Structure of PDB 1br5 Chain A Binding Site BS01

Receptor Information
>1br5 Chain A (length=267) Species: 3988 (Ricinus communis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVG
LPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQED
AEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISA
LYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAP
DPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIP
IIALMVYRCAPPPSSQF
Ligand information
Ligand IDNEO
InChIInChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1
InChIKeyBMQYVXCPAOLZOK-INEUFUBQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)[C@H]([C@@H](CO)O)O
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O
CACTVS 3.341NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO
CACTVS 3.341NC1=Nc2ncc(nc2C(=O)N1)[C@@H](O)[C@H](O)CO
ACDLabs 10.04O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO
FormulaC9 H11 N5 O4
NameNEOPTERIN
ChEMBL
DrugBankDB02385
ZINCZINC000018169010
PDB chain1br5 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1br5 Structure-based identification of a ricin inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y80 V81 G121 Y123 I172 E177 R180
Binding residue
(residue number reindexed from 1)		Y80 V81 G121 Y123 I172 E177 R180
Annotation score1
Binding affinityMOAD: Ki>2mM
PDBbind-CN: -logKd/Ki=2.70,Ki>2mM
Enzymatic activity
Catalytic site (original residue number in PDB) V81 E177 R180
Catalytic site (residue number reindexed from 1) V81 E177 R180
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:1br5, PDBe:1br5, PDBj:1br5
PDBsum1br5
PubMed9086280
UniProtP02879|RICI_RICCO Ricin

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