2024-08-31_00000323
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ligand
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9CSI
A. baumannii MsbA Bound to Cerastecin Compound 5;
X-ray diffraction 2.80Å
Protein #1
598 residues (95% resolved)
Raw Sequence ...
MGHHHHHHHHHHSSGHIDDDDKHMNQDFKVYLRLISYLKPYWGVALLVLIGFGMNSATEVSVAKLIKFIIDAIQNASRADLDWFPLLIILLVFFRGLGLFMGGYYTAVISRSLVFSIRQEVYAKLLRLPAQYYLDNSSGHITAKIMYNVEQLTAASSESLKTIVRDGMITLGLLGYLFYTNWRLTICIMVFLPVIGILVRKASKRMRKLSMQVQDTMGDVNHVVQESINGNAVVKSFAGEESEQERFYKSSEENLKRGLKMVIVQNLNSPVVQVVMACAMALIVWLALRPQILGNTTAGEFVAYITAAGLLSKPVKNLTDVNEKLQRGLAAAHSVFELLDLPEEQNSGELKPQLQGAIRFDHVVLNYADGTQAIKDFSLDIRPGETVALVGRSGAGKTSLVNMLVRFQEVSSGQIYLDDLPIRDIELSSLRTQIAMVNQQVVLFNRTVRENIAYGQLHNASDEDVIAAAKAAYAHDFIMNLPNGYDTVLGAQGLNLSGGQRQRIAIARAILKNAPILILDEATSALDNESEHFIQQAFDEAMQDRTTIVIAHRLSTIENADRIVVMDRGQIVEQGTHQELLAKHGAYYQLHQRNFEDQ
Canonical Sequence ...
MGHHHHHHHHHHSSGHIDDDDKHMNQDFKVYLRLISYLKPYWGVALLVLIGFGMNSATEVSVAKLIKFIIDAIQNASRADLDWFPLLIILLVFFRGLGLFMGGYYTAVISRSLVFSIRQEVYAKLLRLPAQYYLDNSSGHITAKIMYNVEQLTAASSESLKTIVRDGMITLGLLGYLFYTNWRLTICIMVFLPVIGILVRKASKRMRKLSMQVQDTMGDVNHVVQESINGNAVVKSFAGEESEQERFYKSSEENLKRGLKMVIVQNLNSPVVQVVMACAMALIVWLALRPQILGNTTAGEFVAYITAAGLLSKPVKNLTDVNEKLQRGLAAAHSVFELLDLPEEQNSGELKPQLQGAIRFDHVVLNYADGTQAIKDFSLDIRPGETVALVGRSGAGKTSLVNMLVRFQEVSSGQIYLDDLPIRDIELSSLRTQIAMVNQQVVLFNRTVRENIAYGQLHNASDEDVIAAAKAAYAHDFIMNLPNGYDTVLGAQGLNLSGGQRQRIAIARAILKNAPILILDEATSALDNESEHFIQQAFDEAMQDRTTIVIAHRLSTIENADRIVVMDRGQIVEQGTHQELLAKHGAYYQLHQRNFEDQ
Non polymer #2
A1AZS
InChI=1S/C38H42N4O10S2/c1-3-5-7-25-9-15-29(16-10-25)53(49,50)41-33-19-13-27(23-31(33)37(45)46)39-35(43)21-22-36(44)40-28-14-20-34(32(24-28)38(47)48)42-54(51,52)30-17-11-26(12-18-30)8-6-4-2/h9-20,23-24,41-42H,3-8,21-22H2,1-2H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)
InChI=1S/C38H42N4O10S2/c1-3-5-7-25-9-15-29(16-10-25)53(49,50)41-33-19-13-27(23-31(33)37(45)46)39-35(43)21-22-36(44)40-28-14-20-34(32(24-28)38(47)48)42-54(51,52)30-17-11-26(12-18-30)8-6-4-2/h9-20,23-24,41-42H,3-8,21-22H2,1-2H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)
SMILES: CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCCC
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCCC
Non polymer #3
ANP
InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
Non polymer #4
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Non polymer #5
MVC
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-/t20-/m1/s1
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-/t20-/m1/s1
SMILES: CCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](CO)O
CCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](CO)O
Biounit #1
homo-dimer
Download coordinates
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Model
Reference
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