834
(Sinorhizobium meliloti 1021) [
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MDTQLLIGSRFEAGTEAEEHILNPRTGAGIIDLAEASHAQIDAAVDAAER
AFVGWSQTTPAERSNALLKIADAIEKEADEFAALEALNCGKPINAVKNDE
LPAIIDCWRFFAGAVRNLHAPAAGEYLPGHTSMIRRDPIGIVGSIAPWNY
PLMMMAWKLAPAIGGGNTVVFKPSEQTPLTALKLARLIADILPEGVVNVI
TGRGETVGNALINHPKVGMVSITGDIATGKKVLAAAAKTVKRTHLELGGK
APVIVYGDADLEAVVNGIRTFGYYNAGQDCTAACRIYAEAGIYEKLVADL
TSAVSTIRYNLDDDTENEIGPLISRRQRDRVASFVERAADQKHIEITTGG
RTGSDEGFFFQPTVVAGATQEDEIVRREVFGPVVSVTRFTGKDDAVAWAN
DSDYGLASSVWTKDISKAMRAASRLQYGCTWINTHFMLTNEMPHGGIKQS
GYGKDMSVYALEDYTAVRHIMINHG
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=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 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
4f3x Chain D Residue 500 [
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Receptor-Ligand Complex Structure
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PDB
4f3x
Crystal structure of putative aldehyde dehydrogenase from Sinorhizobium meliloti 1021 complexed with NAD
Resolution
2.01 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 score
4
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
PDBsum
4f3x
PubMed
UniProt
Q92ND9
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