2024-05-25_00000355
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ligand
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9F41
Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with cholesterol bound;
X-ray diffraction 2.64Å
Protein #1
248 residues (90% resolved)
Raw Sequence ...
MNVLWIIALVGQLMRLVQGTATCAMYGNCGKKSVFGNELPCPVPRSFEPPVLSDETSKLLVEVCGEEWKEVRYACCTKDQVVALRDNLQKAQPLISSCPACLKNFNNLFCHFTCAADQGRFVNITKVEKSKEDKDIVAELDVFMNSSWASEFYDSCKNIKFSATNGYAMDLIGGGAKNYSQFLKFLGDAKPMLGGSPFQINYKYDLANEEKEWQEFNDEVYACDDAQYKCACSDCQESCPHLKPLVPR
Canonical Sequence ...
MNVLWIIALVGQLMRLVQGTATCAMYGNCGKKSVFGNELPCPVPRSFEPPVLSDETSKLLVEVCGEEWKEVRYACCTKDQVVALRDNLQKAQPLISSCPACLKNFNNLFCHFTCAADQGRFVNITKVEKSKEDKDIVAELDVFMNSSWASEFYDSCKNIKFSATNGYAMDLIGGGAKNYSQFLKFLGDAKPMLGGSPFQINYKYDLANEEKEWQEFNDEVYACDDAQYKCACSDCQESCPHLKPLVPR
Non polymer #2
CLR
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Non polymer #3
MPD
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
SMILES: C[C@@H](CC(C)(C)O)O
C[C@@H](CC(C)(C)O)O
Non polymer #4
PEG
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
SMILES: C(COCCO)O
C(COCCO)O
Non polymer #5
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
hetero-1-1-1-1-mer
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Biounit #2
hetero-1-1-1-1-mer
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Biounit #3
hetero-1-1-1-1-mer
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Biounit #4
hetero-1-1-1-1-mer
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Model
Reference
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