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4nwm

Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide

Method: X-RAY DIFFRACTION
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Tyrosine-protein kinase BTK

Homo sapiens

UniProt Q06187

State in the Current Structure

Assembly Physical composition Protein state Molecular copy count Associated components Data consistency
1 Protein monomer Monomer Protein 1 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide × 1 water × 1 Consistent with protein count
2 Protein monomer Monomer Protein 1 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide × 1 water × 1 Consistent with protein count

Other States of the Same Protein in the Database

Monomer
1aww 1awx 1qly 2ge9 2z0p 2z0p 2z0p 2z0p 3gen 3k54 3ocs 3oct

157 assemblies; showing the first 12

Homodimer
1btk 1k2p 2z0p 2z0p 3p08 5jrs 5xyz 7i90 7i90 7i91 7i91 7i92

60 assemblies; showing the first 12

Homotetramer
1b55 1bwn 1bwn 5j87

4 assemblies

Other homooligomers

None

Heteromeric or nucleic-acid complex
6htf 6w7o 6w7o 6w8i 6w8i 6w8i 8dso

7 assemblies

View Construct and Data Evidence
UniProt name BTK_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 2–263； UniProt 396–657 Author chain B； PDBConstruct 2–263； UniProt 396–657

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id4nwm
Deposition date deposition_date2013-12-06
Structure title titleCrystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide
Keywords keywordsKINASE, BTK, ATK, XLA, PSCTK1, AGMX1, AT, IMD1, MGC126261, MGC126262 BPK, TRANSFERASE-TRANSFERASE INHIBITOR complex; TRANSFERASE/TRANSFERASE INHIBITOR
Experimental Method methodX-RAY DIFFRACTION
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3. Official assembly/model SAXS Official SAXS Profiles

This page reads only the latest assembly calculations. Every curve maps to an explicit PDB entry, official biological assembly and coordinate model.

4nwm__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

4nwm__assembly_1__model_1 | I(q)

10-2 10-1 105 106 107 q (1/Angstrom) I(q)
100 plotted points; both axes use logarithmic scales.

4nwm__assembly_1__model_1 | P(r) · Pending

The new assembly/model P(r) has not been calculated yet This placeholder does not display legacy data r (Angstrom) P(r)
P(r) will be calculated and displayed separately for the same assembly/model.
Rg（Guinier）19.25 Å
Rg (electron density)18.19 Å
Total Rg19.11 Å
Atom count2090
Residues261
Excluded volume37426 ų
Maximum q0.500 Å⁻¹
Assembly Model Structure unit Oligomeric description Status CRYSOL Actions
1 1 4nwm__assembly_1__model_1 monomeric （1） Success 4.1.3-1-20251215 (887e7ef) View Download
2 1 4nwm__assembly_2__model_1 monomeric （1） Success 4.1.3-1-20251215 (887e7ef) View Download
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4. Crystallography and Experiment 4. Crystallography & Experiment

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5. Entities and Polymers Entities & Polymers (3)

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6. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

Domain ID domain_idd4nwma1
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.7 — Protein kinases, catalytic subunit
Domain ID domain_idd4nwma2
Class classl — Artifacts
Fold Fold foldl.1 — Tags
Superfamily Superfamily superfamilyl.1.1 — Tags
Family Family familyl.1.1.1 — Tags
Domain ID domain_idd4nwmb1
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.7 — Protein kinases, catalytic subunit
Domain ID domain_idd4nwmb2
Class classl — Artifacts
Fold Fold foldl.1 — Tags
Superfamily Superfamily superfamilyl.1.1 — Tags
Family Family familyl.1.1.1 — Tags

CATH v4.4 (4 domains)

Domain ID domain_id4nwmA01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1
Domain ID domain_id4nwmA02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
Domain ID domain_id4nwmB01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1
Domain ID domain_id4nwmB02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
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7. Citations (1)