Structure of PDB 4rxc Chain B Binding Site BS01

Receptor Information
>4rxc Chain B (length=352) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSV
TRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCR
FNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPDFAEFTLSNYKRIVKYKT
AYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFTP
PERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVATV
RRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLWGKTY
KR
Ligand information
Ligand IDHRX
InChIInChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyILROXFQHACCDLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
ACDLabs 12.01O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
CACTVS 3.385OC(CCc1cccnc1)([P](O)(O)=O)[P](O)(O)=O
FormulaC8 H13 N O7 P2
Name[1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)
ChEMBLCHEMBL293522
DrugBank
ZINC
PDB chain4rxc 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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PDB4rxc Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		D103 R112 Q172 Y216
Binding residue
(residue number reindexed from 1)		D93 R102 Q162 Y203
Annotation score1
Binding affinityMOAD: ic50~33uM
PDBbind-CN: -logKd/Ki=4.48,IC50~33uM
Enzymatic activity
Catalytic site (original residue number in PDB) K47 H98 D103 D107 R112 D175 K212 F251 D255 D256
Catalytic site (residue number reindexed from 1) K47 H88 D93 D97 R102 D165 K199 F238 D242 D243
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004161 dimethylallyltranstransferase activity
GO:0004337 geranyltranstransferase activity
GO:0004659 prenyltransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0045337 farnesyl diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4rxc, PDBe:4rxc, PDBj:4rxc
PDBsum4rxc
PubMed25815158
UniProtQ86C09

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