Structure of PDB 4rz8 Chain D Binding Site BS01

Receptor Information

>4rz8 Chain D (length=339) Species: 11676 (Human immunodeficiency virus 1)

VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENF
NMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIH
YCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLA
EEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKW
NKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQ
LFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGIL
LTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE

Ligand information

• Ligand ID: 3ZM
• InChI: InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)/t17-,20+/m1/s1
• InChIKey: FITIBROTOQOZHT-XLIONFOSSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1c(sc(n1)[C@H]([C@H]2CCCCN2)NC(=O)c3ccc([nH]3)c4ccc(cc4)Cl)CO
  CACTVS 3.385: Cc1nc(sc1CO)[C@@H](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[C@H]4CCCCN4
  OpenEye OEToolkits 1.7.6: Cc1c(sc(n1)C(C2CCCCN2)NC(=O)c3ccc([nH]3)c4ccc(cc4)Cl)CO
  CACTVS 3.385: Cc1nc(sc1CO)[CH](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[CH]4CCCCN4
  ACDLabs 12.01: O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)c4ccc(c3ccc(Cl)cc3)n4
• Formula: C22 H25 Cl N4 O2 S
• Name: 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide
• ZINC: ZINC000148512779
• PDB chain: 4rz8 Chain D Residue 512

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4rz8 Structure-Based Design of a Small Molecule CD4-Antagonist with Broad Spectrum Anti-HIV-1 Activity.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): E370 S375 F376 F382 N425 M426 W427 Q428 G429
• Binding residue (residue number reindexed from 1): E231 S236 F237 F243 N272 M273 W274 Q275 G276
• Annotation score: 1
• Binding affinity: MOAD: ic50~270nM

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

• PDB: RCSB:4rz8, PDBe:4rz8, PDBj:4rz8
• PDBsum: 4rz8
• PubMed: 26301736
• UniProt: A0A0M3KKW9