Structure of PDB 2bi4 Chain B Binding Site BS02

Receptor Information
>2bi4 Chain B (length=382) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MANRMILNETAWFGRGAVGALTDEVKRRGYQKALIVTDKTLVQCGVVAKV
TDKMDAAGLAWAIYDGVVPNPTITVVKEGLGVFQNSGADYLIAIGGGSPQ
DTCKAIGIISNNPEFADVRSLEGLSPTNKPSVPILAIPTTAGTAAEVTIN
YVITDEEKRRKFVCVDPHDIPQVAFIDADMMDGMPPALKAATGVDALTHA
IEGYITRGAWALTDALHIKAIEIIAGALRGSVAGDKDAGEEMALGQYVAG
MGFSNVGLGLVHGMAHPLGAFYNTPHGVANAILLPHVMRYNADFTGEKYR
DIARVMGVKVEGMSLEEARNAAVEAVFALNRDVGIPPHLRDVGVRKEDIP
ALAQAALDDVCTGGNPREATLEDIVELYHTAW
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 chain2bi4 Chain B Residue 2385 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bi4 Crystal Structure of an Iron-Dependent Group III Dehydrogenase that Interconverts L-Lactaldehyde and L-1,2-Propanediol in Escherichia Coli
Resolution2.85 Å
Binding residue
(original residue number in PDB)		D1039 T1041 L1042 N1071 G1097 G1098 S1099 T1140 T1141 T1144 V1153 K1162 G1184 M1185 L1189 D1196 H1200 H1277
Binding residue
(residue number reindexed from 1)		D38 T40 L41 N70 G96 G97 S98 T139 T140 T143 V152 K161 G183 M184 L188 D195 H199 H276
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.77: lactaldehyde reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0008198 ferrous iron binding
GO:0008912 lactaldehyde reductase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0052660 R-lactaldehyde reductase activity
GO:0052661 S-lactaldehyde reductase activity
Biological Process
GO:0006004 fucose metabolic process
GO:0019301 rhamnose catabolic process
GO:0019317 fucose catabolic process
GO:0042355 L-fucose catabolic process
GO:0042846 glycol catabolic process
GO:0051143 propanediol metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bi4, PDBe:2bi4, PDBj:2bi4
PDBsum2bi4
PubMed15995211
UniProtP0A9S1|FUCO_ECOLI Lactaldehyde reductase (Gene Name=fucO)

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