Structure of PDB 4ywj Chain A Binding Site BS01

Receptor Information
>4ywj Chain A (length=268) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRRIAVVGAAGRMGKNLIEAVQQTGGAAGLTAAVDRPDSTLVGADAGELA
GLGRIGVPLSGDLGKVCEEFDVLIDFTHPSVTLKNIEQCRKARRAMVIGT
TGFSADEKLLLAEAAKDIPIVFAANFSVGVNLCLKLLDTAARVLGDEVDI
EIIEAHHRHKVDAPSGTALRMGEVVAQALGRDLQEVAVYGREGQTGARAR
ETIGFATVRAGDVVGDHTVLFAAEGERVEITHKASSRMTFARGAVRAALW
LEGKENGLYDMQDVLGLR
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 chain4ywj Chain A Residue 300 [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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PDB4ywj Crystal structure of 4-hydroxy-tetrahydrodipicolinate reductase (HTPA reductase) from Pseudomonas aeruginosa
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G11 R12 M13 D35 R36 F76 T77 V81 G99 T101 A124 N125 F126 R237 F240
Binding residue
(residue number reindexed from 1)		G11 R12 M13 D35 R36 F76 T77 V81 G99 T101 A124 N125 F126 R237 F240
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H156 K160
Catalytic site (residue number reindexed from 1) H156 K160
Enzyme Commision number 1.17.1.8: 4-hydroxy-tetrahydrodipicolinate reductase.
Gene Ontology
Molecular Function
GO:0008839 4-hydroxy-tetrahydrodipicolinate reductase
GO:0016491 oxidoreductase activity
GO:0016726 oxidoreductase activity, acting on CH or CH2 groups, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0009085 lysine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0019877 diaminopimelate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
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:4ywj, PDBe:4ywj, PDBj:4ywj
PDBsum4ywj
PubMed
UniProtP38103|DAPB_PSEAE 4-hydroxy-tetrahydrodipicolinate reductase (Gene Name=dapB)

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