Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3T1G

Engineering of organophosphate hydrolase by computational design and directed evolution

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000255	biological_process	allantoin metabolic process
A	0001666	biological_process	response to hypoxia
A	0001701	biological_process	in utero embryonic development
A	0001829	biological_process	trophectodermal cell differentiation
A	0001889	biological_process	liver development
A	0001890	biological_process	placenta development
A	0002314	biological_process	germinal center B cell differentiation
A	0002467	biological_process	germinal center formation
A	0002636	biological_process	positive regulation of germinal center formation
A	0002686	biological_process	negative regulation of leukocyte migration
A	0002901	biological_process	mature B cell apoptotic process
A	0002906	biological_process	negative regulation of mature B cell apoptotic process
A	0004000	molecular_function	adenosine deaminase activity
A	0005737	cellular_component	cytoplasm
A	0005764	cellular_component	lysosome
A	0005829	cellular_component	cytosol
A	0005886	cellular_component	plasma membrane
A	0006154	biological_process	adenosine catabolic process
A	0006157	biological_process	deoxyadenosine catabolic process
A	0006196	biological_process	AMP catabolic process
A	0006915	biological_process	apoptotic process
A	0006939	biological_process	smooth muscle contraction
A	0007155	biological_process	cell adhesion
A	0008270	molecular_function	zinc ion binding
A	0009117	biological_process	nucleotide metabolic process
A	0009897	cellular_component	external side of plasma membrane
A	0009986	cellular_component	cell surface
A	0010460	biological_process	positive regulation of heart rate
A	0014074	biological_process	response to purine-containing compound
A	0016020	cellular_component	membrane
A	0016787	molecular_function	hydrolase activity
A	0019239	molecular_function	deaminase activity
A	0019722	biological_process	calcium-mediated signaling
A	0030217	biological_process	T cell differentiation
A	0030324	biological_process	lung development
A	0030890	biological_process	positive regulation of B cell proliferation
A	0031410	cellular_component	cytoplasmic vesicle
A	0032261	biological_process	purine nucleotide salvage
A	0032263	biological_process	GMP salvage
A	0032264	biological_process	IMP salvage
A	0033077	biological_process	T cell differentiation in thymus
A	0033089	biological_process	positive regulation of T cell differentiation in thymus
A	0033632	biological_process	regulation of cell-cell adhesion mediated by integrin
A	0042100	biological_process	B cell proliferation
A	0042110	biological_process	T cell activation
A	0043066	biological_process	negative regulation of apoptotic process
A	0043084	biological_process	penile erection
A	0043605	biological_process	amide catabolic process
A	0044209	biological_process	AMP salvage
A	0045580	biological_process	regulation of T cell differentiation
A	0045582	biological_process	positive regulation of T cell differentiation
A	0045987	biological_process	positive regulation of smooth muscle contraction
A	0046059	biological_process	dAMP catabolic process
A	0046061	biological_process	dATP catabolic process
A	0046085	biological_process	adenosine metabolic process
A	0046101	biological_process	hypoxanthine biosynthetic process
A	0046103	biological_process	inosine biosynthetic process
A	0046111	biological_process	xanthine biosynthetic process
A	0046632	biological_process	alpha-beta T cell differentiation
A	0046638	biological_process	positive regulation of alpha-beta T cell differentiation
A	0046872	molecular_function	metal ion binding
A	0046936	molecular_function	2'-deoxyadenosine deaminase activity
A	0048286	biological_process	lung alveolus development
A	0048541	biological_process	Peyer's patch development
A	0048566	biological_process	embryonic digestive tract development
A	0050728	biological_process	negative regulation of inflammatory response
A	0050850	biological_process	positive regulation of calcium-mediated signaling
A	0050852	biological_process	T cell receptor signaling pathway
A	0050862	biological_process	positive regulation of T cell receptor signaling pathway
A	0050870	biological_process	positive regulation of T cell activation
A	0050900	biological_process	leukocyte migration
A	0060169	biological_process	negative regulation of adenosine receptor signaling pathway
A	0060205	cellular_component	cytoplasmic vesicle lumen
A	0060407	biological_process	negative regulation of penile erection
A	0070161	cellular_component	anchoring junction
A	0070242	biological_process	thymocyte apoptotic process
A	0070244	biological_process	negative regulation of thymocyte apoptotic process
A	0070254	biological_process	mucus secretion
A	0070256	biological_process	negative regulation of mucus secretion
A	0140928	biological_process	inhibition of non-skeletal tissue mineralization

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE ZN A 353

Chain	Residue
A	HIS15
A	HIS17
A	HIS214
A	HIS238
A	ASP295
A	HOH398

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN A 354

Chain	Residue
A	GLU189
A	ZN356
A	ASP41
A	GLU45
A	GLU45

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE ZN A 355

Chain	Residue
A	ASP123
A	ASP128
A	HOH446
A	HOH448
A	HOH466
A	HOH469

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ZN A 356

Chain	Residue
A	ASP41
A	GLU45
A	ZN354

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CA A 357

Chain	Residue
A	GLU186
A	GLU217
A	PHE218
A	GLY219
A	HOH477

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Proton donor => ECO:0000305\|PubMed:8634299, ECO:0000305\|PubMed:9622483

Chain	Residue	Details
A	GLU217

site_id	SWS_FT_FI2
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269\|PubMed:1925539, ECO:0000269\|PubMed:8672487, ECO:0000269\|PubMed:8942668, ECO:0000269\|PubMed:9622483, ECO:0007744\|PDB:1A4L, ECO:0007744\|PDB:1A4M, ECO:0007744\|PDB:1FKW, ECO:0007744\|PDB:1FKX, ECO:0007744\|PDB:1UIO, ECO:0007744\|PDB:1UIP, ECO:0007744\|PDB:2ADA

Chain	Residue	Details
A	HIS15
A	HIS17
A	HIS214
A	ASP295

site_id	SWS_FT_FI3
Number of Residues	1
Details	BINDING: BINDING => ECO:0000269\|PubMed:1925539, ECO:0000269\|PubMed:8672487, ECO:0000269\|PubMed:8942668, ECO:0000269\|PubMed:9622483, ECO:0007744\|PDB:1A4L, ECO:0007744\|PDB:1A4M, ECO:0007744\|PDB:1FKW, ECO:0007744\|PDB:1FKX

Chain	Residue	Details
A	SER19

site_id	SWS_FT_FI4
Number of Residues	1
Details	BINDING: BINDING => ECO:0000269\|PubMed:1925539, ECO:0000269\|PubMed:8672487, ECO:0000269\|PubMed:8942668, ECO:0000269\|PubMed:9622483, ECO:0007744\|PDB:1A4M, ECO:0007744\|PDB:1FKX, ECO:0007744\|PDB:1UIO, ECO:0007744\|PDB:1UIP, ECO:0007744\|PDB:2ADA

Chain	Residue	Details
A	GLY184

site_id	SWS_FT_FI5
Number of Residues	1
Details	BINDING: BINDING => ECO:0000269\|PubMed:8672487, ECO:0000269\|PubMed:8942668, ECO:0007744\|PDB:1FKW, ECO:0007744\|PDB:1UIP

Chain	Residue	Details
A	ALA296

site_id	SWS_FT_FI6
Number of Residues	2
Details	SITE: Important for interaction with adenosine receptors and increasing their affinity for agonists => ECO:0000250\|UniProtKB:P00813

Chain	Residue	Details
A	GLN58
A	LEU62

site_id	SWS_FT_FI7
Number of Residues	1
Details	SITE: Important for catalytic activity => ECO:0000269\|PubMed:8942668, ECO:0000269\|PubMed:9622483

Chain	Residue	Details
A	HIS238

site_id	SWS_FT_FI8
Number of Residues	2
Details	MOD_RES: N6-acetyllysine => ECO:0000250\|UniProtKB:P00813

Chain	Residue	Details
A	LYS54
A	LYS232

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	6
Details	M-CSA 376

Chain	Residue	Details
A	HIS15	metal ligand
A	HIS17	metal ligand
A	HIS214	metal ligand
A	GLU217	proton shuttle (general acid/base)
A	HIS238	proton shuttle (general acid/base)
A	ASP295	metal ligand, steric role

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