2025-08-09_00000192|ligand|9CUS

BmrCD in the outward-facing conformation bound to Hoechsts; Electron microscopy 3.10Å

Protein #1 607 residues (95% resolved)

Raw Sequence ...

MGSSHHHHHHSSGLVPRGSHMLEFSVLKKLGWFFKAYWLRYTIAIVLLLAVNVIEMFPPKLLGNAIDDMKAGAFTAEGLLFYIGIFFVLTAAVYIMSYFWMHQLFGGANLMEKILRTKLMGHLLTMSPPFYEKNRTGDLMARGTNDLQAVSLTTGFGILTLVDSTMFMMTIFLTMGFLISWKLTFAAIIPLPVMAIAISLYGSKIHERFTEAQNAFGALNDRVLESVSGVRVIRAYVQETNDVRRFNEMTADVYQKNMKVAFIDSLFEPTVKLLVGASYLIGLGYGAFLVFRNELTLGELVSFNVYLGMMIWPMFAIGELINVMQRGNASLDRVNETLSYETDVTDPKQPADLKEPGDIVFSHVSFTYPSSTSDNLQDISFTVRKGQTVGIAGKTGSGKTTIIKQLLRQYPPGEGSITFSGVPIQQIPLDRLRGWIGYVPQDHLLFSRTVKENILYGKQDATDKEVQQAIAEAHFEKDLHMLPSGLETMVGEKGVALSGGQKQRISIARALMANPEILILDDSLSAVDAKTEAAIIKNIRENRKGKTTFILTHRLSAVEHADLILVMDGGVIAERGTHQELLANNGWYREQYERQQLFTAEEGGAGA

Canonical Sequence ...

Protein #2 681 residues (98% resolved)

Raw Sequence ...

MKIGKTLWRYALLYRKLLITAVLLLTVAVGAELTGPFIGKKMIDDHILGIEKTWYEAAEKDKNAVQFHGVSYVREDRLQEPVSKAKEAHIYQVGMAFYFVDQAVSFDGNRTVSDGKLTITNGDKSRAYAAEKLTKQELFQFYQPEIKGMVLLICLYGGLLVFSVFFQYGQHYLLQMSANRIIQKMRQDVFSHIQKMPIRYFDNLPAGKVVARITNDTEAIRDLYVTVLSTFVTSGIYMFGIFTALFLLDVKLAFVCLAIVPIIWLWSVIYRRYASYYNQKIRSINSDINAKMNESIQGMTIIQAFRHQKETMREFEELNESHFYFQNRMLNLNSLMSHNLVNVIRNLAFVCLIWHFGGASLNAAGIVSIGVLYAFVDYLNRLFQPITGIVNQFSKLELARVSAGRVFELLEEKNTEEAGEPAKERALGRVEFRDVSFAYQEGEEVLKHISFTAQKGETVALVGHTGSGKSSILNLLFRFYDAQKGDVLIDGKSIYNMSRQELRSHMGIVLQDPYLFSGTIGSNVSLDDERMTEEEIKNALRQVGAEPLLKKLPKGINEPVIEKGSTLSSGERQLISFARALAFDPAILILDEATAHIDTETEAVIQKALDVVKQGRTTFVIAHRLSTIRNADQILVLDKGEIVERGNHEELMALEGQYYQMYELQKGQKHSIALEHHHHHH

Canonical Sequence ...

Non polymer #3 AOV

InChI=1S/C10H15N5O10P2.3H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);3*1H2;;/q;;;;;+4/p-4/t4-,6-,7-,10-;;;;;/m1...../s1

InChI=1S/C10H15N5O10P2.3H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);3*1H2;;/q;;;;;+4/p-4/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)(O)O[V](=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)(O)O[V](=O)(O)(O)O)O)O)N

Non polymer #4 ATP

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/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)(O)OP(=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)(O)OP(=O)(O)O)O)O)N

Non polymer #5 HT1

InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)

SMILES: CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C

CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C

Non polymer #6 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #7 POV

InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m0/s1

InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m0/s1

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

Biounit #1 hetero-1-1-mer

Reference