5YU9

Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004672	molecular_function	protein kinase activity
A	0004713	molecular_function	protein tyrosine kinase activity
A	0005524	molecular_function	ATP binding
A	0006468	biological_process	protein phosphorylation
B	0004672	molecular_function	protein kinase activity
B	0004713	molecular_function	protein tyrosine kinase activity
B	0005524	molecular_function	ATP binding
B	0006468	biological_process	protein phosphorylation
C	0004672	molecular_function	protein kinase activity
C	0004713	molecular_function	protein tyrosine kinase activity
C	0005524	molecular_function	ATP binding
C	0006468	biological_process	protein phosphorylation
D	0004672	molecular_function	protein kinase activity
D	0004713	molecular_function	protein tyrosine kinase activity
D	0005524	molecular_function	ATP binding
D	0006468	biological_process	protein phosphorylation

Functional Information from PDB Data

site_id	AC1
Number of Residues	14
Details	binding site for residue 1E8 A 1101

Chain	Residue
A	LEU718
A	ARG841
A	THR854
A	ASP855
A	PHE856
A	HOH1314
A	GLY719
A	ALA743
A	MET766
A	LEU788
A	MET790
A	GLN791
A	MET793
A	CYS797

---

site_id	AC2
Number of Residues	3
Details	binding site for residue CL C 1102

Chain	Residue
C	ILE953
C	ALA955
C	HOH1411

---

site_id	AC3
Number of Residues	2
Details	binding site for residue CL D 1102

Chain	Residue
D	ARG932
D	TRP951

---

site_id	AC4
Number of Residues	19
Details	binding site for Di-peptide 1E8 B 1101 and CYS B 797

Chain	Residue
B	ALA743
B	LYS745
B	MET766
B	MET790
B	GLN791
B	MET793
B	GLY796
B	LEU798
B	LEU799
B	ASP800
B	TYR801
B	ARG841
B	VAL843
B	THR854
B	ASP855
B	HOH1255
B	HOH1257
B	HOH1307
B	HOH1345

---

site_id	AC5
Number of Residues	18
Details	binding site for Di-peptide 1E8 C 1101 and CYS C 797

Chain	Residue
C	VAL726
C	ALA743
C	MET766
C	MET790
C	GLN791
C	MET793
C	GLY796
C	LEU798
C	LEU799
C	ASP800
C	TYR801
C	ARG841
C	VAL843
C	THR854
C	ASP855
C	PHE856
C	HOH1268
C	HOH1290

---

site_id	AC6
Number of Residues	17
Details	binding site for Di-peptide 1E8 D 1101 and CYS D 797

Chain	Residue
D	VAL726
D	ALA743
D	LYS745
D	MET766
D	MET790
D	GLN791
D	MET793
D	GLY796
D	LEU798
D	LEU799
D	ASP800
D	TYR801
D	ARG841
D	VAL843
D	THR854
D	ASP855
D	HOH1234

---

Functional Information from PROSITE/UniProt

site_id	PS00107
Number of Residues	28
Details	PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. LGSGAFGTVYkGlwipegekvkip......VAIK

Chain	Residue	Details
A	LEU718-LYS745

---

site_id	PS00109
Number of Residues	13
Details	PROTEIN_KINASE_TYR Tyrosine protein kinases specific active-site signature. LVHrDLAARNVLV

Chain	Residue	Details
A	LEU833-VAL845

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10028","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	32
Details	Binding site: {"evidences":[{"source":"PubMed","id":"19563760","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2GS7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3GT8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZSE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5CNN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5CNO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5D41","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"17349580","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19563760","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2EB3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2GS7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ITN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3GT8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3VJN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3VJO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RIW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RIY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZSE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5CNN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5CNO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5D41","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"17349580","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19563760","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2EB3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2GS7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ITN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ITV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ITX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3GT8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3VJN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3VJO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RIW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RIX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RIY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZSE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5CNN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5CNO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5D41","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"17349580","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19563760","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2EB3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2GS7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ITN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ITV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ITX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3GT8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3VJN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RIW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RIX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RIY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZSE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5CNN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5CNO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5D41","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	Site: {"description":"Important for interaction with PIK3C2B"}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	4
Details	Modified residue: {"description":"N6-(2-hydroxyisobutyryl)lysine","evidences":[{"source":"PubMed","id":"29192674","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	4
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"16083266","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18669648","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"20068231","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"24275569","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI9
Number of Residues	4
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"18669648","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI10
Number of Residues	4
Details	Modified residue: {"description":"Phosphotyrosine; by autocatalysis","evidences":[{"source":"PubMed","id":"19563760","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18669648","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI11
Number of Residues	2
Details	Modified residue: {"description":"Phosphotyrosine; by autocatalysis","evidences":[{"source":"PubMed","id":"19563760","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23774213","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI12
Number of Residues	11
Details	Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)","evidences":[{"source":"PubMed","id":"16543144","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"33996800","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI13
Number of Residues	12
Details	Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)","evidences":[{"source":"PubMed","id":"16543144","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI14
Number of Residues	8
Details	Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)","evidences":[{"source":"PubMed","id":"33996800","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---