Structure of PDB 4whm Chain A Binding Site BS01

Receptor Information
>4whm Chain A (length=446) Species: 43366 (Clitoria ternatea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNKQHVAIFPFPFGSHLPPLLNLVLKLAHIAPNTSFSFIGTHSSNAFLF
TKRHIPNNIRVFTISDGIPEGHVPANNPIEKLDLFLSTGPDNLRKGIELA
VAETKQSVTCIIADAFVTSSLLVAQTLNVPWIAFWPNVSCSLSLYFNIDL
IRDKCSKDAKNATLDFLPGLSKLRVEDVPQDMLDVGEKETLFSRTLNSLG
VVLPQAKAVVVNFFAELDPPLFVKYMRSKLQSLLYVVPLPCPQLLLPEID
SNGCLSWLDSKSSRSVAYVCFGTVVSPPPQEVVAVAEALEESGFPFVWAL
KESLLSILPKGFVERTSTRGKVVSWVPQSHVLSHGSVGVFVTHCGANSVM
ESVSNGVPMICRPFFGDQGIAARVIQDIWEVGVIVEGKVFTKNGFVKSLN
LILVQEDGKKIRDNALKVKQIVQDAVGPHGQAAEDFNTLVEVISSS
Ligand information
Ligand IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain4whm Chain A Residue 1001 [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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PDB4whm Structural basis for acceptor-substrate recognition of UDP-glucose: anthocyanidin 3-O-glucosyltransferase from Clitoria ternatea
Resolution1.851 Å
Binding residue
(original residue number in PDB)		S16 G272 T273 W325 V326 Q328 H343 G345 N347 S348 E351
Binding residue
(residue number reindexed from 1)		S16 G272 T273 W325 V326 Q328 H343 G345 N347 S348 E351
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4whm, PDBe:4whm, PDBj:4whm
PDBsum4whm
PubMed25556637
UniProtA4F1R4

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