Structure of PDB 2rjh Chain D Binding Site BS02

Receptor Information
>2rjh Chain D (length=357) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AATVVINRRALRHNLQRLRELAPASKMVAVVKANAYGHGLLETARTLPDA
DAFGVARLEEALRLRAGGITKPVLLLEGFFDARDLPTISAQHFHTAVHNE
EQLAALEEASLDEPVTVWMKLDTGMHRLGVRPEQAEAFYHRLTQCKNVRQ
PVNIVSHFARADEPKCGATEKQLAIFNTFCEGKPGQRSIAASGGILLWPQ
SHFDWVRPGIILYGVSPLEDRSTGADFGCQPVMSLTSSLIAVREHKAGEP
VGYGGTWVSERDTRLGVVAMGYGDGYPRAAPSGTPVLVNGREVPIVGRVA
MDMICVDLGPQAQDKAGDPVILWGEGLPVERIAEMTKVSAYELITRLTSR
VAMKYVD
Ligand information
Ligand IDDCS
InChIInChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1
InChIKeyNNRZSZJOQKAGTO-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2CONC2=O)c1O
ACDLabs 10.04O=C2NOCC2NCc1c(cnc(c1O)C)COP(=O)(O)O
FormulaC11 H16 N3 O7 P
NameD-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE;
D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
ChEMBL
DrugBankDB02038
ZINCZINC000002043174
PDB chain2rjh Chain D Residue 360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2rjh Residues Asp164 and Glu165 at the substrate entryway function potently in substrate orientation of alanine racemase from E. coli: Enzymatic characterization with crystal structure analysis
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K34 Y38 R129 H159 A193 S194 R209 G211 I212 Y343
Binding residue
(residue number reindexed from 1)		K32 Y36 R127 H157 A191 S192 R207 G209 I210 Y341
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K34 R129 H159 R209 Y255 A302 D304
Catalytic site (residue number reindexed from 1) K32 R127 H157 R207 Y253 A300 D302
Enzyme Commision number 5.1.1.1: alanine racemase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008784 alanine racemase activity
GO:0016853 isomerase activity
GO:0030170 pyridoxal phosphate binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006522 alanine metabolic process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0030632 D-alanine biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2rjh, PDBe:2rjh, PDBj:2rjh
PDBsum2rjh
PubMed18434499
UniProtP0A6B4|ALR1_ECOLI Alanine racemase, biosynthetic (Gene Name=alr)

[Back to BioLiP]