3MS3

Crystal structure of Thermolysin in complex with Aniline

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	HOH1235

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site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 501

Chain	Residue
A	HOH1012
A	ASP138
A	GLU177
A	ASP185
A	GLU187
A	GLU190

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 502

Chain	Residue
A	GLU177
A	ASN183
A	ASP185
A	GLU190
A	HOH1148
A	HOH1195

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 503

Chain	Residue
A	ASP57
A	ASP59
A	GLN61
A	HOH1034
A	HOH1049
A	HOH1068

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 504

Chain	Residue
A	TYR193
A	THR194
A	ILE197
A	ASP200
A	HOH1109
A	HOH1196

---

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ANL A 601

Chain	Residue
A	ASN112
A	ALA113
A	VAL139
A	GLU143
A	LEU202

---

site_id	AC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE IPA A 701

Chain	Residue
A	ILE1
A	THR2
A	GLY3
A	GLN31
A	ASN33

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 801

Chain	Residue
A	GLN158
A	ASN159
A	GLU160
A	SER161
A	THR278
A	SER279

---

site_id	AC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 803

Chain	Residue
A	GLY109
A	TYR110
A	ASN111
A	ASN112
A	GLN158
A	ASN227
A	HOH1223

---

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 804

Chain	Residue
A	PHE114
A	TRP115
A	GLU143
A	HIS146
A	HOH1211
A	HOH1217

---

site_id	BC2
Number of Residues	12
Details	BINDING SITE FOR RESIDUE GOL A 805

Chain	Residue
A	THR152
A	GLY247
A	GLY248
A	VAL255
A	GLN273
A	TYR274
A	LEU275
A	HOH1036
A	HOH1067
A	HOH1119
A	HOH1170
A	HOH1187

---

site_id	BC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL A 806

Chain	Residue
A	PHE114
A	ASN116
A	ASN116

---

site_id	BC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE DMS A 901

Chain	Residue
A	TYR66
A	HIS216
A	HOH1107

---

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	ACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:4808703

Chain	Residue	Details
A	GLU143

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	ACT_SITE: Proton donor => ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:4808703

Chain	Residue	Details
A	HIS231

---

site_id	SWS_FT_FI3
Number of Residues	16
Details	BINDING:

Chain	Residue	Details
A	ASP57
A	ASP59
A	GLN61
A	ASP138
A	HIS142
A	HIS146
A	GLU166
A	GLU177
A	ASN183
A	ASP185
A	GLU187
A	GLU190
A	TYR193
A	THR194
A	ILE197
A	ASP200

---

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

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