Structure of PDB 3mmt Chain A Binding Site BS01

Receptor Information
>3mmt Chain A (length=341) Species: 38323 (Bartonella henselae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMNERLEDIALTLVGAGKGILAADESTATIGKRFESIGVECTEDNRRAY
REMLFTAKEAMESAISGVILFDETLRQKASTGQMLTDLIRDAGAVPGIKV
DTGAKPLAAFPQETITEGLDGLRERLKDYYTLGARFAKWRAVIAIDAQTL
PTRGAISQNAQALARYAALCQEAGLVPIVEPEVLMDGPSRQHSITRCFEV
TKVVLHTVFKELFEARVLFEGMILKPNMVIDGKDARIASVEEVAEKTVHV
LKQTVPAAVPGIAFLSGGQTDEEATAHLSAMNALGALPWKLTFSYGRALQ
AAALKAWAGKNENIVVAQKAFCHRARMNHLAALGQWTKDQE
Ligand information
Ligand ID2FP
InChIInChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1
InChIKeyXPYBSIWDXQFNMH-PYWDMBMJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[C@H](CO[P](O)(O)=O)[C@H](O)[C@@H](O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O
ACDLabs 12.01O=P(OCC(O)C(O)C(O)C(=O)COP(=O)(O)O)(O)O
CACTVS 3.370O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0C([C@H]([C@@H]([C@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O
FormulaC6 H14 O12 P2
Name1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM)
ChEMBL
DrugBank
ZINCZINC000012502216
PDB chain3mmt Chain A Residue 350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3mmt Structure of fructose bisphosphate aldolase from Bartonella henselae bound to fructose 1,6-bisphosphate.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		A21 D23 S25 T28 K97 K136 E178 K223 S264 G265 G294 R295
Binding residue
(residue number reindexed from 1)		A23 D25 S27 T30 K99 K138 E180 K225 S266 G267 G296 R297
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D23 K136 E178 E180 K223 S292
Catalytic site (residue number reindexed from 1) D25 K138 E180 E182 K225 S294
Enzyme Commision number 4.1.2.13: fructose-bisphosphate aldolase.
Gene Ontology
Molecular Function
GO:0004332 fructose-bisphosphate aldolase activity
GO:0016829 lyase activity
Biological Process
GO:0006096 glycolytic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3mmt, PDBe:3mmt, PDBj:3mmt
PDBsum3mmt
PubMed21904049
UniProtQ8L207

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