2025-03-29_00000300
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ligand
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9BXB
CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH DL-III-14;
X-ray diffraction 2.50Å
Protein #1
355 residues (95% resolved)
Raw Sequence ...
VPVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGDMRDNWRSELYKYKVVQIE
Canonical Sequence ...
VPVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGDMRDNWRSELYKYKVVQIE
Non polymer #2
A1AS5
InChI=1S/C15H19ClFN5O2/c16-11-4-3-10(6-12(11)17)21-14(24)9-2-1-5-22(8-9)13(23)7-20-15(18)19/h3-4,6,9H,1-2,5,7-8H2,(H,21,24)(H4,18,19,20)/t9-/m0/s1
InChI=1S/C15H19ClFN5O2/c16-11-4-3-10(6-12(11)17)21-14(24)9-2-1-5-22(8-9)13(23)7-20-15(18)19/h3-4,6,9H,1-2,5,7-8H2,(H,21,24)(H4,18,19,20)/t9-/m0/s1
SMILES: [H]/N=C(/N)NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
[H]/N=C(/N)NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
Non polymer #3
EPE
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
SMILES: C1CN(CCN1CCO)CCS(=O)(=O)O
C1CN(CCN1CCO)CCS(=O)(=O)O
Non polymer #4
NAG
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
Biounit #1
monomer
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Model
Reference
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