Structure of PDB 4nwx Chain A Binding Site BS01

Receptor Information
>4nwx Chain A (length=503) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKPTALIILDGFANRESEHGNAVKLANKPNFDRYYNKYPTTQIEASGLDV
GLPEGQMGNSEVGHMNIGAGRIVYQSLTRINKSIEDGDFFENDVLNNAIA
HVNSHDSALHIFGLLSDGGVHSHYKHLFALLELAKKQGVEKVYVHAFLDG
RDVDQKSALKYIEETEAKFNELGIGQFASVSGRYYAMDRDKRWEREEKAY
NAIRNFDAPTYATAKEGVEASYNEGLTDEFVVPFIVENQNDGVNDGDAVI
FYNFRPDRAAQLSEIFANRAFEGFKVEQVKDLFYATFTKYNDNIDAAIVF
EKVDLNNTIGEIAQNNNLTQLRIAETEKYPHVTYFMSGGRNEEFKGERRR
LIDSPKVATYDLKPEMSAYEVKDALLEELNKGDLDLIILNFANPDMVGHS
GMLEPTIKAIEAVDECLGEVVDKILDMDGYAIITADHGNSDQVLTDDDQP
MTTHTTNPVPVIVTKEGVTLRETGRLGDLAPTLLDLLNVEQPEDMTGESL
IKH
Ligand information
Ligand ID2PG
InChIInChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
InChIKeyGXIURPTVHJPJLF-UWTATZPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(=O)O)OP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OC(C(=O)O)CO
OpenEye OEToolkits 1.5.0C([C@H](C(=O)O)OP(=O)(O)O)O
CACTVS 3.341OC[C@@H](O[P](O)(O)=O)C(O)=O
CACTVS 3.341OC[CH](O[P](O)(O)=O)C(O)=O
FormulaC3 H7 O7 P
Name2-PHOSPHOGLYCERIC ACID
ChEMBL
DrugBankDB01709
ZINCZINC000003869232
PDB chain4nwx Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nwx Complete catalytic cycle of cofactor-independent phosphoglycerate mutase involves a spring-loaded mechanism
Resolution2.01 Å
Binding residue
(original residue number in PDB)		H123 D154 R185 R191 R257 R260
Binding residue
(residue number reindexed from 1)		H121 D152 R183 R189 R255 R258
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D12 S62 D154 R257 K330 D397 H401 D438 H439 H456
Catalytic site (residue number reindexed from 1) D10 S60 D152 R255 K328 D395 H399 D436 H437 H454
Enzyme Commision number 5.4.2.12: phosphoglycerate mutase (2,3-diphosphoglycerate-independent).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004619 phosphoglycerate mutase activity
GO:0016853 isomerase activity
GO:0030145 manganese ion binding
GO:0046537 2,3-bisphosphoglycerate-independent phosphoglycerate mutase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006007 glucose catabolic process
GO:0006096 glycolytic process
Cellular Component
GO:0005737 cytoplasm
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:4nwx, PDBe:4nwx, PDBj:4nwx
PDBsum4nwx
PubMed25611430
UniProtQ2G029

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