6QF3

X-Ray structure of Thermolysin soaked with sodium aspartate on a silicon chip

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004222	molecular_function	metalloendopeptidase activity
A	0006508	biological_process	proteolysis

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	binding site for residue ZN A 401

Chain	Residue
A	HIS142
A	HIS146
A	GLU166
A	ASP427

---

site_id	AC2
Number of Residues	6
Details	binding site for residue CA A 402

Chain	Residue
A	HOH665
A	ASP138
A	GLU177
A	ASP185
A	GLU187
A	GLU190

---

site_id	AC3
Number of Residues	6
Details	binding site for residue CA A 403

Chain	Residue
A	GLU177
A	ASN183
A	ASP185
A	GLU190
A	HOH572
A	HOH587

---

site_id	AC4
Number of Residues	6
Details	binding site for residue CA A 404

Chain	Residue
A	ASP57
A	ASP59
A	GLN61
A	HOH597
A	HOH629
A	HOH844

---

site_id	AC5
Number of Residues	6
Details	binding site for residue CA A 405

Chain	Residue
A	TYR193
A	THR194
A	ILE197
A	ASP200
A	HOH565
A	HOH829

---

site_id	AC6
Number of Residues	14
Details	binding site for residue P33 A 406

Chain	Residue
A	THR293
A	THR293
A	ASP294
A	ASP294
A	TYR296
A	TYR296
A	GLY297
A	GLY297
A	HOH510
A	HOH510
A	HOH590
A	HOH590
A	HOH662
A	HOH662

---

site_id	AC7
Number of Residues	7
Details	binding site for residue NA A 407

Chain	Residue
A	TYR211
A	EDO419
A	HOH525
A	HOH541
A	HOH688
A	HOH842
A	HOH866

---

site_id	AC8
Number of Residues	6
Details	binding site for residue NA A 408

Chain	Residue
A	PHE114
A	TRP115
A	GLU143
A	HIS146
A	EDO421
A	ASP427

---

site_id	AC9
Number of Residues	4
Details	binding site for residue NA A 409

Chain	Residue
A	THR276
A	SER279
A	GLN283
A	HOH737

---

site_id	AD1
Number of Residues	4
Details	binding site for residue NA A 410

Chain	Residue
A	HIS146
A	ASP150
A	ASN165
A	EDO421

---

site_id	AD2
Number of Residues	7
Details	binding site for residue EDO A 411

Chain	Residue
A	ASN96
A	ASP185
A	GLU187
A	GLU190
A	GLY199
A	HOH569
A	HOH613

---

site_id	AD3
Number of Residues	6
Details	binding site for residue EDO A 412

Chain	Residue
A	GLY248
A	VAL255
A	GLN273
A	LEU275
A	HOH600
A	HOH810

---

site_id	AD4
Number of Residues	5
Details	binding site for residue EDO A 413

Chain	Residue
A	GLY3
A	THR4
A	TYR28
A	ASN60
A	HOH552

---

site_id	AD5
Number of Residues	4
Details	binding site for residue EDO A 414

Chain	Residue
A	ILE1
A	ALA209
A	LYS210
A	GLY212

---

site_id	AD6
Number of Residues	6
Details	binding site for residue EDO A 415

Chain	Residue
A	THR152
A	GLN246
A	THR272
A	HOH554
A	HOH600
A	HOH725

---

site_id	AD7
Number of Residues	4
Details	binding site for residue EDO A 416

Chain	Residue
A	GLY259
A	ARG260
A	ASP261
A	HOH695

---

site_id	AD8
Number of Residues	6
Details	binding site for residue EDO A 417

Chain	Residue
A	HOH591
A	HOH654
A	ILE1
A	THR2
A	GLY3
A	ASN33

---

site_id	AD9
Number of Residues	7
Details	binding site for residue EDO A 418

Chain	Residue
A	GLY257
A	GLN273
A	TYR274
A	HOH575
A	HOH718
A	HOH738
A	HOH802

---

site_id	AE1
Number of Residues	8
Details	binding site for residue EDO A 419

Chain	Residue
A	TYR27
A	TYR211
A	GLY212
A	ASP213
A	NA407
A	HOH525
A	HOH690
A	HOH692

---

site_id	AE2
Number of Residues	10
Details	binding site for residue EDO A 420

Chain	Residue
A	LYS45
A	SER53
A	LEU54
A	TRP55
A	ALA56
A	ALA209
A	LYS219
A	HOH532
A	HOH558
A	HOH691

---

site_id	AE3
Number of Residues	8
Details	binding site for residue EDO A 421

Chain	Residue
A	TRP115
A	HIS146
A	ASP150
A	NA408
A	NA410
A	ASP427
A	HOH503
A	HOH798

---

site_id	AE4
Number of Residues	1
Details	binding site for residue EDO A 422

Chain	Residue
A	THR299

---

site_id	AE5
Number of Residues	6
Details	binding site for residue EDO A 423

Chain	Residue
A	TYR217
A	SER282
A	GLY314
A	VAL315
A	LYS316
A	HOH658

---

site_id	AE6
Number of Residues	3
Details	binding site for residue EDO A 424

Chain	Residue
A	PRO195
A	HOH650
A	HOH711

---

site_id	AE7
Number of Residues	4
Details	binding site for residue EDO A 425

Chain	Residue
A	TYR66
A	SER218
A	HOH524
A	HOH660

---

site_id	AE8
Number of Residues	10
Details	binding site for residue PGE A 426

Chain	Residue
A	VAL13
A	SER65
A	ALA68
A	PRO69
A	HIS105
A	ASP124
A	HOH527
A	HOH617
A	HOH626
A	HOH887

---

site_id	AE9
Number of Residues	14
Details	binding site for residue ASP A 427

Chain	Residue
A	ASN112
A	PHE114
A	HIS142
A	GLU143
A	HIS146
A	TYR157
A	GLU166
A	HIS231
A	ZN401
A	NA408
A	EDO421
A	ASP428
A	HOH540
A	HOH747

---

site_id	AF1
Number of Residues	8
Details	binding site for residue ASP A 428

Chain	Residue
A	ASN112
A	ALA113
A	VAL139
A	HIS142
A	GLU143
A	ARG203
A	HIS231
A	ASP427

---

Functional Information from PROSITE/UniProt

site_id	PS00142
Number of Residues	10
Details	ZINC_PROTEASE Neutral zinc metallopeptidases, zinc-binding region signature. VVAHELTHAV

Chain	Residue	Details
A	VAL139-VAL148

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"4808703","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Active site: {"description":"Proton donor","evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"4808703","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	16
Details	Binding site: {}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	7
Details	M-CSA 176

Chain	Residue	Details
A	HIS142	metal ligand
A	GLU143	electrostatic stabiliser, metal ligand
A	HIS146	metal ligand
A	TYR157	electrostatic stabiliser, hydrogen bond donor, steric role
A	GLU166	metal ligand
A	ASP226	activator, electrostatic stabiliser, hydrogen bond acceptor
A	HIS231	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

---