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BMRB: 30610


30610
6OVC
hMcl1 inhibitor complex
Authors
Poppe, L.
Assembly
Induced myeloid leukemia cell differentiation protein Mcl-1
Entity
1. Induced myeloid leukemia cell differentiation protein Mcl-1, entity 1 (polymer, Thiol state: not present), 164 monomers, 18832.07 Da Detail

MEDELYRQSL EIISRYLREQ ATGAKDTKPM GRSGATSRKA LETLRRVGDG VQRNHETAFQ GMLRKLDIKN EDDVKSLSRV MIHVFSDGVT NWGRIVTLIS FGAFVAKHLK TINQESSIEP LAESITDVLV RTKRDWLVKQ RGWDGFVEFF HVEDLEGGHH HHHH


2. Induced myeloid leukemia cell differentiation protein Mcl-1, entity N8J (non-polymer), 545.477 Da
Total weight
19377.547 Da
Max. entity weight
18832.07 Da
Source organism
Homo sapiens
Exptl. method
solution NMR
Refine. method
simulated annealing
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 98.2 %, Completeness: 89.5 %, Completeness (bb): 85.0 % Detail
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Polymer type: polypeptide(L)

Total1H13C15N
All89.5 % (1727 of 1930)96.5 % (969 of 1004)78.6 % (590 of 751)96.0 % (168 of 175)
Backbone85.0 % (833 of 980)97.6 % (331 of 339)72.2 % (346 of 479)96.3 % (156 of 162)
Sidechain94.6 % (1041 of 1101)95.9 % (638 of 665)92.4 % (391 of 423)92.3 % (12 of 13)
Aromatic73.5 % (119 of 162)82.7 % (67 of 81)64.1 % (50 of 78)66.7 % (2 of 3)
Methyl100.0 % (180 of 180)100.0 % (90 of 90)100.0 % (90 of 90)

1. entity 1

MEDELYRQSL EIISRYLREQ ATGAKDTKPM GRSGATSRKA LETLRRVGDG VQRNHETAFQ GMLRKLDIKN EDDVKSLSRV MIHVFSDGVT NWGRIVTLIS FGAFVAKHLK TINQESSIEP LAESITDVLV RTKRDWLVKQ RGWDGFVEFF HVEDLEGGHH HHHH

Show sample condition
Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM [U-99% 13C; U-99% 15N] human Mcl1 protein, 0.5 mM small molecule, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O


#NameIsotope labelingTypeConcentration
1human Mcl1 protein[U-99% 13C; U-99% 15N]0.5 mM
2small moleculenatural abundance0.5 mM
3sodium phosphatenatural abundance20 mM
4sodium chloridenatural abundance50 mM
Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM [U-99% 13C; U-99% 15N] hMcl1 protein, 0.25 mg/L small molecule, 90% H2O/10% D2O


#NameIsotope labelingTypeConcentration
5small moleculenatural abundance0.25 mg/L
6hMcl1 protein[U-99% 13C; U-99% 15N]0.5 mM

LACS Plot; CA
Referencing offset: -0.04 ppm, Outliers: 2 Detail
LACS Plot; CB
Referencing offset: -0.04 ppm, Outliers: 2 Detail
LACS Plot; HA
Referencing offset: 0.08 ppm, Outliers: 1 Detail
Protein Blocks Logo
Calculated from 1 models in PDB: 6OVC, Strand ID: A Detail

Release date
2019-05-15
Citation
AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies
Caenepeel, S., Brown, S.P., Belmontes, B., Moody, G., Keegan, K.S., Chui, D., Whittington, D.A., Huang, X., Poppe, L., Cheng, A.C., Cardozo, M., Houze, J., Li, Y., Lucas, B., Paras, N.A., Wang, X., Taygerly, J.P., Vimolratana, M., Zancanella, M., Zhu, L., Cajulis, E., Osgood, T., Sun, J., Damon, L., Egan, R.K., Greninger, P., McClanaghan, J.D., Gong, J., Moujalled, D., Pomilio, G., Beltran, P., Benes, C.H., Roberts, A.W., Huang, D.C., Wei, A., Canon, J., Coxon, A., Hughes, P.E.
Cancer Discov. (2018), 8, 1582-1597, PubMed 30254093 , DOI 10.1158/2159-8290.CD-18-0387 ,
Related entities 1. Induced myeloid leukemia cell differentiation protein Mcl-1, entity 1, : 1 : 1 : 66 : 54 entities Detail
More details for 122 related entities
Interaction partners 1. Induced myeloid leukemia cell differentiation protein Mcl-1, entity 1, : 33 interactors Detail
More details for 33 interactors identified by 15 citations
Experiments performed 3 experiments Detail
nullKeywords APOPTOSIS, APOPTOSIS-INHIBITOR complex, Mcl1 small molecule complex, inhibitor