2NYY

Crystal structure of botulinum neurotoxin type A complexed with monoclonal antibody CR1

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004222	molecular_function	metalloendopeptidase activity
A	0005576	cellular_component	extracellular region
A	0006508	biological_process	proteolysis
A	0008270	molecular_function	zinc ion binding
A	0008320	molecular_function	transmembrane protein transporter activity
A	0044161	cellular_component	host cell cytoplasmic vesicle
A	0044164	cellular_component	host cell cytosol
A	0044231	cellular_component	host cell presynaptic membrane
A	0071806	biological_process	protein transmembrane transport

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ZN A 1

Chain	Residue
A	HIS223
A	HIS227
A	GLU262

---

site_id	AC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CA A 1297

Chain	Residue
A	GLU279
A	GLU347

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	THR220-GLY229

---

site_id	PS00290
Number of Residues	7
Details	IG_MHC Immunoglobulins and major histocompatibility complex proteins signature. YACEVTH

Chain	Residue	Details
C	TYR196-HIS202
D	TYR199-HIS205

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	40
Details	Transmembrane: {"description":"Helical","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	219
Details	Region: {"description":"N-terminus of receptor binding domain (N-RBD)","evidences":[{"source":"PubMed","id":"17173035","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"9783750","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	Motif: {"description":"Host ganglioside-binding motif; interacts with GT1b","evidences":[{"source":"PubMed","id":"18704164","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27958736","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14731268","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"19650874","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"2VU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPC","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"10694409","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"15592454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19351593","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1XTF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2W2D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0B","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"15592454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19351593","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7578132","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1XTF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2W2D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0B","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"15592454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19351593","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11700044","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1XTF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2W2D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0B","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	221
Details	Region: {"description":"N-terminus of receptor binding domain (N-RBD)","evidences":[{"source":"PubMed","id":"19096517","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI9
Number of Residues	1
Details	Region: {"description":"Interaction with host ganglioside GT1b","evidences":[{"source":"PubMed","id":"18704164","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27958736","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14731268","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"2VU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPC","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI10
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18704164","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27958736","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2VU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPC","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI11
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18704164","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27958736","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14731268","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"2VU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPC","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI12
Number of Residues	2
Details	Site: {"description":"Transition state stabilizer","evidences":[{"source":"PubMed","id":"11827515","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	3
Details	Annotated By Reference To The Literature 1i1e

Chain	Residue	Details
A	GLU262
A	TYR366
A	ARG363

---