2XYN

HUMAN ABL2 IN COMPLEX WITH AURORA KINASE INHIBITOR VX-680

Replaces:  3NSV

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE NA A 1

Chain	Residue
A	ILE449
A	THR452
A	LEU498
A	HOH2004

---

site_id	AC2
Number of Residues	12
Details	BINDING SITE FOR RESIDUE VX6 A 547

Chain	Residue
A	GLU362
A	TYR363
A	MET364
A	PRO365
A	GLY367
A	LEU416
A	ASP427
A	TYR299
A	VAL302
A	ALA315
A	LYS317
A	THR361

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CL A 548

Chain	Residue
A	LEU294
A	GLY295
A	GLY297
A	GLN298
A	TYR299
A	GLY300

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE NA A 549

Chain	Residue
A	ARG503
A	ARG519
A	TRP522
A	HOH2006

---

site_id	AC5
Number of Residues	11
Details	BINDING SITE FOR RESIDUE VX6 B 547

Chain	Residue
B	LEU294
B	TYR299
B	THR361
B	GLU362
B	TYR363
B	MET364
B	PRO365
B	GLY367
B	LEU416
B	ASP427
C	ARG374

---

site_id	AC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE VX6 B 548

Chain	Residue
A	LYS280
A	TRP281
A	TRP307
A	TYR310
A	LEU312
A	LEU348
B	THR352
B	LEU353
B	GLU354
B	PRO355
B	PHE357

---

site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE VX6 B 549

Chain	Residue
B	ASP437
B	THR438
B	TYR459
B	THR461
B	SER463
B	LYS465
B	ALA527
B	HOH2007
C	VX6548

---

site_id	AC8
Number of Residues	13
Details	BINDING SITE FOR RESIDUE VX6 C 547

Chain	Residue
C	LEU294
C	TYR299
C	VAL302
C	ALA315
C	THR361
C	GLU362
C	TYR363
C	MET364
C	PRO365
C	TYR366
C	GLY367
C	LEU416
C	ASP427

---

site_id	AC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE VX6 C 548

Chain	Residue
B	SER525
B	VX6549
C	THR352
C	LEU353
C	GLU354
C	PRO355

---

site_id	BC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE VX6 C 549

Chain	Residue
B	MET483
C	ALA445
C	LYS446
C	PHE447
C	ILE449
C	SER492
C	TYR495

---

Functional Information from PROSITE/UniProt

site_id	PS00107
Number of Residues	24
Details	PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. LGGGQYGEVYvGvwkkyslt..........VAVK

Chain	Residue	Details
A	LEU294-LYS317

---

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

Chain	Residue	Details
A	PHE405-VAL417

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	3
Details	ACT_SITE: Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00159, ECO:0000255|PROSITE-ProRule:PRU10028

Chain	Residue	Details
A	ALA445
B	ALA445
C	ALA445

---

site_id	SWS_FT_FI2
Number of Residues	9
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159

Chain	Residue	Details
A	LEU330
A	LEU353
A	GLU398
B	LEU330
B	LEU353
B	GLU398
C	LEU330
C	LEU353
C	GLU398

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	MOD_RES: Phosphotyrosine; by ABL1 and autocatalysis => ECO:0000269|PubMed:15735735

Chain	Residue	Details
A	GLY297
B	GLY297
C	GLY297

---

site_id	SWS_FT_FI4
Number of Residues	3
Details	MOD_RES: Phosphotyrosine; by autocatalysis => ECO:0000269|PubMed:12748290

Chain	Residue	Details
A	LYS308
B	LYS308
C	LYS308

---

site_id	SWS_FT_FI5
Number of Residues	3
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:18691976

Chain	Residue	Details
A	SER311
B	SER311
C	SER311

---

site_id	SWS_FT_FI6
Number of Residues	9
Details	MOD_RES: Phosphotyrosine => ECO:0000250|UniProtKB:P00519

Chain	Residue	Details
A	VAL335
A	ILE339
A	TYR495
B	VAL335
B	ILE339
B	TYR495
C	VAL335
C	ILE339
C	TYR495

---

site_id	SWS_FT_FI7
Number of Residues	3
Details	MOD_RES: Phosphotyrosine; by autocatalysis and SRC-type Tyr-kinases => ECO:0000269|PubMed:12748290

Chain	Residue	Details
A	LEU475
B	LEU475
C	LEU475

---