6XBE

Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0008800	molecular_function	beta-lactamase activity
A	0016787	molecular_function	hydrolase activity
A	0017001	biological_process	antibiotic catabolic process
A	0046872	molecular_function	metal ion binding
B	0008800	molecular_function	beta-lactamase activity
B	0016787	molecular_function	hydrolase activity
B	0017001	biological_process	antibiotic catabolic process
B	0046872	molecular_function	metal ion binding
C	0008800	molecular_function	beta-lactamase activity
C	0016787	molecular_function	hydrolase activity
C	0017001	biological_process	antibiotic catabolic process
C	0046872	molecular_function	metal ion binding
D	0008800	molecular_function	beta-lactamase activity
D	0016787	molecular_function	hydrolase activity
D	0017001	biological_process	antibiotic catabolic process
D	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	binding site for residue ZN A 301

Chain	Residue
A	HIS120
A	HIS122
A	HIS189
F	DCY1004

---

site_id	AC2
Number of Residues	5
Details	binding site for residue ZN A 302

Chain	Residue
A	ASP124
A	CYS208
A	HIS250
A	HOH528
F	DCY1004

---

site_id	AC3
Number of Residues	4
Details	binding site for residue ZN A 303

Chain	Residue
A	GLU152
A	HOH489
D	GLU227
F	HOH1104

---

site_id	AC4
Number of Residues	4
Details	binding site for residue ZN B 301

Chain	Residue
B	HIS120
B	HIS122
B	HIS189
G	DCY1004

---

site_id	AC5
Number of Residues	5
Details	binding site for residue ZN B 302

Chain	Residue
B	ASP124
B	CYS208
B	HIS250
B	HOH498
G	DCY1004

---

site_id	AC6
Number of Residues	4
Details	binding site for residue ZN B 303

Chain	Residue
B	GLU152
B	ASP223
B	HOH508
C	GLU227

---

site_id	AC7
Number of Residues	4
Details	binding site for residue ZN B 304

Chain	Residue
B	GLU227
C	GLU152
C	ASP223
C	HOH460

---

site_id	AC8
Number of Residues	4
Details	binding site for residue ZN C 301

Chain	Residue
C	HIS120
C	HIS122
C	HIS189
H	DCY1004

---

site_id	AC9
Number of Residues	5
Details	binding site for residue ZN C 302

Chain	Residue
C	ASP124
C	CYS208
C	HIS250
C	HOH447
H	DCY1004

---

site_id	AD1
Number of Residues	4
Details	binding site for residue ZN D 301

Chain	Residue
D	HIS120
D	HIS122
D	HIS189
I	DCY1004

---

site_id	AD2
Number of Residues	5
Details	binding site for residue ZN D 302

Chain	Residue
D	ASP124
D	CYS208
D	HIS250
D	HOH477
I	DCY1004

---

site_id	AD3
Number of Residues	4
Details	binding site for residue ZN D 303

Chain	Residue
A	GLU227
D	GLU152
D	ASP223
D	HOH482

---

site_id	AD4
Number of Residues	18
Details	binding site for ? chain F

Chain	Residue
A	TRP93
A	HIS122
A	ASP124
A	HIS189
A	ASN220
A	ASP223
A	HIS250
A	ZN301
A	ZN302
A	HOH497
C	GLY69
C	SER255
D	GLU227
F	HOH1101
F	HOH1102
F	HOH1103
F	HOH1104
F	HOH1105

---

site_id	AD5
Number of Residues	18
Details	binding site for ? chain G

Chain	Residue
B	LEU65
B	MET67
B	TRP93
B	HIS122
B	ASP124
B	HIS189
B	ASN220
B	GLY222
B	HIS250
B	ZN301
B	ZN302
B	HOH498
D	GLY69
D	PHE70
D	GLY71
G	HOH1101
G	HOH1102
G	HOH1103

---

site_id	AD6
Number of Residues	15
Details	binding site for ? chain H

Chain	Residue
C	HOH410
C	HOH439
C	HOH447
H	HOH1101
C	LEU65
C	MET67
C	PHE70
C	HIS122
C	ASP124
C	HIS189
C	ASN220
C	GLY222
C	HIS250
C	ZN301
C	ZN302

---

site_id	AD7
Number of Residues	12
Details	binding site for ? chain I

Chain	Residue
C	ARG270
D	MET67
D	TRP93
D	HIS122
D	GLN123
D	ASP124
D	HIS189
D	ASN220
D	ZN301
D	ZN302
D	HOH404
I	HOH1101

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