Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3A17

Crystal Structure of Aldoxime Dehydratase (OxdRE) in Complex with Butyraldoxime (Co-crystal)

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0016829	molecular_function	lyase activity
A	0046872	molecular_function	metal ion binding
B	0016829	molecular_function	lyase activity
B	0046872	molecular_function	metal ion binding
C	0016829	molecular_function	lyase activity
C	0046872	molecular_function	metal ion binding
D	0016829	molecular_function	lyase activity
D	0046872	molecular_function	metal ion binding
E	0016829	molecular_function	lyase activity
E	0046872	molecular_function	metal ion binding
F	0016829	molecular_function	lyase activity
F	0046872	molecular_function	metal ion binding
G	0016829	molecular_function	lyase activity
G	0046872	molecular_function	metal ion binding
H	0016829	molecular_function	lyase activity
H	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	25
Details	BINDING SITE FOR RESIDUE HEM A 354

Chain	Residue
A	PHE27
A	SER219
A	ILE238
A	LEU242
A	MET246
A	ASN279
A	LEU289
A	TRP292
A	SER293
A	HIS299
A	ILE302
A	LEU145
A	PHE303
A	PHE306
A	LEU318
A	BXO355
A	HOH363
A	HOH397
A	HIS169
A	GLY170
A	TYR171
A	TRP172
A	GLY173
A	SER174
A	MET175

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE BXO A 355

Chain	Residue
A	MET29
A	SER219
A	TYR319
A	HIS320
A	HEM354

site_id	AC3
Number of Residues	25
Details	BINDING SITE FOR RESIDUE HEM B 354

Chain	Residue
B	PHE27
B	LEU145
B	HIS169
B	GLY170
B	TYR171
B	TRP172
B	GLY173
B	SER174
B	MET175
B	SER219
B	GLN221
B	MET246
B	ASN279
B	LEU289
B	TRP292
B	SER293
B	HIS299
B	ILE302
B	PHE303
B	PHE306
B	LEU318
B	BXO355
B	HOH357
B	HOH367
B	HOH496

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE BXO B 355

Chain	Residue
B	MET29
B	LEU145
B	SER219
B	TYR319
B	HIS320
B	HEM354

site_id	AC5
Number of Residues	23
Details	BINDING SITE FOR RESIDUE HEM C 354

Chain	Residue
C	PHE27
C	LEU145
C	HIS169
C	GLY170
C	TYR171
C	TRP172
C	GLY173
C	SER174
C	MET175
C	SER219
C	ILE238
C	LEU242
C	MET246
C	ASN279
C	LEU289
C	TRP292
C	SER293
C	HIS299
C	ILE302
C	PHE303
C	PHE306
C	BXO355
C	HOH378

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE BXO C 355

Chain	Residue
C	MET29
C	LEU145
C	SER219
C	TYR319
C	HIS320
C	HEM354

site_id	AC7
Number of Residues	25
Details	BINDING SITE FOR RESIDUE HEM D 354

Chain	Residue
D	SER219
D	GLN221
D	MET246
D	ASN279
D	LEU289
D	TRP292
D	SER293
D	HIS299
D	ILE302
D	PHE303
D	PHE306
D	LEU318
D	BXO355
D	HOH358
D	HOH372
D	HOH390
D	PHE27
D	LEU145
D	HIS169
D	GLY170
D	TYR171
D	TRP172
D	GLY173
D	SER174
D	MET175

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE BXO D 355

Chain	Residue
D	MET29
D	LEU145
D	SER219
D	TYR319
D	HIS320
D	HEM354

site_id	AC9
Number of Residues	25
Details	BINDING SITE FOR RESIDUE HEM E 354

Chain	Residue
E	PHE27
E	LEU145
E	HIS169
E	GLY170
E	TYR171
E	TRP172
E	GLY173
E	SER174
E	MET175
E	SER219
E	ILE238
E	LEU242
E	MET246
E	ASN279
E	LEU289
E	TRP292
E	SER293
E	HIS299
E	ILE302
E	PHE303
E	PHE306
E	LEU318
E	BXO355
E	HOH365
E	HOH375

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE BXO E 355

Chain	Residue
E	MET29
E	SER219
E	TYR319
E	HIS320
E	HEM354

site_id	BC2
Number of Residues	25
Details	BINDING SITE FOR RESIDUE HEM F 354

Chain	Residue
F	PHE27
F	LEU145
F	HIS169
F	GLY170
F	TYR171
F	TRP172
F	GLY173
F	SER174
F	MET175
F	SER219
F	GLN221
F	LEU242
F	MET246
F	ASN279
F	LEU289
F	SER293
F	HIS299
F	ILE302
F	PHE303
F	PHE306
F	LEU318
F	BXO355
F	HOH356
F	HOH366
F	HOH382

site_id	BC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE BXO F 355

Chain	Residue
F	MET29
F	SER219
F	TYR319
F	HIS320
F	HEM354

site_id	BC4
Number of Residues	23
Details	BINDING SITE FOR RESIDUE HEM G 354

Chain	Residue
G	PHE27
G	LEU145
G	HIS169
G	GLY170
G	TYR171
G	TRP172
G	GLY173
G	SER174
G	MET175
G	ILE217
G	SER219
G	ILE238
G	LEU242
G	MET246
G	ASN279
G	LEU289
G	TRP292
G	SER293
G	HIS299
G	PHE303
G	PHE306
G	BXO355
G	HOH365

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE BXO G 355

Chain	Residue
G	MET29
G	SER219
G	TYR319
G	HIS320
G	HEM354

site_id	BC6
Number of Residues	25
Details	BINDING SITE FOR RESIDUE HEM H 354

Chain	Residue
H	PHE27
H	LEU145
H	HIS169
H	GLY170
H	TYR171
H	TRP172
H	GLY173
H	SER174
H	MET175
H	SER219
H	GLN221
H	LEU242
H	MET246
H	ASN279
H	LEU289
H	TRP292
H	SER293
H	HIS299
H	ILE302
H	PHE303
H	PHE306
H	LEU318
H	BXO355
H	HOH356
H	HOH374

site_id	BC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE BXO H 355

Chain	Residue
H	MET29
H	LEU145
H	SER219
H	TYR319
H	HIS320
H	HEM354

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	8
Details	Active site: {"evidences":[{"source":"PubMed","id":"19740758","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	16
Details	Binding site: {"evidences":[{"source":"PubMed","id":"19740758","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"3A16","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A17","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A18","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	8
Details	Binding site: {"description":"axial binding residue","evidences":[{"source":"PubMed","id":"19740758","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3A15","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A16","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A17","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A18","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	6
Details	M-CSA 361

Chain	Residue	Details
A	GLU143	hydrogen bond acceptor, steric role
A	ARG178	hydrogen bond donor, steric role
A	SER219	hydrogen bond acceptor, steric role
A	HIS299	metal ligand, steric role
A	PHE306	steric role
A	HIS320	activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor

site_id	MCSA2
Number of Residues	6
Details	M-CSA 361

Chain	Residue	Details
B	GLU143	hydrogen bond acceptor, steric role
B	ARG178	hydrogen bond donor, steric role
B	SER219	hydrogen bond acceptor, steric role
B	HIS299	metal ligand, steric role
B	PHE306	steric role
B	HIS320	activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor

site_id	MCSA3
Number of Residues	6
Details	M-CSA 361

Chain	Residue	Details
C	GLU143	hydrogen bond acceptor, steric role
C	ARG178	hydrogen bond donor, steric role
C	SER219	hydrogen bond acceptor, steric role
C	HIS299	metal ligand, steric role
C	PHE306	steric role
C	HIS320	activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor

site_id	MCSA4
Number of Residues	6
Details	M-CSA 361

Chain	Residue	Details
D	GLU143	hydrogen bond acceptor, steric role
D	ARG178	hydrogen bond donor, steric role
D	SER219	hydrogen bond acceptor, steric role
D	HIS299	metal ligand, steric role
D	PHE306	steric role
D	HIS320	activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor

site_id	MCSA5
Number of Residues	6
Details	M-CSA 361

Chain	Residue	Details
E	GLU143	hydrogen bond acceptor, steric role
E	ARG178	hydrogen bond donor, steric role
E	SER219	hydrogen bond acceptor, steric role
E	HIS299	metal ligand, steric role
E	PHE306	steric role
E	HIS320	activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor

site_id	MCSA6
Number of Residues	6
Details	M-CSA 361

Chain	Residue	Details
F	GLU143	hydrogen bond acceptor, steric role
F	ARG178	hydrogen bond donor, steric role
F	SER219	hydrogen bond acceptor, steric role
F	HIS299	metal ligand, steric role
F	PHE306	steric role
F	HIS320	activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor

site_id	MCSA7
Number of Residues	6
Details	M-CSA 361

Chain	Residue	Details
G	GLU143	hydrogen bond acceptor, steric role
G	ARG178	hydrogen bond donor, steric role
G	SER219	hydrogen bond acceptor, steric role
G	HIS299	metal ligand, steric role
G	PHE306	steric role
G	HIS320	activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor

site_id	MCSA8
Number of Residues	6
Details	M-CSA 361

Chain	Residue	Details
H	GLU143	hydrogen bond acceptor, steric role
H	ARG178	hydrogen bond donor, steric role
H	SER219	hydrogen bond acceptor, steric role
H	HIS299	metal ligand, steric role
H	PHE306	steric role
H	HIS320	activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor

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