1GTZ

Structure of STREPTOMYCES COELICOLOR TYPE II DEHYDROQUINASE R23A MUTANT IN COMPLEX WITH DEHYDROSHIKIMATE

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003855	molecular_function	3-dehydroquinate dehydratase activity
A	0008652	biological_process	amino acid biosynthetic process
A	0009073	biological_process	aromatic amino acid family biosynthetic process
A	0009423	biological_process	chorismate biosynthetic process
A	0016829	molecular_function	lyase activity
A	0019631	biological_process	quinate catabolic process
B	0003855	molecular_function	3-dehydroquinate dehydratase activity
B	0008652	biological_process	amino acid biosynthetic process
B	0009073	biological_process	aromatic amino acid family biosynthetic process
B	0009423	biological_process	chorismate biosynthetic process
B	0016829	molecular_function	lyase activity
B	0019631	biological_process	quinate catabolic process
C	0003855	molecular_function	3-dehydroquinate dehydratase activity
C	0008652	biological_process	amino acid biosynthetic process
C	0009073	biological_process	aromatic amino acid family biosynthetic process
C	0009423	biological_process	chorismate biosynthetic process
C	0016829	molecular_function	lyase activity
C	0019631	biological_process	quinate catabolic process
D	0003855	molecular_function	3-dehydroquinate dehydratase activity
D	0008652	biological_process	amino acid biosynthetic process
D	0009073	biological_process	aromatic amino acid family biosynthetic process
D	0009423	biological_process	chorismate biosynthetic process
D	0016829	molecular_function	lyase activity
D	0019631	biological_process	quinate catabolic process
E	0003855	molecular_function	3-dehydroquinate dehydratase activity
E	0008652	biological_process	amino acid biosynthetic process
E	0009073	biological_process	aromatic amino acid family biosynthetic process
E	0009423	biological_process	chorismate biosynthetic process
E	0016829	molecular_function	lyase activity
E	0019631	biological_process	quinate catabolic process
F	0003855	molecular_function	3-dehydroquinate dehydratase activity
F	0008652	biological_process	amino acid biosynthetic process
F	0009073	biological_process	aromatic amino acid family biosynthetic process
F	0009423	biological_process	chorismate biosynthetic process
F	0016829	molecular_function	lyase activity
F	0019631	biological_process	quinate catabolic process
G	0003855	molecular_function	3-dehydroquinate dehydratase activity
G	0008652	biological_process	amino acid biosynthetic process
G	0009073	biological_process	aromatic amino acid family biosynthetic process
G	0009423	biological_process	chorismate biosynthetic process
G	0016829	molecular_function	lyase activity
G	0019631	biological_process	quinate catabolic process
H	0003855	molecular_function	3-dehydroquinate dehydratase activity
H	0008652	biological_process	amino acid biosynthetic process
H	0009073	biological_process	aromatic amino acid family biosynthetic process
H	0009423	biological_process	chorismate biosynthetic process
H	0016829	molecular_function	lyase activity
H	0019631	biological_process	quinate catabolic process
I	0003855	molecular_function	3-dehydroquinate dehydratase activity
I	0008652	biological_process	amino acid biosynthetic process
I	0009073	biological_process	aromatic amino acid family biosynthetic process
I	0009423	biological_process	chorismate biosynthetic process
I	0016829	molecular_function	lyase activity
I	0019631	biological_process	quinate catabolic process
J	0003855	molecular_function	3-dehydroquinate dehydratase activity
J	0008652	biological_process	amino acid biosynthetic process
J	0009073	biological_process	aromatic amino acid family biosynthetic process
J	0009423	biological_process	chorismate biosynthetic process
J	0016829	molecular_function	lyase activity
J	0019631	biological_process	quinate catabolic process
K	0003855	molecular_function	3-dehydroquinate dehydratase activity
K	0008652	biological_process	amino acid biosynthetic process
K	0009073	biological_process	aromatic amino acid family biosynthetic process
K	0009423	biological_process	chorismate biosynthetic process
K	0016829	molecular_function	lyase activity
K	0019631	biological_process	quinate catabolic process
L	0003855	molecular_function	3-dehydroquinate dehydratase activity
L	0008652	biological_process	amino acid biosynthetic process
L	0009073	biological_process	aromatic amino acid family biosynthetic process
L	0009423	biological_process	chorismate biosynthetic process
L	0016829	molecular_function	lyase activity
L	0019631	biological_process	quinate catabolic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	11
Details	BINDING SITE FOR RESIDUE DHK A1162

Chain	Residue
A	TYR28
A	HOH2013
B	ASP92
A	ASN79
A	ALA81
A	ALA82
A	HIS85
A	HIS106
A	ILE107
A	SER108
A	ARG117

---

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE TRS A1152

Chain	Residue
A	GLU59
A	THR86
A	SER87
B	GLU59
B	THR86
B	SER87
C	GLU59
C	THR86
C	SER87

---

site_id	AC3
Number of Residues	11
Details	BINDING SITE FOR RESIDUE DHK B1162

Chain	Residue
B	TYR28
B	ASN79
B	ALA81
B	ALA82
B	HIS85
B	HIS106
B	ILE107
B	SER108
B	ARG117
B	HOH2116
C	ASP92

---

site_id	AC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE DHK C1162

Chain	Residue
A	ASP92
C	TYR28
C	ASN79
C	ALA81
C	ALA82
C	HIS85
C	ILE107
C	SER108
C	ARG117
C	HOH2093

---

site_id	AC5
Number of Residues	10
Details	BINDING SITE FOR RESIDUE DHK D1162

Chain	Residue
D	TYR28
D	ASN79
D	ALA81
D	ALA82
D	HIS85
D	ILE107
D	SER108
D	ARG117
D	HOH2014
E	ASP92

---

site_id	AC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE TRS D1152

Chain	Residue
D	GLU59
D	THR86
D	SER87
E	GLU59
E	THR86
E	SER87
F	GLU59
F	THR86
F	SER87

---

site_id	AC7
Number of Residues	11
Details	BINDING SITE FOR RESIDUE DHK E1162

Chain	Residue
E	TYR28
E	ASN79
E	ALA81
E	ALA82
E	HIS85
E	HIS106
E	ILE107
E	SER108
E	ARG117
E	HOH2163
F	ASP92

---

site_id	AC8
Number of Residues	11
Details	BINDING SITE FOR RESIDUE DHK F1162

Chain	Residue
D	ASP92
F	TYR28
F	ASN79
F	ALA81
F	ALA82
F	HIS85
F	HIS106
F	ILE107
F	SER108
F	ARG117
F	HOH2009

---

site_id	AC9
Number of Residues	10
Details	BINDING SITE FOR RESIDUE DHK G1162

Chain	Residue
G	TYR28
G	ASN79
G	ALA81
G	ALA82
G	HIS85
G	ILE107
G	SER108
G	ARG117
G	HOH2015
H	ASP92

---

site_id	BC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE TRS G1153

Chain	Residue
I	THR86
I	SER87
G	GLU59
G	THR86
G	SER87
H	GLU59
H	THR86
H	SER87
I	GLU59

---

site_id	BC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE DHK H1162

Chain	Residue
H	TYR28
H	ASN79
H	ALA81
H	ALA82
H	HIS85
H	HIS106
H	ILE107
H	SER108
H	ARG117
H	HOH2012
I	ASP92

---

site_id	BC3
Number of Residues	11
Details	BINDING SITE FOR RESIDUE DHK I1162

Chain	Residue
G	ASP92
I	TYR28
I	ASN79
I	ALA81
I	ALA82
I	HIS85
I	HIS106
I	ILE107
I	SER108
I	ARG117
I	HOH2012

---

site_id	BC4
Number of Residues	11
Details	BINDING SITE FOR RESIDUE DHK J1162

Chain	Residue
J	TYR28
J	ASN79
J	ALA81
J	ALA82
J	HIS85
J	HIS106
J	ILE107
J	SER108
J	ARG117
J	HOH2009
K	ASP92

---

site_id	BC5
Number of Residues	9
Details	BINDING SITE FOR RESIDUE TRS J1152

Chain	Residue
J	GLU59
J	THR86
J	SER87
K	GLU59
K	THR86
K	SER87
L	GLU59
L	THR86
L	SER87

---

site_id	BC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE DHK K1162

Chain	Residue
K	TYR28
K	ASN79
K	ALA81
K	ALA82
K	HIS85
K	HIS106
K	ILE107
K	SER108
K	ARG117
K	HOH2008
L	ASP92

---

site_id	BC7
Number of Residues	10
Details	BINDING SITE FOR RESIDUE DHK L1162

Chain	Residue
J	ASP92
L	TYR28
L	ASN79
L	ALA81
L	ALA82
L	HIS85
L	ILE107
L	SER108
L	ARG117
L	HOH2004

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	12
Details	Active site: {"description":"Proton acceptor"}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	12
Details	Active site: {"description":"Proton donor"}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	60
Details	Binding site: {}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	12
Details	Site: {"description":"Transition state stabilizer"}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
A	PRO15	activator, hydrogen bond acceptor, steric role
A	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
A	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	ASN79	hydrogen bond acceptor, steric role
A	ALA82	activator, hydrogen bond donor, steric role
A	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
A	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA10
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
J	PRO15	activator, hydrogen bond acceptor, steric role
J	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
J	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
J	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
J	ASN79	hydrogen bond acceptor, steric role
J	ALA82	activator, hydrogen bond donor, steric role
J	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
J	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
J	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA11
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
K	PRO15	activator, hydrogen bond acceptor, steric role
K	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
K	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
K	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
K	ASN79	hydrogen bond acceptor, steric role
K	ALA82	activator, hydrogen bond donor, steric role
K	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
K	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
K	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA12
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
L	PRO15	activator, hydrogen bond acceptor, steric role
L	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
L	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
L	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
L	ASN79	hydrogen bond acceptor, steric role
L	ALA82	activator, hydrogen bond donor, steric role
L	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
L	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
L	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA2
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
B	PRO15	activator, hydrogen bond acceptor, steric role
B	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
B	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	ASN79	hydrogen bond acceptor, steric role
B	ALA82	activator, hydrogen bond donor, steric role
B	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
B	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA3
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
C	PRO15	activator, hydrogen bond acceptor, steric role
C	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
C	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
C	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
C	ASN79	hydrogen bond acceptor, steric role
C	ALA82	activator, hydrogen bond donor, steric role
C	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
C	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
C	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA4
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
D	PRO15	activator, hydrogen bond acceptor, steric role
D	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
D	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
D	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
D	ASN79	hydrogen bond acceptor, steric role
D	ALA82	activator, hydrogen bond donor, steric role
D	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
D	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
D	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA5
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
E	PRO15	activator, hydrogen bond acceptor, steric role
E	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
E	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
E	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
E	ASN79	hydrogen bond acceptor, steric role
E	ALA82	activator, hydrogen bond donor, steric role
E	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
E	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
E	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA6
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
F	PRO15	activator, hydrogen bond acceptor, steric role
F	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
F	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
F	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
F	ASN79	hydrogen bond acceptor, steric role
F	ALA82	activator, hydrogen bond donor, steric role
F	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
F	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
F	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA7
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
G	PRO15	activator, hydrogen bond acceptor, steric role
G	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
G	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
G	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
G	ASN79	hydrogen bond acceptor, steric role
G	ALA82	activator, hydrogen bond donor, steric role
G	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
G	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
G	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA8
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
H	PRO15	activator, hydrogen bond acceptor, steric role
H	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
H	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
H	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
H	ASN79	hydrogen bond acceptor, steric role
H	ALA82	activator, hydrogen bond donor, steric role
H	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
H	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
H	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---

site_id	MCSA9
Number of Residues	9
Details	M-CSA 55

Chain	Residue	Details
I	PRO15	activator, hydrogen bond acceptor, steric role
I	ASN16	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
I	ALA23	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction
I	TYR28	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
I	ASN79	hydrogen bond acceptor, steric role
I	ALA82	activator, hydrogen bond donor, steric role
I	GLU104	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
I	HIS106	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
I	ARG113	activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction

---