Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

5OCT

Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003924	molecular_function	GTPase activity
A	0005525	molecular_function	GTP binding
A	0007165	biological_process	signal transduction
A	0016020	cellular_component	membrane
B	0003924	molecular_function	GTPase activity
B	0005525	molecular_function	GTP binding
B	0007165	biological_process	signal transduction
B	0016020	cellular_component	membrane
C	0003924	molecular_function	GTPase activity
C	0005525	molecular_function	GTP binding
C	0007165	biological_process	signal transduction
C	0016020	cellular_component	membrane
D	0003924	molecular_function	GTPase activity
D	0005525	molecular_function	GTP binding
D	0007165	biological_process	signal transduction
D	0016020	cellular_component	membrane
E	0003924	molecular_function	GTPase activity
E	0005525	molecular_function	GTP binding
E	0007165	biological_process	signal transduction
E	0016020	cellular_component	membrane
F	0003924	molecular_function	GTPase activity
F	0005525	molecular_function	GTP binding
F	0007165	biological_process	signal transduction
F	0016020	cellular_component	membrane

Functional Information from PDB Data

site_id	AC1
Number of Residues	30
Details	binding site for residue GNP A 201

Chain	Residue
A	GLY12
A	ASP30
A	GLU31
A	TYR32
A	PRO34
A	THR35
A	GLY60
A	ASN116
A	LYS117
A	ASP119
A	LEU120
A	GLY13
A	SER145
A	ALA146
A	LYS147
A	MG204
A	HOH302
A	HOH318
A	HOH321
A	HOH333
A	HOH336
A	HOH350
A	VAL14
A	HOH368
A	GLY15
A	LYS16
A	SER17
A	ALA18
A	PHE28
A	VAL29

site_id	AC2
Number of Residues	4
Details	binding site for residue 9R5 A 202

Chain	Residue
A	HIS61
A	HIS95
A	TYR96
A	GLN99

site_id	AC3
Number of Residues	9
Details	binding site for residue PEG A 203

Chain	Residue
A	ILE142
A	GLU143
A	GLN150
A	GLY151
A	ASP154
A	HOH354
B	GLN22
B	PHE28
B	LYS147

site_id	AC4
Number of Residues	5
Details	binding site for residue MG A 204

Chain	Residue
A	SER17
A	THR35
A	GNP201
A	HOH318
A	HOH321

site_id	AC5
Number of Residues	29
Details	binding site for residue GNP B 201

Chain	Residue
B	GLY12
B	GLY13
B	VAL14
B	GLY15
B	LYS16
B	SER17
B	ALA18
B	PHE28
B	VAL29
B	ASP30
B	GLU31
B	TYR32
B	PRO34
B	THR35
B	GLY60
B	ASN116
B	LYS117
B	ASP119
B	LEU120
B	SER145
B	ALA146
B	MG203
B	HOH304
B	HOH309
B	HOH311
B	HOH313
B	HOH339
B	HOH341
B	HOH357

site_id	AC6
Number of Residues	7
Details	binding site for residue 9R5 B 202

Chain	Residue
B	LYS5
B	SER39
B	ASP54
B	LEU56
B	THR74
B	GLY75
B	HOH310

site_id	AC7
Number of Residues	5
Details	binding site for residue MG B 203

Chain	Residue
B	SER17
B	THR35
B	GNP201
B	HOH309
B	HOH311

site_id	AC8
Number of Residues	25
Details	binding site for residue GNP C 201

Chain	Residue
C	TYR32
C	PRO34
C	THR35
C	GLY60
C	ASN116
C	LYS117
C	ASP119
C	LEU120
C	SER145
C	ALA146
C	MG203
C	HOH304
C	HOH310
C	HOH317
C	HOH325
C	GLY13
C	VAL14
C	GLY15
C	LYS16
C	SER17
C	ALA18
C	PHE28
C	VAL29
C	ASP30
C	GLU31

site_id	AC9
Number of Residues	4
Details	binding site for residue 9R5 C 202

Chain	Residue
C	VAL7
C	SER39
C	ASP54
C	THR74

site_id	AD1
Number of Residues	5
Details	binding site for residue MG C 203

Chain	Residue
C	SER17
C	THR35
C	GNP201
C	HOH304
C	HOH317

site_id	AD2
Number of Residues	26
Details	binding site for residue GNP D 201

Chain	Residue
D	GLY12
D	GLY13
D	VAL14
D	GLY15
D	LYS16
D	SER17
D	ALA18
D	PHE28
D	VAL29
D	ASP30
D	TYR32
D	PRO34
D	THR35
D	GLY60
D	ASN116
D	LYS117
D	ASP119
D	LEU120
D	SER145
D	ALA146
D	MG204
D	HOH303
D	HOH312
D	HOH313
D	HOH334
D	HOH343

site_id	AD3
Number of Residues	5
Details	binding site for residue 9R5 D 202

Chain	Residue
D	VAL7
D	SER39
D	ASP54
D	THR74
D	GLY75

site_id	AD4
Number of Residues	4
Details	binding site for residue 9R5 D 203

Chain	Residue
D	ARG68
D	ASP92
D	HIS95
D	GLN99

site_id	AD5
Number of Residues	5
Details	binding site for residue MG D 204

Chain	Residue
D	SER17
D	THR35
D	GNP201
D	HOH303
D	HOH313

site_id	AD6
Number of Residues	26
Details	binding site for residue GNP E 201

Chain	Residue
E	ALA11
E	GLY12
E	GLY13
E	VAL14
E	GLY15
E	LYS16
E	SER17
E	ALA18
E	PHE28
E	VAL29
E	ASP30
E	GLU31
E	TYR32
E	PRO34
E	THR35
E	GLY60
E	ASN116
E	LYS117
E	ASP119
E	LEU120
E	SER145
E	ALA146
E	MG204
E	HOH306
E	HOH313
E	HOH325

site_id	AD7
Number of Residues	8
Details	binding site for residue 9R5 E 202

Chain	Residue
E	LYS5
E	VAL7
E	SER39
E	ASP54
E	LEU56
E	TYR71
E	THR74
E	GLY75

site_id	AD8
Number of Residues	5
Details	binding site for residue 9R5 E 203

Chain	Residue
E	ARG68
E	LYS88
E	ASP92
E	TYR96
E	GLN99

site_id	AD9
Number of Residues	5
Details	binding site for residue MG E 204

Chain	Residue
E	SER17
E	THR35
E	GNP201
E	HOH306
E	HOH325

site_id	AE1
Number of Residues	26
Details	binding site for residue GNP F 201

Chain	Residue
F	GLY12
F	GLY13
F	VAL14
F	GLY15
F	LYS16
F	SER17
F	ALA18
F	PHE28
F	VAL29
F	ASP30
F	TYR32
F	PRO34
F	THR35
F	GLY60
F	ASN116
F	LYS117
F	ASP119
F	LEU120
F	SER145
F	ALA146
F	LYS147
F	MG205
F	HOH308
F	HOH311
F	HOH321
F	HOH327

site_id	AE2
Number of Residues	6
Details	binding site for residue 9R5 F 202

Chain	Residue
F	VAL7
F	SER39
F	ASP54
F	THR74
F	GLY75
F	HOH306

site_id	AE3
Number of Residues	7
Details	binding site for residue 9R5 F 203

Chain	Residue
A	ASP105
F	ARG68
F	LYS88
F	ASP92
F	HIS95
F	TYR96
F	GLN99

site_id	AE4
Number of Residues	4
Details	binding site for residue DMS F 204

Chain	Residue
D	HOH352
F	THR124
F	ASP126
F	GLN129

site_id	AE5
Number of Residues	5
Details	binding site for residue MG F 205

Chain	Residue
F	SER17
F	THR35
F	GNP201
F	HOH308
F	HOH321

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	24
Details	BINDING: BINDING => ECO:0000269\|PubMed:22431598, ECO:0000269\|PubMed:22566140

Chain	Residue	Details
A	GLY10
C	VAL29
C	ALA59
C	ASN116
D	GLY10
D	VAL29
D	ALA59
D	ASN116
E	GLY10
E	VAL29
E	ALA59
A	VAL29
E	ASN116
F	GLY10
F	VAL29
F	ALA59
F	ASN116
A	ALA59
A	ASN116
B	GLY10
B	VAL29
B	ALA59
B	ASN116
C	GLY10

site_id	SWS_FT_FI2
Number of Residues	6
Details	MOD_RES: N-acetylmethionine; in GTPase KRas; alternate => ECO:0000269\|Ref.17

Chain	Residue	Details
A	MET1
B	MET1
C	MET1
D	MET1
E	MET1
F	MET1

site_id	SWS_FT_FI3
Number of Residues	6
Details	MOD_RES: N-acetylthreonine; in GTPase KRas, N-terminally processed => ECO:0000269\|Ref.17

Chain	Residue	Details
A	THR2
B	THR2
C	THR2
D	THR2
E	THR2
F	THR2

site_id	SWS_FT_FI4
Number of Residues	6
Details	MOD_RES: N6-acetyllysine => ECO:0000269\|PubMed:22711838

Chain	Residue	Details
A	LYS104
B	LYS104
C	LYS104
D	LYS104
E	LYS104
F	LYS104

site_id	SWS_FT_FI5
Number of Residues	6
Details	CARBOHYD: (Microbial infection) O-linked (Glc) threonine; by P.sordellii toxin TcsL => ECO:0000269\|PubMed:19744486

Chain	Residue	Details
A	THR35
B	THR35
C	THR35
D	THR35
E	THR35
F	THR35

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