8SCW | pdb_00008scw

Crystal structure of IRAK4-HSA complexed with BMS-986147; 6-{5-CYANO-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL}-N-[(2R)-2-FLUORROXY-3-METHYLBUTYL]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE

PDB DOI: https://doi.org/10.2210/pdb8SCW/pdb

Classification: TRANSFERASE/TRANSFERASE INHIBITOR
Organism(s): Homo sapiens
Expression System: Spodoptera frugiperda
Mutation(s): No

Deposited: 2023-04-05 Released: 2025-02-12
Deposition Author(s): Muckelbauer, J.K., Ghosh, K.
Funding Organization(s): Not funded

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.76 Å
R-Value Free:
0.238 (Depositor), 0.511 (DCC)
R-Value Work:
0.195 (Depositor), 0.504 (DCC)
R-Value Observed:
0.197 (Depositor)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

The Discovery of IRAK4 Inhibitor Clinical Candidates BMS-986126 and BMS-986147 for the Treatment of Autoimmune Diseases

Kumar, S.R., Dudhgoankar, S., Santella, J.B., Paidi, V.R.R., Nair, S., Sistla, R., Wu, H., Gardner, D.S., Stachura, S., Cavallaro, C.L., Brown, G.D., Pitts, W.J., Kempson, J., Tebben, A.J., Tokarski, J.S., Zhu, X., Carman, J.A., Foster, K., Caceres Cortes, J., Everlof, G., Galella, M.A., Sarjeant, A., Holloway, D.A., Fan, L., Li, X., Chaudhry, C., Locke, G., Chimalakondra, A., Mariappan, T.T., Ruepp, S., Elzinga, P.A., Saxena, A., Xie, D., Kiefer, S.E., Yan, C., Newitt, J.A., Ghosh, K., Anumula, R.K., Sack, J.S., Tino, J.A., Carter, P.H., Hynes, J., Duncia, J.V.

To be published.

Macromolecule Content

Total Structure Weight: 139.56 kDa
Atom Count: 8,884
Modelled Residue Count: 1,140
Deposited Residue Count: 1,220
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Interleukin-1 receptor-associated kinase 4	A, B, C, D	305	Homo sapiens	Mutation(s): 0 Gene Names: IRAK4 EC: 2.7.11.1
UniProt & NIH Common Fund Data Resources
Find proteins for Q9NWZ3 (Homo sapiens) Explore Q9NWZ3 Go to UniProtKB: Q9NWZ3
PHAROS: Q9NWZ3 GTEx: ENSG00000198001
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9NWZ3
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
ZVA (Subject of Investigation/LOI) Query on ZVA Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain I [auth B] SDF format, chain M [auth C] SDF format, chain P [auth D] MOL2 format, chain F [auth A] MOL2 format, chain I [auth B] MOL2 format, chain M [auth C] MOL2 format, chain P [auth D] mmCIF format, chain F [auth A] mmCIF format, chain I [auth B] mmCIF format, chain M [auth C] mmCIF format, chain P [auth D]	F [auth A], I [auth B], M [auth C], P [auth D]	(6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide C₂₁ H₂₄ F N₇ O₂ KXZCEDGLILHLAT-QGZVFWFLSA-N		Interactions Focus chain F [auth A] Focus chain I [auth B] Focus chain M [auth C] Focus chain P [auth D] Interactions & Density Focus chain F [auth A] Focus chain I [auth B] Focus chain M [auth C] Focus chain P [auth D]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain G [auth B] SDF format, chain H [auth B] SDF format, chain J [auth C] SDF format, chain K [auth C] SDF format, chain L [auth C] SDF format, chain N [auth D] SDF format, chain O [auth D] MOL2 format, chain E [auth A] MOL2 format, chain G [auth B] MOL2 format, chain H [auth B] MOL2 format, chain J [auth C] MOL2 format, chain K [auth C] MOL2 format, chain L [auth C] MOL2 format, chain N [auth D] MOL2 format, chain O [auth D] mmCIF format, chain E [auth A] mmCIF format, chain G [auth B] mmCIF format, chain H [auth B] mmCIF format, chain J [auth C] mmCIF format, chain K [auth C] mmCIF format, chain L [auth C] mmCIF format, chain N [auth D] mmCIF format, chain O [auth D]	E [auth A] G [auth B] H [auth B] J [auth C] K [auth C] E [auth A], G [auth B], H [auth B], J [auth C], K [auth C], L [auth C], N [auth D], O [auth D]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain E [auth A] Focus chain G [auth B] Focus chain H [auth B] Focus chain J [auth C] Focus chain K [auth C] Focus chain L [auth C] Focus chain N [auth D] Focus chain O [auth D] Interactions & Density Focus chain E [auth A] Focus chain G [auth B] Focus chain H [auth B] Focus chain J [auth C] Focus chain K [auth C] Focus chain L [auth C] Focus chain N [auth D] Focus chain O [auth D]

Modified Residues 2 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
SEP Query on SEP	A, B, C, D	L-PEPTIDE LINKING	C₃ H₈ N O₆ P		SER
TPO Query on TPO	A, B, C, D	L-PEPTIDE LINKING	C₄ H₁₀ N O₆ P		THR