Structure of PDB 1rrm Chain A Binding Site BS03

Receptor Information
>1rrm Chain A (length=385) 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
ALAQAALDDVCTGGNPREATLEDIVELYHTAWEGG
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 chain1rrm Chain A Residue 389 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rrm Crystal structure of Lactaldehyde reductase
Resolution1.6 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)		D38 T40 L41 N70 G96 G97 S98 T139 T140 T143 V152 K161 G183 M184 L188 H276
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:1rrm, PDBe:1rrm, PDBj:1rrm
PDBsum1rrm
PubMed
UniProtP0A9S1|FUCO_ECOLI Lactaldehyde reductase (Gene Name=fucO)

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