Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3Q4U

Crystal structure of the ACVR1 kinase domain in complex with LDN-193189

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004672	molecular_function	protein kinase activity
A	0004675	molecular_function	transmembrane receptor protein serine/threonine kinase activity
A	0005524	molecular_function	ATP binding
A	0006468	biological_process	protein phosphorylation
A	0007178	biological_process	cell surface receptor protein serine/threonine kinase signaling pathway
A	0016020	cellular_component	membrane
B	0004672	molecular_function	protein kinase activity
B	0004675	molecular_function	transmembrane receptor protein serine/threonine kinase activity
B	0005524	molecular_function	ATP binding
B	0006468	biological_process	protein phosphorylation
B	0007178	biological_process	cell surface receptor protein serine/threonine kinase signaling pathway
B	0016020	cellular_component	membrane
C	0004672	molecular_function	protein kinase activity
C	0004675	molecular_function	transmembrane receptor protein serine/threonine kinase activity
C	0005524	molecular_function	ATP binding
C	0006468	biological_process	protein phosphorylation
C	0007178	biological_process	cell surface receptor protein serine/threonine kinase signaling pathway
C	0016020	cellular_component	membrane
D	0004672	molecular_function	protein kinase activity
D	0004675	molecular_function	transmembrane receptor protein serine/threonine kinase activity
D	0005524	molecular_function	ATP binding
D	0006468	biological_process	protein phosphorylation
D	0007178	biological_process	cell surface receptor protein serine/threonine kinase signaling pathway
D	0016020	cellular_component	membrane

Functional Information from PDB Data

site_id	AC1
Number of Residues	16
Details	BINDING SITE FOR RESIDUE LDN A 3

Chain	Residue
A	VAL214
A	GLY289
A	ASP293
A	LYS340
A	ASN341
A	LEU343
A	HOH555
A	HOH836
A	VAL222
A	ALA233
A	LEU263
A	THR283
A	HIS284
A	TYR285
A	HIS286
A	GLU287

site_id	AC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 1

Chain	Residue
A	ASP207
A	THR209
A	SER226
A	TRP227
A	GLN228
A	HOH564
C	VAL419

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 2

Chain	Residue
A	THR271
A	SER276
A	GLN278
A	HOH1113
C	LDN4

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 500

Chain	Residue
A	EDO4
A	TYR294
A	THR299
A	LEU300
A	ASP301
A	SER304

site_id	AC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 4

Chain	Residue
A	THR299
A	EDO500

site_id	AC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 5

Chain	Residue
A	ARG380
A	ASP438
A	HOH929

site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE FLC A 501

Chain	Residue
A	HOH163
A	HIS284
A	TYR285
A	HIS286
A	GLU287
A	LYS345
A	LYS346
A	FLC502
A	HOH1127

site_id	AC8
Number of Residues	12
Details	BINDING SITE FOR RESIDUE FLC A 502

Chain	Residue
A	HOH119
A	HIS259
A	GLU260
A	ILE262
A	LEU263
A	GLY264
A	HIS284
A	HIS286
A	LYS345
A	FLC501
A	HOH1128
A	HOH1129

site_id	AC9
Number of Residues	16
Details	BINDING SITE FOR RESIDUE LDN B 1

Chain	Residue
B	VAL214
B	VAL222
B	ALA233
B	LEU263
B	THR283
B	HIS284
B	TYR285
B	HIS286
B	GLU287
B	GLY289
B	LYS340
B	ASN341
B	LEU343
B	HOH564
B	HOH833
B	HOH972

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO B 7

Chain	Residue
B	ILE262
B	LEU263
B	GLY264
B	HIS284
B	HIS286

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO B 8

Chain	Residue
B	TYR294
B	THR299
B	LEU300
B	ASP301
B	SER304

site_id	BC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE FLC B 5

Chain	Residue
B	HIS284
B	TYR285
B	HIS286
B	GLU287
B	LYS345
B	LYS346
B	HOH971

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE FLC B 6

Chain	Residue
B	HIS318
B	LEU489
B	LYS492
B	HOH552

site_id	BC5
Number of Residues	11
Details	BINDING SITE FOR RESIDUE FLC B 500

Chain	Residue
B	THR487
B	ALA488
B	LEU489
B	HOH514
B	HOH565
B	HOH979
B	HOH1133
D	ASN481
D	SER483
B	ILE321
B	LYS400

site_id	BC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE FLC B 501

Chain	Residue
B	LYS338
B	LYS340
B	THR378
B	ARG380
B	ASN437
B	ASP438
B	PRO439
B	HOH555
B	HOH984

site_id	BC7
Number of Residues	19
Details	BINDING SITE FOR RESIDUE LDN C 4

Chain	Residue
A	EDO2
A	ARG273
A	SER276
C	HOH59
C	VAL222
C	ALA233
C	LEU263
C	THR283
C	HIS284
C	TYR285
C	HIS286
C	GLU287
C	GLY289
C	ASP293
C	LYS340
C	ASN341
C	LEU343
C	HOH537
C	HOH846

site_id	BC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO C 9

Chain	Residue
C	LYS243
C	PHE246
C	ARG247
C	GLU250
C	HOH521
D	HOH35
D	ASN372

site_id	BC9
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO C 10

Chain	Residue
C	MET360
C	SER362
C	GLN367

site_id	CC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO C 11

Chain	Residue
C	ASP269
C	THR271
C	GLN278
C	TRP280

site_id	CC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE FLC C 3

Chain	Residue
C	FLC12
C	HOH93
C	HOH165
C	HIS284
C	TYR285
C	HIS286
C	GLU287
C	LYS345
C	LYS346

site_id	CC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE FLC C 500

Chain	Residue
C	HOH143
C	LYS338
C	LYS340
C	ARG380
C	ASP438
C	PRO439
C	HOH624
C	HOH1108

site_id	CC4
Number of Residues	12
Details	BINDING SITE FOR RESIDUE FLC C 12

Chain	Residue
C	FLC3
C	HOH155
C	ARG258
C	HIS259
C	GLU260
C	ILE262
C	GLY264
C	HIS284
C	HIS286
C	LYS345
C	CYS351
C	HOH1083

site_id	CC5
Number of Residues	16
Details	BINDING SITE FOR RESIDUE LDN D 2

Chain	Residue
D	VAL214
D	VAL222
D	ALA233
D	LEU263
D	THR283
D	HIS284
D	TYR285
D	HIS286
D	GLU287
D	GLY289
D	ASP293
D	LYS340
D	ASN341
D	LEU343
D	HOH556
D	HOH847

site_id	CC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO D 6

Chain	Residue
D	THR299
D	LEU300
D	ASP301
D	VAL419

site_id	CC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO D 12

Chain	Residue
D	PHE431
D	ASP433
D	GLN453
D	ARG454
D	ASN456
D	HOH551
D	HOH562
D	HOH1111

site_id	CC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO D 13

Chain	Residue
D	HOH30
D	ARG380
D	ASN437
D	ASP438
D	PRO439
D	HOH1064

site_id	CC9
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO D 14

Chain	Residue
D	TRP227
D	GLN228
D	GLU230

site_id	DC1
Number of Residues	10
Details	BINDING SITE FOR RESIDUE FLC D 9

Chain	Residue
D	HIS284
D	TYR285
D	HIS286
D	GLU287
D	LYS345
D	LYS346
D	HOH501
D	HOH521
D	HOH574
D	HOH619

site_id	DC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE FLC D 10

Chain	Residue
D	HIS259
D	GLU260
D	ILE262
D	GLY264
D	HIS284
D	HIS286
D	LYS345
D	HOH619

site_id	DC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE FLC D 11

Chain	Residue
B	SER483
B	ALA484
D	HOH52
D	LYS400
D	THR487
D	ALA488
D	LEU489
D	HOH1067
D	HOH1152

Functional Information from PROSITE/UniProt

site_id	PS00107
Number of Residues	22
Details	PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. VGKGRYGEVWrGswqgen............VAVK

Chain	Residue	Details
A	VAL214-LYS235

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

Chain	Residue	Details
A	ILE332-VAL344

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":"PRU10027","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	36
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)