Structure of PDB 7tjo Chain A Binding Site BS01

Receptor Information
>7tjo Chain A (length=335) Species: 587638 (HIV-1 06TG.HT008) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKN
DMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPA
GFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEII
IRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKV
GEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYR
NGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNI
TGLLLLRDDTETFRPGGGDMRDNWRSELYKYKVVE
Ligand information
Ligand IDI6Q
InChIInChI=1S/C24H29ClFN7O2/c25-19-4-2-17(9-20(19)26)31-22(34)23(35)32-21-15(10-30-24(28)29)8-14-7-13(1-3-18(14)21)11-33-6-5-16(27)12-33/h1-4,7,9,15-16,21H,5-6,8,10-12,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t15-,16-,21-/m1/s1
InChIKeyUJGBLAVDKVSVBC-WHSLLNHNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1CN3CCC(C3)N)CC(C2NC(=O)C(=O)Nc4ccc(c(c4)F)Cl)CNC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NC[C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN4CC[C@H](C4)N
CACTVS 3.385N[C@@H]1CCN(C1)Cc2ccc3[C@H](NC(=O)C(=O)Nc4ccc(Cl)c(F)c4)[C@@H](CNC(N)=N)Cc3c2
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCC(N)C1
CACTVS 3.385N[CH]1CCN(C1)Cc2ccc3[CH](NC(=O)C(=O)Nc4ccc(Cl)c(F)c4)[CH](CNC(N)=N)Cc3c2
FormulaC24 H29 Cl F N7 O2
NameN~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
ChEMBLCHEMBL5315445
DrugBank
ZINC
PDB chain7tjo Chain A Residue 501 [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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PDB7tjo Structural and Functional Characterization of Indane-Core CD4-Mimetic Compounds Substituted with Heterocyclic Amines
Resolution3.07 Å
Binding residue
(original residue number in PDB)		V255 E370 S375 F376 F382 I424 N425 M426 W427 V430 G431 G473 M475
Binding residue
(residue number reindexed from 1)		V134 E224 S229 F230 F236 I275 N276 M277 W278 V281 G282 G318 M320
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:7tjo, PDBe:7tjo, PDBj:7tjo
PDBsum7tjo
PubMed
UniProtA0A8A0W465

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