Structure of PDB 7tjp Chain B Binding Site BS01

Receptor Information
>7tjp Chain B (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 IDI6M
InChIInChI=1S/C25H30ClFN6O3/c26-20-6-4-17(10-21(20)27)31-23(35)24(36)32-22-16(11-30-25(28)29)9-15-8-14(3-5-19(15)22)12-33-7-1-2-18(33)13-34/h3-6,8,10,16,18,22,34H,1-2,7,9,11-13H2,(H,31,35)(H,32,36)(H4,28,29,30)/t16-,18-,22-/m1/s1
InChIKeyPDHLMXYSEXYAHU-RADWXHQJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)NC[C@H]1Cc2cc(CN3CCC[C@@H]3CO)ccc2[C@@H]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4
CACTVS 3.385NC(=N)NC[CH]1Cc2cc(CN3CCC[CH]3CO)ccc2[CH]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4
OpenEye OEToolkits 2.0.7c1cc2c(cc1CN3CCCC3CO)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)CN4CCC[C@@H]4CO
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCCC1CO
FormulaC25 H30 Cl F N6 O3
NameN~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
ChEMBLCHEMBL5315991
DrugBank
ZINC
PDB chain7tjp Chain B Residue 509 [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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PDB7tjp Structural and Functional Characterization of Indane-Core CD4-Mimetic Compounds Substituted with Heterocyclic Amines
Resolution2.77 Å
Binding residue
(original residue number in PDB)		V255 T257 E370 S375 F376 F382 N425 M426 W427 G431 G472 G473 M475
Binding residue
(residue number reindexed from 1)		V134 T136 E224 S229 F230 F236 N276 M277 W278 G282 G317 G318 M320
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:7tjp, PDBe:7tjp, PDBj:7tjp
PDBsum7tjp
PubMed
UniProtA0A8A0W465

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