Structure of PDB 4y2w Chain B Binding Site BS01

Receptor Information
>4y2w Chain B (length=388) Species: 273068 (Caldanaerobacter subterraneus subsp. tengcongensis MB4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKFDGVRPTRVEVYLDAITHNFREIKKIVGKNVKIMAVIKGDAYGHGASY
VAKFLEKEGVDYFGVATTEEALELREKGIKTPILIFGYTPPTQLRQIVKH
DLTQTVYDIKYAKELEKESLKQNKRAKVHIKIDTGLGRIGYIDFDLAQKE
ILEMANMRGLILEGIYSHFAAASEDDRDYCKEQFDKFMNLISSLEKKRLK
IPLKHIANAAAILNLNYSHLDMVRPGIILFGAYPSKRVERKVELRETLRF
TTRVVHLKDVPAGFFIGYGKSFVTKRKSVIATIPVGYADGLDRRLSNNYK
LLLKGKYVPIVGRVCMDQCMIDVTDVEGVEIGDEVVIIGTQNNETVSVES
MADKIETIPQEVFSRISRRVPRVYFYDGIKIGEVNYLK
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain4y2w Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y2w Crystal Structure of a Thermostable Alanine Racemase from Thermoanaerobacter tengcongensis MB4 Reveals the Role of Gln360 in Substrate Selection
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A209 G226 I227
Binding residue
(residue number reindexed from 1)		A209 G226 I227
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K40 R138 H168 R224 Y268 C315 D317
Catalytic site (residue number reindexed from 1) K40 R138 H168 R224 Y268 C315 D317
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:4y2w, PDBe:4y2w, PDBj:4y2w
PDBsum4y2w
PubMed26218070
UniProtQ8RAK6|ALR1_CALS4 Alanine racemase 1 (Gene Name=alr1)

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