Structure of PDB 2imp Chain A Binding Site BS01

Receptor Information
>2imp Chain A (length=477) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDA
AERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAE
VEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPW
NFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVF
NLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLEL
GGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFV
NRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVA
FGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAIS
MANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGW
RKSGIGGADGKHGLHEYLQTQVVYLQS
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(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)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain2imp Chain A Residue 506 [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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PDB2imp Crystal Structure of Lactaldehyde Dehydrogenase from Escherichia coli and Inferences Regarding Substrate and Cofactor Specificity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I149 L150 P151 W152 K176 E179 F180 G209 G213 Q214 S230 A233 K236 R336
Binding residue
(residue number reindexed from 1)		I147 L148 P149 W150 K174 E177 F178 G207 G211 Q212 S228 A231 K234 R334
Annotation score4
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:2imp, PDBe:2imp, PDBj:2imp
PDBsum2imp
PubMed17173928
UniProtP25553|ALDA_ECOLI Lactaldehyde dehydrogenase (Gene Name=aldA)

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