Structure of PDB 2m3z Chain A Binding Site BS04

Receptor Information
>2m3z Chain A (length=55) Species: 11698 (Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQKGNFRNQRKTVKCFNCGKEGHIAKNCRAPRKKGCWKCGKEGHQMKDCT
ERQAN
Ligand information
Ligand ID1HF
InChIInChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-
InChIKeyDBUSJFAIUHYMER-SDQBBNPISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(oc1)C=C2C(=O)NC(=NN=C3c4cc(ccc4NC3=O)S(=O)(=O)O)S2
CACTVS 3.370O[S](=O)(=O)c1ccc2NC(=O)C(=NN=C3NC(=O)C(S3)=Cc4occc4)c2c1
CACTVS 3.370O[S](=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S\3)=C/c4occc4)/c2c1
ACDLabs 12.01O=S(=O)(O)c4ccc3c(C(=N\N=C1/S/C(C(=O)N1)=C\c2occc2)/C(=O)N3)c4
OpenEye OEToolkits 1.7.6c1cc(oc1)/C=C\2/C(=O)N/C(=N/N=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/S2
FormulaC16 H10 N4 O6 S2
Name(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
ChEMBL
DrugBank
ZINCZINC000094815666
PDB chain2m3z Chain A Residue 104 [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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PDB2m3z Discovery and Structural Characterization of a New Inhibitor Series of HIV-1 Nucleocapsid Function: NMR Solution Structure Determination of a Ternary Complex Involving a 2:1 Inhibitor/NC Stoichiometry.
ResolutionN/A
Binding residue
(original residue number in PDB)		R32 K33 G35 C36 W37 Q45 M46 K47
Binding residue
(residue number reindexed from 1)		R32 K33 G35 C36 W37 Q45 M46 K47
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.57,Kd=0.27uM
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:2m3z, PDBe:2m3z, PDBj:2m3z
PDBsum2m3z
PubMed23485336
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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