Structure of PDB 1rcq Chain A Binding Site BS02

Receptor Information
>1rcq Chain A (length=357) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRPARALIDLQALRHNYRLAREATGARALAVIKADAYGHGAVRCAEALAA
EADGFAVACIEEGLELREAGIRQPILLLEGFFEASELELIVAHDFWCVVH
CAWQLEAIERASLARPLNVWLKMDSGMHRVGFFPEDFRAAHERLRASGKV
AKIVMMSHFSRADELDCPRTEEQLAAFSAASQGLEGEISLRNSPAVLGWP
KVPSDWVRPGILLYGATPFERAHPLADRLRPVMTLESKVISVRDLPAGEP
VGYGARYSTERRQRIGVVAMGYADGYPRHAADGTLVFIDGKPGRLVGRVS
MDMLTVDLTDHPQAGLGSRVELWGPNVPVGALAAQFGSIPYQLLCNLKRV
PRVYSGA
Ligand information
Ligand IDDLY
InChIInChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1
InChIKeyKDXKERNSBIXSRK-RXMQYKEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCCC[C@@H](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCCCN
CACTVS 3.341NCCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0C(CCN)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0C(CCN)C[C@H](C(=O)O)N
FormulaC6 H14 N2 O2
NameD-LYSINE
ChEMBLCHEMBL319497
DrugBankDB03252
ZINCZINC000001532731
PDB chain1rcq Chain A Residue 359 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rcq Crystal structure at 1.45 A resolution of alanine racemase from a pathogenic bacterium, Pseudomonas aeruginosa, contains both internal and external aldimine forms.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K33 R129 Y341
Binding residue
(residue number reindexed from 1)		K33 R129 Y341
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K33 R129 H158 R208 Y253 S300 D302
Catalytic site (residue number reindexed from 1) K33 R129 H158 R208 Y253 S300 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
Biological Process
GO:0006522 alanine metabolic process
GO:0030632 D-alanine biosynthetic 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:1rcq, PDBe:1rcq, PDBj:1rcq
PDBsum1rcq
PubMed14674749
UniProtQ9HTQ2|ALR2_PSEAE Alanine racemase, catabolic (Gene Name=dadX)

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