3FMI

crystal structure of mycobacterium tuberculosis dethiobiotin synthetase complexed with 7-keto 8-aminopelargonic acid

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 117
  • Norm. En. per Res.: -2.5628
• Hub Node: A(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-63.0151	8.4407	-245.279	-299.8534	117	12	12	11439	9	21	16
A-C	0.0	-9.9619	-66.4534	-76.4153	50	3	0	2893	0	14	8
A-D	0.0	0.0	-11.8433	-11.8433	14	0	0	668	0	0	0
B-C	-2.1027	11.4552	-21.7161	-12.3636	25	0	0	973	4	6	10
C-D	-54.6546	8.096	-215.248	-261.8067	120	12	10	10842	8	21	14

Interface residues

• A-B: ALA110A, ALA110B, ALA155A, ALA155B, ALA158A, ALA158B, ALA179A, ALA179B, ALA180A, ALA180B, ALA185A, ALA185B, ALA73A, ALA73B, ALA75A, ALA75B, ALA76A, ALA76B, ALA77A, ALA77B, ARG125A, ARG125B, ARG188A, ARG188B, ARG45A, ARG45B, ASN147A, ASN147B, ASN182A, ASN182B, ASP142A, ASP142B, ASP47A, GLN159A, GLN159B, GLN70A, GLN70B, GLU116A, GLU116B, GLU154A, GLU154B, GLU79A, GLU79B, GLY10A, GLY10B, GLY111A, GLY111B, GLY112A, GLY112B, GLY121A, GLY121B, GLY12A, GLY12B, GLY144A, GLY144B, GLY176A, GLY176B, GLY42A, GLY8A, GLY8B, HIS148A, HIS148B, HIS80A, HIS80B, LEU113A, LEU113B, LEU114A, LEU114B, LEU117A, LEU143A, LEU143B, LEU146A, LEU146B, LEU151A, LEU151B, LEU153A, LEU153B, LEU156A, LEU156B, LEU177A, LEU177B, LYS150A, LYS150B, MET72A, MET72B, PRO71A, PRO71B, PRO74A, PRO74B, SER181A, SER181B, SER184A, SER184B, THR11A, THR11B, THR123A, THR123B, THR140B, THR145A, THR145B, THR149A, THR149B, THR152A, THR152B, THR41A, THR41B, THR7A, THR7B, THR9A, THR9B, VAL115A, VAL115B, VAL122A, VAL13A, VAL13B, VAL178A, VAL178B
• A-C: ALA132C, ALA157A, ALA158A, ALA158C, ALA185A, ALA187A, ALA190A, ALA87C, ALA96C, ARG188A, ARG193A, ARG218A, ARG88C, ARG93C, ASN219A, ASP126C, ASP130C, ASP217A, ASP89C, ASP97C, GLN159C, GLN160A, GLN160C, GLN90C, GLU119C, GLU154A, GLY165A, GLY223A, ILE189A, ILE91C, ILE95C, LEU146A, LEU153A, LEU156A, LEU166A, LEU186A, LEU94C, LYS150A, MET191A, PRO120C, SER162A, SER184A, TRP220A, VAL122C, VAL127C, VAL129C, VAL131C, VAL161A, VAL192A, VAL92C
• A-D: ALA157D, ALA158D, ARG188D, GLN-2A, GLN159D, GLN160A, GLN160D, GLY226A, HIS0A, PHE-3A, SER-1A, TYR-4A, VAL129D, VAL225A
• B-C: ALA118B, ALA75B, ALA78B, ALA84B, ALA84C, ALA87C, ALA96C, ARG88B, ARG93C, ASP126B, ASP89C, ASP97C, GLN159B, GLN90C, GLU116B, GLU119B, GLU79B, GLY121B, LEU65C, LEU85B, LEU94C, PRO120B, PRO86C, THR123B, VAL122B
• C-D: ALA110C, ALA110D, ALA155C, ALA155D, ALA158C, ALA158D, ALA179C, ALA179D, ALA180C, ALA180D, ALA185C, ALA185D, ALA73C, ALA73D, ALA75C, ALA75D, ALA76C, ALA76D, ALA77C, ALA77D, ARG125C, ARG125D, ARG188C, ARG188D, ARG45C, ARG45D, ASN147C, ASN147D, ASN182C, ASN182D, ASP142C, ASP142D, ASP47C, GLN159C, GLN159D, GLN70C, GLN70D, GLU116C, GLU116D, GLU119C, GLU154C, GLU154D, GLU79C, GLU79D, GLY10C, GLY10D, GLY111C, GLY111D, GLY112C, GLY112D, GLY121C, GLY121D, GLY12C, GLY12D, GLY144C, GLY144D, GLY176D, GLY42C, GLY8C, GLY8D, HIS148C, HIS148D, HIS80C, HIS80D, LEU113C, LEU113D, LEU114C, LEU114D, LEU117C, LEU117D, LEU143C, LEU143D, LEU146C, LEU146D, LEU151C, LEU151D, LEU153C, LEU153D, LEU156C, LEU156D, LEU177C, LEU177D, LYS150C, LYS150D, LYS15C, LYS15D, MET72C, MET72D, PRO71C, PRO71D, PRO74C, PRO74D, SER181C, SER181D, SER184C, SER184D, THR11C, THR11D, THR123C, THR123D, THR140D, THR145C, THR145D, THR149C, THR149D, THR152C, THR152D, THR41C, THR41D, THR7C, THR7D, THR9C, THR9D, VAL115C, VAL115D, VAL122C, VAL13C, VAL13D, VAL178C, VAL178D