Structure of PDB 5qte Chain A Binding Site BS01

Receptor Information
>5qte Chain A (length=329) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSLSGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNS
PDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVG
QLYDVTSMFDSNDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALP
TVDMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLA
VTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAV
AEQVKELIEKLRLCSPGFAASVETLWGKT
Ligand information
Ligand IDPKD
InChIInChI=1S/C11H10ClNO3S/c12-8-3-1-7(2-4-8)10(14)13-6-17-5-9(13)11(15)16/h1-4,9H,5-6H2,(H,15,16)/t9-/m1/s1
InChIKeySUAAPVQQVPKSHG-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N2CSC[C@@H]2C(=O)O)Cl
CACTVS 3.385OC(=O)[CH]1CSCN1C(=O)c2ccc(Cl)cc2
ACDLabs 12.01C(C1CSCN1C(c2ccc(cc2)Cl)=O)(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N2CSCC2C(=O)O)Cl
CACTVS 3.385OC(=O)[C@H]1CSCN1C(=O)c2ccc(Cl)cc2
FormulaC11 H10 Cl N O3 S
Name(4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000005894238
PDB chain5qte Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5qte T. brucei FPPS in complex with CID 4563894
Resolution2.072 Å
Binding residue
(original residue number in PDB)		V257 F261 T262 Y317 Q323 Y326
Binding residue
(residue number reindexed from 1)		V224 F228 T229 Y284 Q290 Y293
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K47 H98 D103 D107 D175 K212 F251 D255 D256
Catalytic site (residue number reindexed from 1) K47 H89 D94 D98 D154 K179 F218 D222 D223
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5qte, PDBe:5qte, PDBj:5qte
PDBsum5qte
PubMed
UniProtQ86C09

[Back to BioLiP]