Structure of PDB 4bi6 Chain A Binding Site BS01

Receptor Information
>4bi6 Chain A (length=255) Species: 5741 (Giardia intestinalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PARRPFIGGNFKCNGSLDFIKSHVAAIAAHKIPDSVDVVIAPSAVHLSTA
IAANTSKQLRIAAQNVYLEGNGAWTGETSVEMLQDMGLKHVIVGHSERRR
IMGETDEQSAKKAKRALEKGMTVIFCVGETLDERKANRTMEVNIAQLEAL
GKELGESKMLWKEVVIAYEPVWSIGTGVVATPEQAEEVHVGLRKWFVEKV
AAEGAQHIRIIYGGSANGSNNEKLGQCPNIDGFLVGGASLKPEFMTMIDI
LTKTR
Ligand information
Ligand IDPGA
InChIInChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
InChIKeyASCFNMCAHFUBCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(=O)O
FormulaC2 H5 O6 P
Name2-PHOSPHOGLYCOLIC ACID
ChEMBLCHEMBL47181
DrugBankDB02726
ZINCZINC000003869735
PDB chain4bi6 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bi6 Structural and Functional Perturbation of Giardia Lamblia Triosephosphate Isomerase by Modification of a Non-Catalytic, Non-Conserved Region.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K13 H96 E170 I175 G176 G215 S216 L235 G237 G238
Binding residue
(residue number reindexed from 1)		K12 H95 E169 I174 G175 G214 S215 L234 G236 G237
Annotation score2
Binding affinityMOAD: Kd=113.3uM
PDBbind-CN: -logKd/Ki=3.95,Kd=113.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) N11 K13 H96 E98 E170 G176 S216
Catalytic site (residue number reindexed from 1) N10 K12 H95 E97 E169 G175 S215
Enzyme Commision number 4.2.3.3: methylglyoxal synthase.
5.3.1.1: triose-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004807 triose-phosphate isomerase activity
GO:0008929 methylglyoxal synthase activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0019563 glycerol catabolic process
GO:0046166 glyceraldehyde-3-phosphate biosynthetic 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:4bi6, PDBe:4bi6, PDBj:4bi6
PDBsum4bi6
PubMed23894402
UniProtP36186|TPI1_GIAIN Triosephosphate isomerase

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