Ligand · NBN

NBN · N-butyl isocyanide

NBN, N-butyl isocyanide (C5 H9 N, 83.1 g/mol), in the MolNFT structures on GenesisL1: bound in 36 records (16 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the ligands found with it.

Component: NBN
Formula: C5 H9 N
Class: ligand
Structures: 36
PDB entries: 16

Binding sites

NBN in 36 structures; the first of them:

101M · Sperm whale myoglobin F46V N-butyl isocyanide at pH 9.0 · NBN A156 · binds PHE43, HIS64, THR67, VAL68, HIS93
103M · Sperm whale myoglobin H64A N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, PHE43, ARG45, ALA64, THR67, VAL68, HIS93
104M · Sperm whale myoglobin N-butyl isocyanide at pH 7.0 · NBN A156 · binds PHE43, HIS64, THR67, VAL68, HIS93
105M · Sperm whale myoglobin N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, LEU32, PHE33, PHE43, HIS64, VAL68, HIS93, ILE107
101M · Sperm whale myoglobin F46V N-butyl isocyanide at pH 9.0 · NBN A156 · binds PHE43, HIS64, THR67, VAL68, HIS93
103M · Sperm whale myoglobin H64A N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, PHE43, ARG45, ALA64, THR67, VAL68, HIS93
104M · Sperm whale myoglobin N-butyl isocyanide at pH 7.0 · NBN A156 · binds PHE43, HIS64, THR67, VAL68, HIS93
105M · Sperm whale myoglobin N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, LEU32, PHE33, PHE43, HIS64, VAL68, HIS93, ILE107
107M · Sperm whale myoglobin V68F N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, LEU32, PHE43, HIS64, PHE68, HIS93, ILE107
108M · Sperm whale myoglobin V68F N-butyl isocyanide at pH 7.0 · NBN A156 · binds PHE43, HIS64, THR67, PHE68, HIS93
111M · Sperm whale myoglobin D122N N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, LEU32, PHE43, HIS64, VAL68, HIS93, ILE107
1GEI · Structural characterization of N-butyl-isocyanide complexes of cytochromes P450NOR and… · NBN A502 · binds VAL87, ALA239, GLY240, THR243, SER286, ALA289, CYS352
1GEJ · Structural characterization of N-butyl-isocyanide complexes of cytochromes P450NOR and… · NBN A502 · binds VAL87, ALA239, GLY240, THR243, SER286, ALA289, CYS352
1GEK · Structural characterization of N-butyl-isocyanide complexes of cytochromes P450NOR and… · NBN A418 · binds PHE87, LEU244, VAL247, GLY248, THR252, VAL295, ASP297, CYS357 and 1 more
1GEM · Structural characterization of N-butyl-isocyanide complexes of cytochromes P450NOR and… · NBN A418 · binds LEU244, GLY248, THR252, VAL295, ASP297, CYS357
1NBB · N-butylisocyanide bound rhodobacter capsulatus cytochrome C' · NBN A131 · binds ARG10, TYR13, PHE14, LEU17, VAL51, PHE55, MET88, HIS122
1S61 · Crystal Structure of Truncated" Hemoglobin N (HbN) from Mycobacterium tuberculosis · NBN A201 · binds PHE32, GLN58, PHE62, VAL94, ALA95, LEU98, ILE119
2HBE · High resolution X-ray structures of myoglobin-and hemoglobin-alkyl isocyanide complexes · NBN A143 · binds LEU29, MET32, PHE33, PHE43, HIS58, VAL62, HIS87, LEU101
2MYC · High resolution X-ray structures of myoglobin-and hemoglobin-alkyl isocyanide complexes · NBN A155 · binds PHE43, HIS64, THR67, VAL68, HIS93
2YIV · NI,FE-CODH with n-butylisocyanate state · NBN X5005 · binds LEU82, VAL565, ILE580, PRO584, PRO585, ILE586, LEU596, PHE608 and 1 more
101M · Sperm whale myoglobin F46V N-butyl isocyanide at pH 9.0 · NBN A156 · binds PHE43, HIS64, THR67, VAL68, HIS93
103M · Sperm whale myoglobin H64A N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, PHE43, ARG45, ALA64, THR67, VAL68, HIS93
104M · Sperm whale myoglobin N-butyl isocyanide at pH 7.0 · NBN A156 · binds PHE43, HIS64, THR67, VAL68, HIS93
105M · Sperm whale myoglobin N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, LEU32, PHE33, PHE43, HIS64, VAL68, HIS93, ILE107
107M · Sperm whale myoglobin V68F N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, LEU32, PHE43, HIS64, PHE68, HIS93, ILE107
108M · Sperm whale myoglobin V68F N-butyl isocyanide at pH 7.0 · NBN A156 · binds PHE43, HIS64, THR67, PHE68, HIS93
111M · Sperm whale myoglobin D122N N-butyl isocyanide at pH 9.0 · NBN A156 · binds LEU29, LEU32, PHE43, HIS64, VAL68, HIS93, ILE107
1GEI · Structural characterization of N-butyl-isocyanide complexes of cytochromes P450NOR and… · NBN A502 · binds VAL87, ALA239, GLY240, THR243, SER286, ALA289, CYS352
1GEJ · Structural characterization of N-butyl-isocyanide complexes of cytochromes P450NOR and… · NBN A502 · binds VAL87, ALA239, GLY240, THR243, SER286, ALA289, CYS352
1GEK · Structural characterization of N-butyl-isocyanide complexes of cytochromes P450NOR and… · NBN A418 · binds PHE87, LEU244, VAL247, GLY248, THR252, VAL295, ASP297, CYS357 and 1 more
1GEM · Structural characterization of N-butyl-isocyanide complexes of cytochromes P450NOR and… · NBN A418 · binds LEU244, GLY248, THR252, VAL295, ASP297, CYS357
1NBB · N-butylisocyanide bound rhodobacter capsulatus cytochrome C' · NBN A131 · binds ARG10, TYR13, PHE14, LEU17, VAL51, PHE55, MET88, HIS122
1S61 · Crystal structure of "truncated" hemoglobin N (hbn) from mycobacterium tuberculosis… · NBN A201 · binds PHE32, GLN58, PHE62, VAL94, ALA95, LEU98, ILE119
2HBE · High resolution X-ray structures of myoglobin-and hemoglobin-alkyl isocyanide complexes · NBN A143 · binds LEU29, MET32, PHE33, PHE43, HIS58, VAL62, HIS87, LEU101
2MYC · High resolution X-ray structures of myoglobin-and hemoglobin-alkyl isocyanide complexes · NBN A155 · binds PHE43, HIS64, THR67, VAL68, HIS93
2YIV · NI,FE-codh with N-butylisocyanate state · NBN X5005 · binds LEU82, VAL565, ILE580, PRO584, PRO585, ILE586, LEU596, PHE608 and 1 more

Residues it binds most

PHE 34, HIS 28, VAL 36, LEU 26, THR 21, ALA 11, ILE 13, CYS 8, GLY 8, MET 6 (residue and the binding sites it lines).

Found with

HEM · Protoporphyrin IX containing Fe
SO4 · Sulfate ion
FES · Fe2/s2 (inorganic) cluster
SF4 · Iron/sulfur cluster
WCC · FE(3)-NI(1)-S(4) cluster
YIV · N-butylformamide
FE · Fe (III) ion
K · Potassium ion
CYN · Cyanide ion
PO4 · Phosphate ion

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