Structure of PDB 4ydf Chain B Binding Site BS01

Receptor Information
>4ydf Chain B (length=116) Species: 11908 (Human T-cell leukemia virus type I) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVIPLDPARRPVIKAQVDTQTSHPKTIEALLDTGADMTVIPIALFSSNTP
LKNTSVLGAGGQTQDHFKLTSLPVLIRLPFRTTPIVLTSCLVDTKNNWAI
IGRDALQQCQGVLYLP
Ligand information
Ligand ID4B1
InChIInChI=1S/C30H29N5O8S2/c36-34(37)25-14-16-27(17-15-25)44(40,41)32(21-23-8-3-1-4-9-23)29-19-31-20-30(29)33(22-24-10-5-2-6-11-24)45(42,43)28-13-7-12-26(18-28)35(38)39/h1-18,29-31H,19-22H2/t29-,30-/m0/s1
InChIKeyUIVYXDOCCSVDSG-KYJUHHDHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-])S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]
CACTVS 3.385[O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O
ACDLabs 12.01O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc([N+]([O-])=O)cc2)CNC3)Cc4ccccc4)c5cc([N+]([O-])=O)ccc5
CACTVS 3.385[O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-])S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]
FormulaC30 H29 N5 O8 S2
NameN-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000263621092
PDB chain4ydf Chain A Residue 201 [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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PDB4ydf Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
Resolution2.804 Å
Binding residue
(original residue number in PDB)		D32 M37 L57 G58 A59 W98
Binding residue
(residue number reindexed from 1)		D32 M37 L57 G58 A59 W98
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.10,Ki=7.9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
GO:0008233 peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4ydf, PDBe:4ydf, PDBj:4ydf
PDBsum4ydf
PubMed26000468
UniProtQ82134

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