Structure of PDB 1gis Chain A Binding Site BS01

Receptor Information
>1gis Chain A (length=248) Species: 3677 (Trichosanthes kirilowii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVSFRLSGATSSSYGVFISNLRKALPNERKLYDIPLLRSSLPGSQRYAL
IHLTNYADETISVAIDVTNVYIMGYRAGDTSYFFNQASATEAAKYVFKDA
MRKVTLPYSGNYERLQTAAGKIRENIPLGLPALDSAITTLFYYNANSAAS
ALMVLIQSTSEAARYKFIEQQIGKRVDKTFLPSLAIISLENSWSALSKQI
QIASTNNGQFESPVVLINAQNQRVTITNVDAGVVTSNIALLLNRNNMA
Ligand information
Ligand IDDA
InChIInChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyKHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H14 N5 O6 P
Name2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL1206239
DrugBank
ZINCZINC000001713574
PDB chain1gis Chain A Residue 438 [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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PDB1gis Substrate binding and catalysis in trichosanthin occur in different sites as revealed by the complex structures of several E85 mutants.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y71 I72 Q86 G110 N111 Y112
Binding residue
(residue number reindexed from 1)		Y71 I72 Q86 G110 N111 Y112
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I72 E161 R164
Catalytic site (residue number reindexed from 1) I72 E161 R164
Enzyme Commision number 3.2.2.22: rRNA N-glycosylase.
Gene Ontology
Molecular Function
GO:0030598 rRNA N-glycosylase activity
Biological Process
GO:0017148 negative regulation of translation

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Molecular Function
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Biological Process
External links
PDB RCSB:1gis, PDBe:1gis, PDBj:1gis
PDBsum1gis
PubMed12874371
UniProtP09989|RIPT_TRIKI Ribosome-inactivating protein alpha-trichosanthin

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