Structure of PDB 1vft Chain B Binding Site BS02

Receptor Information
>1vft Chain B (length=380) Species: 1914 (Streptomyces lavendulae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTRVYAEIDLDAVRANVRALRARAPRSALMAVVKSNAYGHGAVPCARAAQ
EAGAAWLGTATPEEALELRAAGIQGRIMCWLWTPGGPWREAIETDIDVSV
SGMWALDEVRAAARAAGRTARIQLKADTGLGRNGCQPADWAELVGAAVAA
QAEGTVQVTGVWSHFACADEPGHPSIRLQLDAFRDMLAYAEKEGVDPEVR
HIANSPATLTLPETHFDLVRTGLAVYGVSPSPELGTPAQLGLRPAMTLRA
SLALVKTVPAGHGVSYGHHYVTESETHLALVPAGYADGIPRNASGRGPVL
VAGKIRRAAGRIAMDQFVVDLGEDLAEAGDEAVILGDAERGEPTAEDWAQ
AAHTIAYEIVTRIGGRVPRVYLGGLEHHHH
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 chain1vft Chain B Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vft Structural evidence that alanine racemase from a D-cycloserine-producing microorganism exhibits resistance to its own product.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K1038 Y1042 R1136 H1168 S1209 R1224 G1226 L1227 Y1361
Binding residue
(residue number reindexed from 1)		K34 Y38 R132 H164 S205 R220 G222 L223 Y357
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K1038 R1136 H1168 R1224 Y1270 A1317 D1319
Catalytic site (residue number reindexed from 1) K34 R132 H164 R220 Y266 A313 D315
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:1vft, PDBe:1vft, PDBj:1vft
PDBsum1vft
PubMed15302886
UniProtQ65YW7

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