Structure of PDB 7r3d Chain AAA Binding Site BS01

Receptor Information
>7r3d Chain AAA (length=383) Species: 511145 (Escherichia coli str. K-12 substr. MG1655) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANRMILNETAWFGRGAVGALTDEVKRRGYQKALIVTDKTLVQCGVVAKVT
DKMDAAGLAWAIYDGVVPNPTITVVKEGLGVFQNSGADYLIAIGGGSPQD
TCKAIGIISNNPEFADVRSLEGLSPTNKPSVPILAIPTTAGTAAEVTIGY
VITDEEKRRKFVCVDPHDIPQVAFIDADMMDGMPPALKAATGVDALTHAI
EGYITRGAWALTDALHIKAIEIIAGALRGSVAGDKDAGEEMALGQYVAGM
GFSNVGVGLVHGMAHPLGAFYNTPHGVANAILLPHVMRYNADFTGEKYRD
IARVMGVKVEGMGLEEARNAAVEAVFALNRDVGIPPHLRDVGVRKEDIPA
LAQAALDDVCTGGNPREATLEDIVELYHTAWTS
Ligand information
Ligand IDAPR
InChIInChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeySRNWOUGRCWSEMX-KEOHHSTQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H23 N5 O14 P2
NameADENOSINE-5-DIPHOSPHORIBOSE
ChEMBLCHEMBL1231026
DrugBank
ZINCZINC000017654550
PDB chain7r3d Chain AAA Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r3d Structures of lactaldehyde reductase, FucO, link enzyme activity to hydrogen bond networks and conformational dynamics.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D39 T41 L42 N71 G97 G98 S99 T140 T141 T144 V153 K162 G184 M185 L189 H277
Binding residue
(residue number reindexed from 1)		D37 T39 L40 N69 G95 G96 S97 T138 T139 T142 V151 K160 G182 M183 L187 H275
Annotation score3
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:7r3d, PDBe:7r3d, PDBj:7r3d
PDBsum7r3d
PubMed36002154
UniProtP0A9S1|FUCO_ECOLI Lactaldehyde reductase (Gene Name=fucO)

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