6OL2

Crystallography of novel WNK1 and WNK3 inhibitors discovered from high-throughput-screening

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004672	molecular_function	protein kinase activity
A	0005524	molecular_function	ATP binding
A	0006468	biological_process	protein phosphorylation

Functional Information from PDB Data

site_id	AC1
Number of Residues	14
Details	binding site for residue MU7 A 501

Chain	Residue
A	ILE227
A	PHE356
A	GLY367
A	ASP368
A	LEU369
A	HOH781
A	LYS233
A	VAL235
A	VAL281
A	THR301
A	LEU303
A	MET304
A	THR305
A	GLY307

---

site_id	AC2
Number of Residues	8
Details	binding site for residue GOL A 502

Chain	Residue
A	PRO392
A	TYR422
A	ARG434
A	VAL435
A	GLY438
A	VAL439
A	ILE460
A	GLN462

---

site_id	AC3
Number of Residues	8
Details	binding site for residue GOL A 503

Chain	Residue
A	ALA382
A	VAL383
A	ILE384
A	GLY385
A	PRO387
A	ASN427
A	ALA428
A	HOH664

---

site_id	AC4
Number of Residues	3
Details	binding site for residue GOL A 504

Chain	Residue
A	GLU424
A	ARG434
A	ALA442

---

site_id	AC5
Number of Residues	2
Details	binding site for residue GOL A 505

Chain	Residue
A	TYR432
A	THR436

---

site_id	AC6
Number of Residues	2
Details	binding site for residue ACT A 506

Chain	Residue
A	ASP203
A	ACT507

---

site_id	AC7
Number of Residues	4
Details	binding site for residue ACT A 507

Chain	Residue
A	THR244
A	ACT506
A	HOH616
A	HOH721

---

site_id	AC8
Number of Residues	3
Details	binding site for residue ACT A 508

Chain	Residue
A	MET319
A	ALA416
A	HOH654

---

Functional Information from PROSITE/UniProt

site_id	PS00108
Number of Residues	13
Details	PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. IiHrDLKcdNIFI

Chain	Residue	Details
A	ILE345-ILE357

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Proton acceptor => ECO:0000305|PubMed:10828064, ECO:0000305|PubMed:16083423

Chain	Residue	Details
A	ASP368

---

site_id	SWS_FT_FI2
Number of Residues	3
Details	BINDING: BINDING => ECO:0000250|UniProtKB:Q9H4A3

Chain	Residue	Details
A	SER231
A	THR301
A	LYS351

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	BINDING: BINDING => ECO:0000305|PubMed:24803536, ECO:0007744|PDB:4Q2A

Chain	Residue	Details
A	PHE283
A	LEU299
A	LEU369
A	LEU371

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	MOD_RES: Phosphoserine; by autocatalysis => ECO:0000269|PubMed:12374799

Chain	Residue	Details
A	SER378

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	MOD_RES: Phosphoserine; by autocatalysis => ECO:0000269|PubMed:12374799, ECO:0000269|PubMed:22544747

Chain	Residue	Details
A	ALA382

---