4QTD

Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate revealing the second type-I binding mode

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004672	molecular_function	protein kinase activity
A	0004707	molecular_function	MAP 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	6
Details	BINDING SITE FOR RESIDUE EDO A 401

Chain	Residue
A	GLN120
A	GLU217
A	HIS221
A	LYS222
A	ILE223
A	HOH687

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 402

Chain	Residue
A	HOH648
A	CYS220
A	GLN240
A	LEU274

---

site_id	AC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE EDO A 403

Chain	Residue
A	PRO244
A	CYS245
A	PHE248
A	VAL303
A	ILE304
A	ASP305
A	HOH539
A	HOH565
A	HOH728

---

site_id	AC4
Number of Residues	1
Details	BINDING SITE FOR RESIDUE EDO A 404

Chain	Residue
A	GLN317

---

site_id	AC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 405

Chain	Residue
A	GLY201
A	TYR202
A	HOH581
A	HOH737

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 406

Chain	Residue
A	VAL80
A	ASN81
A	HIS141
A	PRO333
A	PRO335
A	HOH708

---

site_id	AC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 407

Chain	Residue
A	HIS82
A	LYS83
A	SER328

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 408

Chain	Residue
A	ARG59
A	GLN62
A	GLU122
A	PRO281
A	EDO409
A	HOH749

---

site_id	AC9
Number of Residues	10
Details	BINDING SITE FOR RESIDUE EDO A 409

Chain	Residue
A	ARG59
A	GLU122
A	LEU123
A	VAL278
A	LEU279
A	PHE280
A	PRO281
A	EDO408
A	HOH502
A	HOH609

---

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 410

Chain	Residue
A	TYR269
A	SER307
A	HOH816

---

site_id	BC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 411

Chain	Residue
A	SER292
A	HOH601

---

site_id	BC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 412

Chain	Residue
A	ASN28
A	ALA42
A	ALA43
A	TYR44
A	ASN51
A	ILE231
A	HOH593

---

site_id	BC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 413

Chain	Residue
A	ARG50
A	ASN51
A	ASP229

---

site_id	BC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 414

Chain	Residue
A	LEU88
A	LEU89
A	ASN90
A	HOH662

---

site_id	BC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 415

Chain	Residue
A	HIS125
A	GLU126
A	SER129
A	LYS290
A	TYR320
A	HOH750

---

site_id	BC7
Number of Residues	1
Details	BINDING SITE FOR RESIDUE EDO A 416

Chain	Residue
A	TRP324

---

site_id	BC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 417

Chain	Residue
A	ASP326
A	GLU329
A	LYS340
A	GLN341
A	HOH517

---

site_id	BC9
Number of Residues	1
Details	BINDING SITE FOR RESIDUE EDO A 418

Chain	Residue
A	TYR130

---

site_id	CC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 419

Chain	Residue
A	LYS203
A	ASN205
A	ALA306
A	EPE423
A	HOH668
A	HOH814
A	HOH815

---

site_id	CC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 420

Chain	Residue
A	LEU241
A	ALA267
A	TYR269
A	SER270

---

site_id	CC3
Number of Residues	1
Details	BINDING SITE FOR RESIDUE EDO A 421

Chain	Residue
A	GLN253

---

site_id	CC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 422

Chain	Residue
A	GLU272
A	PRO276
A	ASP277
A	ARG295
A	HOH533
A	HOH634

---

site_id	CC5
Number of Residues	17
Details	BINDING SITE FOR RESIDUE EPE A 423

Chain	Residue
A	LYS203
A	GLU204
A	ASN205
A	GLU239
A	TYR266
A	GLY268
A	TYR269
A	ARG309
A	SER311
A	GLU314
A	EDO419
A	HOH507
A	HOH554
A	HOH671
A	HOH741
A	HOH814
A	HOH815

---

site_id	CC6
Number of Residues	20
Details	BINDING SITE FOR RESIDUE 38Z A 424

Chain	Residue
A	VAL40
A	ALA53
A	GLU109
A	MET111
A	ASP112
A	ALA113
A	ASN114
A	CYS116
A	GLN117
A	GLN120
A	SER155
A	ASN156
A	LEU168
A	ANP425
A	MG426
A	HOH544
A	HOH597
A	HOH775
A	HOH817
A	HOH857

---

site_id	CC7
Number of Residues	14
Details	BINDING SITE FOR RESIDUE ANP A 425

Chain	Residue
A	GLY35
A	ALA36
A	GLN37
A	LYS153
A	SER155
A	ASN156
A	THR188
A	38Z424
A	MG426
A	HOH607
A	HOH818
A	HOH819
A	HOH821
A	HOH867

---

site_id	CC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG A 426

Chain	Residue
A	ASN156
A	38Z424
A	ANP425

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	ILE147-VAL159

---

site_id	PS01351
Number of Residues	103
Details	MAPK MAP kinase signature. FqnqthakrayRElvlmkcvnhkniigllnvftpqksleefqdvyivmelmdanlcqviqmeldhermsyllyqmlcgikhlhsagiih..........RDlKpsnivvksdC

Chain	Residue	Details
A	PHE61-CYS163

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	Motif: {"description":"TXY"}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10027","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	9
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Modified residue: {"description":"S-nitrosocysteine","evidences":[{"source":"UniProtKB","id":"P49185","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Modified residue: {"description":"Phosphothreonine; by MAP2K7","evidences":[{"source":"PubMed","id":"11062067","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	Modified residue: {"description":"Phosphotyrosine; by MAP2K4","evidences":[{"source":"PubMed","id":"11062067","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	1
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"18691976","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"19369195","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---