5V2O

De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue SO4 A 101

Chain	Residue
A	ARG30
A	ARG50
A	HOH211
A	HOH238
B	ASN46

---

site_id	AC2
Number of Residues	12
Details	binding site for residue 2PE A 102

Chain	Residue
C	GLY1
C	ASP3
C	ASN19
C	SER20
C	GLY21
C	GLY22
C	HOH207
E	GLU7
A	LEU35
A	HOH242
A	HOH247
A	HOH251

---

site_id	AC3
Number of Residues	6
Details	binding site for residue TMM A 103

Chain	Residue
A	CYS11
A	THR12
A	LEU15
A	CYS31
A	CYS51
A	LEU55

---

site_id	AC4
Number of Residues	8
Details	binding site for residue SO4 B 101

Chain	Residue
A	ARG50
A	LYS53
B	ARG30
B	ARG50
B	LYS53
B	HOH201
B	HOH208
B	HOH244

---

site_id	AC5
Number of Residues	11
Details	binding site for residue 2PE B 102

Chain	Residue
B	GLY1
B	GLY2
B	ASP3
B	ASN19
B	SER20
B	GLY21
B	GLY22
B	HOH228
B	HOH230
D	LEU35
D	ASN36

---

site_id	AC6
Number of Residues	3
Details	binding site for residue SO4 C 101

Chain	Residue
C	ARG30
C	ARG50
C	HOH203

---

site_id	AC7
Number of Residues	10
Details	binding site for residue GOL C 102

Chain	Residue
B	GLY1
B	ASN59
B	SER60
C	ASN59
C	HOH202
C	HOH206
E	ASN46
E	ALA49
E	ARG50
E	LYS53

---

site_id	AC8
Number of Residues	14
Details	binding site for residue 2PE C 103

Chain	Residue
A	GLY1
A	GLY2
A	ASP3
A	ASN19
A	SER20
A	GLY21
A	GLY22
A	ASP23
A	HOH221
A	HOH240
C	LEU35
C	ASN36
C	HOH233
F	ASP3

---

site_id	AC9
Number of Residues	5
Details	binding site for residue SO4 D 101

Chain	Residue
D	ASN26
D	ARG30
D	ARG50
D	HOH223
D	HOH244

---

site_id	AD1
Number of Residues	8
Details	binding site for residue GOL D 102

Chain	Residue
A	ASN59
A	SER60
D	ASN59
D	HOH205
D	HOH208
D	HOH237
F	ARG50
F	LYS53

---

site_id	AD2
Number of Residues	12
Details	binding site for residue 2PE D 103

Chain	Residue
B	LEU35
D	GLY1
D	ASP3
D	ASN19
D	SER20
D	GLY21
D	GLY22
D	HOH201
D	HOH231
D	HOH235
D	HOH245
F	ILE8

---

site_id	AD3
Number of Residues	4
Details	binding site for residue SO4 E 101

Chain	Residue
E	GLY42
E	ASP43
E	ASN46
E	ARG50

---

site_id	AD4
Number of Residues	8
Details	binding site for residue GOL E 102

Chain	Residue
E	GLY21
E	LEU24
E	ALA25
E	HOH201
E	HOH220
E	HOH240
F	HOH212
A	HOH219

---

site_id	AD5
Number of Residues	2
Details	binding site for residue SO4 F 101

Chain	Residue
F	ARG10
F	LYS13

---

site_id	AD6
Number of Residues	5
Details	binding site for residue SO4 F 102

Chain	Residue
E	ASP43
E	LEU44
F	ASN26
F	ALA29
F	ARG30

---

site_id	AD7
Number of Residues	11
Details	binding site for Di-peptide TMM B 103 and CYS B 11

Chain	Residue
B	GLU7
B	ILE8
B	ALA9
B	ARG10
B	THR12
B	LYS13
B	LEU14
B	LEU15
B	CYS31
B	CYS51
B	LEU55

---

site_id	AD8
Number of Residues	13
Details	binding site for Di-peptide TMM B 103 and CYS B 31

Chain	Residue
B	CYS11
B	THR12
B	LEU15
B	GLU27
B	ILE28
B	ALA29
B	ARG30
B	THR32
B	LYS33
B	LEU34
B	LEU35
B	CYS51
B	LEU55

---

site_id	AD9
Number of Residues	13
Details	binding site for Di-peptide TMM B 103 and CYS B 51

Chain	Residue
B	CYS11
B	THR12
B	LEU15
B	ARG30
B	CYS31
B	GLU47
B	ILE48
B	ALA49
B	ARG50
B	THR52
B	LYS53
B	LEU54
B	LEU55

---

site_id	AE1
Number of Residues	12
Details	binding site for Di-peptide TMM C 104 and CYS C 11

Chain	Residue
C	GLU7
C	ILE8
C	ALA9
C	ARG10
C	THR12
C	LYS13
C	LEU14
C	LEU15
C	CYS31
C	CYS51
C	LEU55
C	LEU58

---

site_id	AE2
Number of Residues	12
Details	binding site for Di-peptide TMM C 104 and CYS C 31

Chain	Residue
C	CYS11
C	THR12
C	GLU27
C	ILE28
C	ALA29
C	ARG30
C	THR32
C	LYS33
C	LEU34
C	LEU35
C	CYS51
C	LEU55

---

site_id	AE3
Number of Residues	11
Details	binding site for Di-peptide TMM C 104 and CYS C 51

Chain	Residue
C	CYS11
C	THR12
C	CYS31
C	GLU47
C	ILE48
C	ALA49
C	ARG50
C	THR52
C	LYS53
C	LEU54
C	LEU55

---

site_id	AE4
Number of Residues	11
Details	binding site for Di-peptide TMM D 104 and CYS D 31

Chain	Residue
D	CYS11
D	THR12
D	GLU27
D	ILE28
D	ALA29
D	ARG30
D	THR32
D	LYS33
D	LEU34
D	LEU35
D	CYS51

---

site_id	AE5
Number of Residues	11
Details	binding site for Di-peptide TMM D 104 and CYS D 51

Chain	Residue
D	CYS11
D	THR12
D	CYS31
D	GLU47
D	ILE48
D	ALA49
D	ARG50
D	THR52
D	LYS53
D	LEU54
D	LEU55

---

site_id	AE6
Number of Residues	11
Details	binding site for Di-peptide TMM D 104 and CYS D 11

Chain	Residue
D	GLU7
D	ILE8
D	ALA9
D	ARG10
D	THR12
D	LYS13
D	LEU14
D	LEU15
D	CYS31
D	CYS51
D	LEU58

---

site_id	AE7
Number of Residues	13
Details	binding site for Di-peptide TMM E 103 and CYS E 31

Chain	Residue
E	ALA9
E	CYS11
E	GLU27
E	ILE28
E	ALA29
E	ARG30
E	THR32
E	LYS33
E	LEU34
E	LEU35
E	CYS51
E	THR52
E	LEU55

---

site_id	AE8
Number of Residues	11
Details	binding site for Di-peptide TMM E 103 and CYS E 51

Chain	Residue
E	ALA9
E	CYS11
E	CYS31
E	GLU47
E	ILE48
E	ALA49
E	ARG50
E	THR52
E	LYS53
E	LEU54
E	LEU55

---

site_id	AE9
Number of Residues	11
Details	binding site for Di-peptide TMM E 103 and CYS E 11

Chain	Residue
E	ALA5
E	ALA9
E	ARG10
E	THR12
E	LYS13
E	LEU14
E	LEU15
E	CYS31
E	CYS51
E	THR52
E	LEU55

---

site_id	AF1
Number of Residues	12
Details	binding site for Di-peptide TMM F 103 and CYS F 31

Chain	Residue
F	ALA9
F	CYS11
F	GLU27
F	ILE28
F	ALA29
F	ARG30
F	THR32
F	LYS33
F	LEU34
F	LEU35
F	CYS51
F	THR52

---

site_id	AF2
Number of Residues	11
Details	binding site for Di-peptide TMM F 103 and CYS F 51

Chain	Residue
F	ALA9
F	CYS11
F	CYS31
F	GLU47
F	ILE48
F	ALA49
F	ARG50
F	THR52
F	LYS53
F	LEU54
F	LEU55

---

site_id	AF3
Number of Residues	10
Details	binding site for Di-peptide TMM F 103 and CYS F 11

Chain	Residue
F	ALA5
F	ALA9
F	ARG10
F	THR12
F	LYS13
F	LEU14
F	LEU15
F	CYS31
F	CYS51
F	THR52

---