4WGI
A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1)
- PDB DOI: https://doi.org/10.2210/pdb4WGI/pdb
- Classification: apoptosis/inhibitor
- Organism(s): Escherichia coli O157:H7, Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): Yes 
- Deposited: 2014-09-18 Released: 2014-11-19 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.85 Å
- R-Value Free: 0.213 
- R-Value Work: 0.177 
- R-Value Observed: 0.179 
This is version 2.1 of the entry. See complete history. 
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1 | 518 | Escherichia coli O157:H7, Homo sapiens This entity is chimeric | Mutation(s): 3  Gene Names: malE, Z5632, ECs5017, MCL1, BCL2L3 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q07820 (Homo sapiens) Explore Q07820  Go to UniProtKB:  Q07820 | |||||
PHAROS:  Q07820 GTEx:  ENSG00000143384  | |||||
Find proteins for P0AEY0 (Escherichia coli O157:H7) Explore P0AEY0  Go to UniProtKB:  P0AEY0 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Groups | P0AEY0Q07820 | ||||
Sequence AnnotationsExpand | |||||
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Oligosaccharides
Small Molecules
Ligands 3 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
3M6 Query on 3M6 | C [auth A] | (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid C30 H30 F4 N4 O7 S XAEPMFMCFFIZDH-FUMQJTLXSA-N | |||
FMT Query on FMT | E [auth A] F [auth A] G [auth A] H [auth A] I [auth A] | FORMIC ACID C H2 O2 BDAGIHXWWSANSR-UHFFFAOYSA-N | |||
MG Query on MG | D [auth A] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 2 | |||||
---|---|---|---|---|---|
ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
PRD_900001 Query on PRD_900001 | B | alpha-maltose | Oligosaccharide / Nutrient |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.85 Å
- R-Value Free: 0.213 
- R-Value Work: 0.177 
- R-Value Observed: 0.179 
- Space Group: P 21 21 2
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 99.3 | α = 90 |
b = 135.87 | β = 90 |
c = 37.69 | γ = 90 |
Software Name | Purpose |
---|---|
XDS | data reduction |
PHENIX | refinement |
PDB_EXTRACT | data extraction |
XSCALE | data scaling |
Entry History 
Deposition Data
- Released Date: 2014-11-19  Deposition Author(s): Clifton, M.C., Fairman, J.W., Fang, C., D'Souza, B., Fulroth, B., Leed, A., McCarren, P., Wang, L., Wang, Y., Kaushik, V., Palmer, M., Wei, G., Golub, T.R., Hubbard, B.K., Serrano-Wu, M.H.
Revision History (Full details and data files)
- Version 1.0: 2014-11-19
Type: Initial release - Version 1.1: 2014-12-31
Changes: Database references - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Atomic model, Data collection, Derived calculations, Non-polymer description, Source and taxonomy, Structure summary - Version 2.1: 2023-09-27
Changes: Data collection, Database references, Refinement description, Structure summary