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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 ID

434

InChI

InChI=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

InChIKey

KNRVCCXHLSHTFW-HGPRPZRGSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1ccc2C(=O)[C]3(O[CH]([CH]([CH]3C(O)=O)C(=O)Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6)C(=O)c2c1
ACDLabs 10.04	Clc1ccc(cc1Cl)C6OC3(C(=O)c2ccc(cc2C3=O)C)C(C(=O)O)C6C(=O)Nc5ccc(c4nnsc4)cc5
OpenEye OEToolkits 1.5.0	Cc1ccc2c(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 3.341	Cc1ccc2C(=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 1.5.0	Cc1ccc2c(c1)C(=O)C3(C2=O)C(C(C(O3)c4ccc(c(c4)Cl)Cl)C(=O)Nc5ccc(cc5)c6csnn6)C(=O)O

Formula

C29 H19 Cl2 N3 O6 S

Name

SPIRO[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

PDB chain

1r6n Chain A Residue 1112 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1r6n Crystal Structure of the E2 Transactivation Domain of Human Papillomavirus Type 11 Bound to a Protein Interaction Inhibitor
Resolution	2.4 Å
Binding residue (original residue number in PDB)	W33 T63 V64 T67 K68 N71
Binding residue (residue number reindexed from 1)	W33 T63 V64 T67 K68 N71
Annotation score	1
Binding affinity	MOAD: Kd=40nM PDBbind-CN: -logKd/Ki=7.40,Kd=40nM

Enzyme Commision number

	Biological Process
GO:0006275	regulation of DNA replication
GO:0006355	regulation of DNA-templated transcription
GO:0016032	viral process

PDB	RCSB:1r6n, PDBe:1r6n, PDBj:1r6n
PDBsum	1r6n
PubMed	14634007
UniProt	P04015\|VE2_HPV11 Regulatory protein E2 (Gene Name=E2)

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Structure of PDB 1r6n Chain A Binding Site BS02