Structure of PDB 5ujb Chain B Binding Site BS01

Receptor Information
>5ujb Chain B (length=565) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTC
VADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFL
QHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPE
LLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASL
QKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLEC
ADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLP
SLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTY
ETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKF
QNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYL
SVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFN
AETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAA
FVEKCCKADDKETCF
Ligand information
Ligand ID6AK
InChIInChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
InChIKeyBDINUPBROUJUMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1CCN(C(c4n1c3c(c2c(n(C)nc2C)C)c(Cl)ccc3c4CCCOc5cc(c(c(c5)C)Cl)C)=O)c6cc(cc7c6ccn7C)C(O)=O
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cc(cc6c5ccn6C)C(=O)O)c7c(nn(c7C)C)C)Cl
CACTVS 3.385Cn1ccc2c1cc(cc2N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)C(O)=O
FormulaC39 H39 Cl2 N5 O4
Name4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
ChEMBLCHEMBL4086356
DrugBank
ZINCZINC000584904670
PDB chain5ujb Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ujb Structure of a Myeloid cell leukemia-1 (Mcl-1) inhibitor bound to drug site 3 of Human Serum Albumin.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R117 P118 F134 K137 Y138 I142 H146 F149 L185 R186 G189
Binding residue
(residue number reindexed from 1)		R114 P115 F131 K134 Y135 I139 H143 F146 L182 R183 G186
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005615 extracellular space

View graph for
Cellular Component
External links
PDB RCSB:5ujb, PDBe:5ujb, PDBj:5ujb
PDBsum5ujb
PubMed28428041
UniProtP02768|ALBU_HUMAN Albumin (Gene Name=ALB)

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