Structure of PDB 2opx Chain A Binding Site BS02

Receptor Information
>2opx Chain A (length=477) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDA
AERAQPEWEALPAIERASWLRKISAGIRERATEISALIVEEGGKIQQLAE
VEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPW
NFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVF
NLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLEL
GGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFV
NRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVA
LGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEEAIS
MANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGW
RKSGIGGADGKHGLHEYLQTQVVYLQS
Ligand information
Ligand IDDXC
InChIInChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKeyKXGVEGMKQFWNSR-LLQZFEROSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
OpenEye OEToolkits 1.5.0CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
CACTVS 3.341C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
ACDLabs 10.04O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C
FormulaC24 H40 O4
Name(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID;
DEOXYCHOLIC ACID
ChEMBLCHEMBL406393
DrugBankDB03619
ZINCZINC000003914810
PDB chain2opx Chain A Residue 1002 [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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PDB2opx Crystal Structure of Lactaldehyde Dehydrogenase from Escherichia coli
Resolution2.53 Å
Binding residue
(original residue number in PDB)		F314 G315 R320 Y364
Binding residue
(residue number reindexed from 1)		F312 G313 R318 Y362
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N153 K176 E251 C285 E383 A460
Catalytic site (residue number reindexed from 1) N151 K174 E249 C283 E381 A458
Enzyme Commision number 1.2.1.21: glycolaldehyde dehydrogenase.
1.2.1.22: lactaldehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0004777 succinate-semialdehyde dehydrogenase (NAD+) activity
GO:0008911 lactaldehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0050569 glycolaldehyde dehydrogenase (NAD+) activity
Biological Process
GO:0009450 gamma-aminobutyric acid catabolic process
GO:0019301 rhamnose catabolic process
GO:0019317 fucose catabolic process
GO:0042355 L-fucose catabolic process
Cellular Component
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2opx, PDBe:2opx, PDBj:2opx
PDBsum2opx
PubMed
UniProtP25553|ALDA_ECOLI Lactaldehyde dehydrogenase (Gene Name=aldA)

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