Structure of PDB 4dkp Chain A Binding Site BS01

Receptor Information
>4dkp Chain A (length=339) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENF
NMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIH
YCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLA
EEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKW
NKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQ
LFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGIL
LTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE
Ligand information
Ligand ID0LL
InChIInChI=1S/C17H15ClFN3O2/c18-12-6-5-10(8-13(12)19)21-16(23)17(24)22-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15H,7,20H2,(H,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKeySCJMJOCYIDGAMT-GJZGRUSLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N
CACTVS 3.370N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)N
CACTVS 3.370N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)N
FormulaC17 H15 Cl F N3 O2
NameN-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
ChEMBLCHEMBL2171088
DrugBank
ZINCZINC000095553306
PDB chain4dkp Chain A Residue 513 [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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PDB4dkp Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors.
Resolution1.7978 Å
Binding residue
(original residue number in PDB)		S256 T257 E370 S375 F376 F382 I424 N425 W427
Binding residue
(residue number reindexed from 1)		S140 T141 E231 S236 F237 F243 I271 N272 W274
Annotation score1
Binding affinityMOAD: Kd=1.9uM
PDBbind-CN: -logKd/Ki=5.72,Kd=1.9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4dkp, PDBe:4dkp, PDBj:4dkp
PDBsum4dkp
PubMed22497421
UniProtQ0ED31

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