Structure of PDB 5faj Chain D Binding Site BS01

Receptor Information
>5faj Chain D (length=382) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADAVLRARAEIDLAALRANVRALRERAPGAALMAVVKADAYGHGAIPCAR
AAVAAGATWLGTATPQEALALRAAEPGLPDDVRIMCWLWTPGGPWREAVE
ARLDVSVSAMWAMEEVTGAARAAGVPARVQLKADTGLGRGGCQPGADWER
LVGAALRAEEEGLLRVTGLWSHFACADEPGHPSIAAQLTRFREMTAYAEQ
RGLRPEVRHIANSPATLTLPDAHFDLVRPGIAMYGVSPSPEIGTPADFGL
RPVMTLAASLALVKQVPGGHGVSYGHHYTTPGETTLGLVPLGYADGIPRH
ASSSGPVLVDGKWRTVAGRIAMDQFVVDLGGDRPEPGAEAVLFGPGDRGE
PTAEDWAQAAGTIAYEIVTRIGSRVPRVYVNE
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 chain5faj Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5faj Structural and functional characterization of the alanine racemase from Streptomyces coelicolor A3(2).
Resolution1.64 Å
Binding residue
(original residue number in PDB)		Y283 Y302 A330 M331
Binding residue
(residue number reindexed from 1)		Y274 Y293 A321 M322
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I20 K46 A47 R148 H181 R237 Y283 A330 D332
Catalytic site (residue number reindexed from 1) I11 K37 A38 R139 H172 R228 Y274 A321 D323
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:0009252 peptidoglycan biosynthetic 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:5faj, PDBe:5faj, PDBj:5faj
PDBsum5faj
PubMed28042035
UniProtO86786|ALR_STRCO Alanine racemase (Gene Name=alr)

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