Structure of PDB 4c5d Chain B Binding Site BS01

Receptor Information
>4c5d Chain B (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRR
AFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVE
SVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNN
Ligand information
Ligand IDX0R
InChIInChI=1S/C29H25BrF2N2O4S/c1-2-14-34(29(38)33-26(28(36)37)18-39-17-20-7-11-23(30)12-8-20)27(35)22-5-3-4-19(15-22)6-9-21-10-13-24(31)16-25(21)32/h3-5,7-8,10-13,15-16,26H,2,14,17-18H2,1H3,(H,33,38)(H,36,37)/t26-/m0/s1
InChIKeyWDPWVHPOPPOGPB-SANMLTNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCc3ccc(cc3)Br)C(=O)O
CACTVS 3.385CCCN(C(=O)N[CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F
OpenEye OEToolkits 1.9.2CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3)Br)C(=O)O
CACTVS 3.385CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F
ACDLabs 12.01Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC
FormulaC29 H25 Br F2 N2 O4 S
Name(R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID
ChEMBLCHEMBL3125476
DrugBank
ZINCZINC000098209598
PDB chain4c5d Chain B Residue 2000 [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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PDB4c5d De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F97 Y101 R103 A104 Q111 F123 L130 R139 F143 F146 G147 M170
Binding residue
(residue number reindexed from 1)		F44 Y48 R50 A51 Q58 F70 L77 R86 F90 F93 G94 M117
Annotation score1
Binding affinityMOAD: Kd=4uM
PDBbind-CN: -logKd/Ki=5.40,Kd=4.0uM
BindingDB: IC50=13000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4c5d, PDBe:4c5d, PDBj:4c5d
PDBsum4c5d
PubMed24456288
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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