Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

5OCO

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	28
Details	binding site for residue GNP B 201

Chain	Residue
B	GLY12
B	ASP30
B	GLU31
B	TYR32
B	PRO34
B	THR35
B	GLY60
B	ASN116
B	LYS117
B	ASP119
B	LEU120
B	GLY13
B	SER145
B	ALA146
B	MG204
B	HOH310
B	HOH312
B	HOH323
B	HOH324
B	HOH334
B	HOH348
B	VAL14
B	GLY15
B	LYS16
B	SER17
B	ALA18
B	PHE28
B	VAL29

site_id	AC2
Number of Residues	8
Details	binding site for residue 9RK B 202

Chain	Residue
B	LYS5
B	LEU6
B	VAL7
B	GLU37
B	SER39
B	ASP54
B	TYR71
B	THR74

site_id	AC3
Number of Residues	2
Details	binding site for residue PEG B 203

Chain	Residue
B	ARG135
B	SER136

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

Chain	Residue
B	SER17
B	THR35
B	GNP201
B	HOH323
B	HOH334

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

Chain	Residue
A	GLY12
A	GLY13
A	VAL14
A	GLY15
A	LYS16
A	SER17
A	ALA18
A	PHE28
A	VAL29
A	ASP30
A	GLU31
A	TYR32
A	PRO34
A	THR35
A	GLY60
A	ASN116
A	LYS117
A	ASP119
A	LEU120
A	SER145
A	ALA146
A	MG204
A	HOH303
A	HOH325
A	HOH340
A	HOH341
A	HOH353
A	HOH355
A	HOH376

site_id	AC6
Number of Residues	11
Details	binding site for residue CIT A 202

Chain	Residue
A	ARG123
A	ASP126
A	THR127
A	HOH314
A	HOH381
A	HOH389
F	LYS88
F	GLU91
F	ASP92
F	HIS94
F	HIS95

site_id	AC7
Number of Residues	4
Details	binding site for residue CIT A 203

Chain	Residue
A	HIS95
A	GLN99
A	ARG102
A	ARG135

site_id	AC8
Number of Residues	5
Details	binding site for residue MG A 204

Chain	Residue
A	SER17
A	THR35
A	GNP201
A	HOH325
A	HOH341

site_id	AC9
Number of Residues	29
Details	binding site for residue GNP C 201

Chain	Residue
C	PHE28
C	VAL29
C	ASP30
C	GLU31
C	TYR32
C	PRO34
C	THR35
C	GLY60
C	ASN116
C	LYS117
C	ASP119
C	LEU120
C	SER145
C	ALA146
C	MG203
C	HOH302
C	HOH312
C	HOH318
C	HOH321
C	HOH332
C	HOH340
C	HOH357
C	GLY12
C	GLY13
C	VAL14
C	GLY15
C	LYS16
C	SER17
C	ALA18

site_id	AD1
Number of Residues	5
Details	binding site for residue 9RK C 202

Chain	Residue
C	VAL7
C	GLU37
C	SER39
C	TYR71
C	THR74

site_id	AD2
Number of Residues	5
Details	binding site for residue MG C 203

Chain	Residue
C	SER17
C	THR35
C	GNP201
C	HOH312
C	HOH321

site_id	AD3
Number of Residues	25
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	GLU31
D	TYR32
D	PRO34
D	THR35
D	GLY60
D	ASN116
D	LYS117
D	ASP119
D	LEU120
D	SER145
D	ALA146
D	MG204
D	HOH308
D	HOH312
D	HOH324

site_id	AD4
Number of Residues	9
Details	binding site for residue 9RK D 202

Chain	Residue
D	LYS5
D	LEU6
D	VAL7
D	GLU37
D	SER39
D	ASP54
D	LEU56
D	TYR71
D	THR74

site_id	AD5
Number of Residues	4
Details	binding site for residue CIT D 203

Chain	Residue
D	HIS95
D	GLU98
D	GLN99
D	ARG102

site_id	AD6
Number of Residues	5
Details	binding site for residue MG D 204

Chain	Residue
D	SER17
D	THR35
D	GNP201
D	HOH308
D	HOH312

site_id	AD7
Number of Residues	25
Details	binding site for residue GNP E 201

Chain	Residue
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	MG203
E	HOH307
E	HOH313
E	HOH327
E	HOH337

site_id	AD8
Number of Residues	5
Details	binding site for residue 9RK E 202

Chain	Residue
C	SER65
E	LYS5
E	GLU37
E	TYR71
E	THR74

site_id	AD9
Number of Residues	5
Details	binding site for residue MG E 203

Chain	Residue
E	SER17
E	THR35
E	GNP201
E	HOH307
E	HOH313

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	GLU31
F	TYR32
F	PRO34
F	THR35
F	GLY60
F	ASN116
F	LYS117
F	ASP119
F	LEU120
F	SER145
F	ALA146
F	MG203
F	HOH316
F	HOH318
F	HOH319
F	HOH375

site_id	AE2
Number of Residues	8
Details	binding site for residue 9RK F 202

Chain	Residue
F	LYS5
F	LEU6
F	VAL7
F	GLU37
F	SER39
F	ASP54
F	LEU56
F	THR74

site_id	AE3
Number of Residues	5
Details	binding site for residue MG F 203

Chain	Residue
F	SER17
F	THR35
F	GNP201
F	HOH316
F	HOH319

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
B	GLY10
C	VAL29
C	ALA59
C	ASN116
D	GLY10
D	VAL29
D	ALA59
D	ASN116
E	GLY10
E	VAL29
E	ALA59
B	VAL29
E	ASN116
F	GLY10
F	VAL29
F	ALA59
F	ASN116
B	ALA59
B	ASN116
A	GLY10
A	VAL29
A	ALA59
A	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
B	MET1
A	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
B	THR2
A	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
B	LYS104
A	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
B	THR35
A	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)