3O4P

DFPase at 0.85 Angstrom resolution (H atoms included)

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005509	molecular_function	calcium ion binding
A	0016787	molecular_function	hydrolase activity
A	0046872	molecular_function	metal ion binding
A	0047862	molecular_function	diisopropyl-fluorophosphatase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 401

Chain	Residue
A	GLU37
A	GLY312
A	ILE313
A	PHE314
A	DXE442
A	HOH619

---

site_id	AC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL A 403

Chain	Residue
A	ASP143
A	LYS310
A	HOH559
A	HOH716
A	HOH728
A	PRO8
A	LEU9
A	PHE10

---

site_id	AC3
Number of Residues	13
Details	BINDING SITE FOR RESIDUE MES A 411

Chain	Residue
A	GLU7
A	LYS43
A	PRO44
A	ASN67
A	GLY68
A	TYR69
A	ARG91
A	ARG264
A	PHE311
A	ME2471
A	HOH508
A	HOH628
A	HOH728

---

site_id	AC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE MES A 412

Chain	Residue
A	GLU65
A	THR102
A	PHE103
A	GLN258
A	HOH598
A	HOH687
A	HOH830
A	HOH1129

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 421

Chain	Residue
A	LYS57
A	VAL167
A	ASP168
A	ILE211
A	MXE451
A	HOH859

---

site_id	AC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE EDO A 422

Chain	Residue
A	PHE86
A	PHE124
A	PHE158
A	THR159
A	THR160
A	PEG461
A	HOH517
A	HOH692
A	HOH702
A	HOH858
A	HOH979

---

site_id	AC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 423

Chain	Residue
A	ARG115
A	GLU138
A	ASN289
A	TRP293
A	HOH516
A	HOH617
A	HOH959

---

site_id	AC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 424

Chain	Residue
A	PRO196
A	LYS198
A	THR223
A	HIS224
A	PGE433
A	HOH647
A	HOH970

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 425

Chain	Residue
A	HIS219
A	ILE220
A	PRO221
A	GLN258
A	HOH876

---

site_id	BC1
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO A 426

Chain	Residue
A	MET148
A	ASP184
A	GLU225
A	PHE314
A	PGE433
A	HOH581
A	HOH906
A	HOH1001

---

site_id	BC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 427

Chain	Residue
A	GLY256
A	GLY257
A	GLN258
A	LYS260
A	PEG462
A	HOH877

---

site_id	BC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 428

Chain	Residue
A	GLU37
A	HOH1082
A	HOH1125

---

site_id	BC4
Number of Residues	12
Details	BINDING SITE FOR RESIDUE PGE A 433

Chain	Residue
A	HOH1103
A	MET148
A	GLN172
A	ASP184
A	PRO196
A	THR197
A	EDO424
A	EDO426
A	HOH644
A	HOH826
A	HOH970
A	HOH1102

---

site_id	BC5
Number of Residues	12
Details	BINDING SITE FOR RESIDUE PGE A 434

Chain	Residue
A	ILE106
A	PHE158
A	GLY162
A	GLN163
A	THR279
A	LYS280
A	THR281
A	GLU296
A	HOH521
A	HOH544
A	HOH685
A	HOH735

---

site_id	BC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DXE A 442

Chain	Residue
A	TRP244
A	LYS269
A	HIS287
A	GOL401
A	HOH734

---

site_id	BC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE DXE A 443

Chain	Residue
A	PRO8
A	LYS280
A	GLU296
A	TRP297
A	PEG461
A	HOH532
A	HOH770
A	HOH893

---

site_id	BC8
Number of Residues	9
Details	BINDING SITE FOR RESIDUE MXE A 451

Chain	Residue
A	LYS58
A	THR59
A	ASN213
A	LYS214
A	EDO421
A	HOH569
A	HOH768
A	HOH859
A	HOH923

---

site_id	BC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE MXE A 452

Chain	Residue
A	LYS151
A	THR169
A	ALA170
A	PHE171
A	GLU194
A	LYS214
A	HOH531

---

site_id	CC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE PEG A 461

Chain	Residue
A	GLN84
A	ILE106
A	LYS280
A	EDO422
A	DXE443
A	HOH639
A	HOH702
A	HOH832
A	HOH858

---

site_id	CC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE PEG A 462

Chain	Residue
A	LYS63
A	GLU65
A	ASP255
A	GLY256
A	GLY257
A	EDO427
A	HOH573
A	HOH629
A	HOH844

---

site_id	CC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE ME2 A 471

Chain	Residue
A	VAL5
A	GLU7
A	HIS248
A	ARG264
A	MES411
A	HOH976

---

site_id	CC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE CA A 491

Chain	Residue
A	GLU21
A	ASN120
A	ASN175
A	ASP229
A	HOH502
A	HOH524
A	HOH604

---

site_id	CC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 492

Chain	Residue
A	ASP232
A	LEU273
A	HIS274
A	HOH509
A	HOH615
A	HOH623

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PubMed","id":"15966726","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	Binding site: {"evidences":[{"evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11435114","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14501113","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	6
Details	M-CSA 686

Chain	Residue	Details
A	GLU21	increase nucleophilicity, metal ligand, proton acceptor
A	GLU37	electrostatic stabiliser, increase basicity
A	ASN120	metal ligand
A	ASN175	metal ligand
A	ASP229	covalently attached, electrofuge, electrophile, increase nucleophilicity, metal ligand, nucleophile, proton acceptor
A	HIS287	increase nucleophilicity, proton acceptor

---