Structure of PDB 1r6n Chain A Binding Site BS01

Receptor Information
>1r6n Chain A (length=196) Species: 10580 (human papillomavirus 11) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEAIAKRLDACQDQLLELYEENSIDIHKHIMHWKCIRLESVLLHKAKQMG
LSHIGLQVVPPLTVSETKGHNAIEMQMHLESLAKTQYGVEPWTLQDTSYE
MWLTPPKRCFKKQGNTVEVKFDGCEDNVMEYVVWTHIYLQDNDSWVKVTS
SVDAKGIYYTCGQFKTYYVNFNKEAQKYGSTNHWEVCYGSTVICSP
Ligand information
Ligand ID434
InChIInChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1
InChIKeyKNRVCCXHLSHTFW-HGPRPZRGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ccc2C(=O)[C]3(O[CH]([CH]([CH]3C(O)=O)C(=O)Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6)C(=O)c2c1
ACDLabs 10.04Clc1ccc(cc1Cl)C6OC3(C(=O)c2ccc(cc2C3=O)C)C(C(=O)O)C6C(=O)Nc5ccc(c4nnsc4)cc5
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)C(=O)[C@]3(C2=O)[C@@H]([C@@H]([C@@H](O3)c4ccc(c(c4)Cl)Cl)C(=O)Nc5ccc(cc5)c6csnn6)C(=O)O
CACTVS 3.341Cc1ccc2C(=O)[C@@]3(O[C@H]([C@H]([C@H]3C(O)=O)C(=O)Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6)C(=O)c2c1
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)C(=O)C3(C2=O)C(C(C(O3)c4ccc(c(c4)Cl)Cl)C(=O)Nc5ccc(cc5)c6csnn6)C(=O)O
FormulaC29 H19 Cl2 N3 O6 S
NameSPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AMINO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN-2,2'-5-METHYL-INDAN-1,3-DIONE];
BILH 434
ChEMBL
DrugBankDB04330
ZINCZINC000058660884
PDB chain1r6n Chain A Residue 1111 [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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PDB1r6n Crystal Structure of the E2 Transactivation Domain of Human Papillomavirus Type 11 Bound to a Protein Interaction Inhibitor
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H32 W33 L94 Q95 S98 Y99 E100
Binding residue
(residue number reindexed from 1)		H32 W33 L94 Q95 S98 Y99 E100
Annotation score1
Binding affinityMOAD: Kd=40nM
PDBbind-CN: -logKd/Ki=7.40,Kd=40nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006275 regulation of DNA replication
GO:0006355 regulation of DNA-templated transcription
GO:0016032 viral process

View graph for
Biological Process
External links
PDB RCSB:1r6n, PDBe:1r6n, PDBj:1r6n
PDBsum1r6n
PubMed14634007
UniProtP04015|VE2_HPV11 Regulatory protein E2 (Gene Name=E2)

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