Structure of PDB 4dvv Chain A Binding Site BS01

Receptor Information
>4dvv Chain A (length=339) Species: 11676 (Human immunodeficiency virus 1) [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 ID0M1
InChIInChI=1S/C15H19ClFN3O4/c1-15(2)23-11(6-18)12(24-15)7-19-13(21)14(22)20-8-3-4-9(16)10(17)5-8/h3-5,11-12H,6-7,18H2,1-2H3,(H,19,21)(H,20,22)/t11-,12-/m0/s1
InChIKeyKUDYRECLZBUMDK-RYUDHWBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(O[C@H]([C@@H](O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NCC2OC(OC2CN)(C)C
CACTVS 3.370CC1(C)O[CH](CN)[CH](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
CACTVS 3.370CC1(C)O[C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
OpenEye OEToolkits 1.7.6CC1(OC(C(O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C
FormulaC15 H19 Cl F N3 O4
NameN-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
ChEMBLCHEMBL1645270
DrugBank
ZINCZINC000066263524
PDB chain4dvv 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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PDB4dvv Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		V255 S256 T257 E370 S375 F376 F382 N425 W427 G472 G473
Binding residue
(residue number reindexed from 1)		V139 S140 T141 E231 S236 F237 F243 N272 W274 G319 G320
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4dvv, PDBe:4dvv, PDBj:4dvv
PDBsum4dvv
PubMed24489681
UniProtA0A0M3KKW9

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