3QIT

thioesterase domain from curacin biosynthetic pathway

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 141
  • Norm. En. per Res.: -2.3508
• Hub Node: A(2)

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	-10.2933	9.374	-330.545	-331.4642	141	5	14	15023	6	18	11
A-C	-3.2472	0.0	-19.5139	-22.7611	17	1	0	716	0	0	0
B-C	-3.9579	-10.3872	-4.9521	-19.2972	15	1	0	173	2	6	7
B-D	-11.3311	2.636	-93.7836	-102.4787	65	2	0	4491	0	19	19
C-D	-12.4287	27.0136	-297.241	-282.6562	135	3	17	14106	6	16	9

Interface residues

• A-B: ALA108A, ALA108B, ALA110A, ALA110B, ALA137A, ALA137B, ALA80A, ALA80B, ARG113A, ARG113B, ARG84A, ARG84B, ASN11A, ASN11B, ASN139A, ASN139B, ASP146A, ASP146B, ASP83A, ASP83B, CYS144A, CYS144B, GLN140A, GLN140B, GLN219A, GLN219B, GLN228A, GLN228B, GLN81A, GLN81B, GLN87A, GLN87B, GLU131A, GLU135A, GLU135B, GLU222A, GLU222B, GLU68A, GLU68B, GLU7A, GLU7B, GLY10A, GLY10B, GLY209A, GLY209B, GLY215A, GLY215B, GLY216A, GLY9A, GLY9B, HIS66B, ILE109A, ILE109B, ILE13A, ILE13B, ILE207A, ILE207B, ILE227A, ILE227B, ILE82A, ILE82B, ILE86A, ILE86B, LEU105A, LEU105B, LEU141A, LEU141B, LEU145A, LEU145B, LEU148A, LEU148B, LEU208A, LEU208B, LEU213A, LEU213B, LEU221A, LEU224A, LEU224B, LEU67A, LEU67B, LEU76A, LEU76B, LEU79A, LEU79B, LYS133B, LYS134B, LYS225A, LYS225B, MET223A, MET223B, MET69A, MET69B, PHE59A, PHE59B, PHE78A, PHE78B, PHE8A, PHE8B, PRO114A, PRO114B, PRO214A, PRO214B, SER111A, SER111B, SER136A, SER136B, SER149A, SER149B, SER218A, SER226A, SER226B, SER65A, SER65B, SER72A, SER72B, SER74A, SER74B, SER75A, SER75B, THR107A, THR107B, THR142A, THR142B, THR143A, THR143B, THR71A, THR71B, THR77A, THR77B, TYR147A, TYR147B, TYR220A, TYR220B, TYR73A, TYR73B, VAL112A, VAL112B, VAL138A, VAL138B, VAL70A, VAL70B
• A-C: ARG195A, ASN190A, ASN190C, GLN153A, GLN191A, GLN191C, GLY192C, GLY193C, ILE156A, ILE156C, PHE157C, PRO152A, PRO158C, PRO189C, SER150A, THR151A, THR162C
• B-C: ARG195C, ARG52B, ARG84B, ASN11C, ASN190C, GLN12C, GLU22B, GLU2B, GLU3B, GLU68C, GLU7C, GLY10C, LYS4B, PHE5B, PRO21B
• B-D: ALA0B, ALA161B, ALA183B, ARG185B, ARG195B, ARG52D, ARG63B, ARG63D, ARG84D, ASN-1B, ASN-1D, ASN11D, ASN190B, ASP159B, CYS14B, CYS14D, CYS16B, CYS16D, GLN12D, GLN184B, GLN188B, GLN188D, GLN191B, GLU22D, GLU2B, GLU2D, GLU3B, GLU3D, GLU68D, GLU7D, GLU88D, GLY10D, GLY192B, GLY193B, GLY9D, HIS23D, HIS66D, ILE13D, ILE181B, ILE186B, LEU15B, LEU15D, LEU37B, LEU6D, LEU89D, LYS4B, LYS4D, MET1B, MET1D, PHE5B, PHE5D, PHE8D, PRO158B, PRO189B, PRO21B, PRO21D, PRO90D, SER17B, SER197B, SER20D, SER65D, THR187B, TYR180B, VAL160B, VAL194B
• C-D: ALA108C, ALA108D, ALA110C, ALA110D, ALA137C, ALA137D, ALA80C, ALA80D, ARG113C, ARG113D, ARG217C, ARG84C, ARG84D, ASN11C, ASN11D, ASN139C, ASN139D, ASN211D, ASN212D, ASP146C, ASP146D, ASP83C, ASP83D, CYS144C, CYS144D, GLN140C, GLN140D, GLN219C, GLN219D, GLN228C, GLN81C, GLN81D, GLN87C, GLN87D, GLU131C, GLU131D, GLU135D, GLU222C, GLU222D, GLU68C, GLU68D, GLU7C, GLU7D, GLY10C, GLY10D, GLY209D, GLY215D, GLY216C, GLY216D, GLY9C, GLY9D, ILE109C, ILE109D, ILE13C, ILE13D, ILE227C, ILE227D, ILE82C, ILE82D, ILE86C, ILE86D, LEU105C, LEU105D, LEU141C, LEU141D, LEU145C, LEU145D, LEU148C, LEU148D, LEU208D, LEU210D, LEU213D, LEU224C, LEU224D, LEU67C, LEU67D, LEU76C, LEU76D, LEU79C, LEU79D, LYS134D, LYS225C, MET104C, MET223C, MET223D, MET69C, MET69D, PHE59C, PHE59D, PHE78C, PHE78D, PHE8C, PHE8D, PRO114C, PRO114D, PRO214D, SER111C, SER111D, SER132C, SER136D, SER149C, SER149D, SER150C, SER218C, SER226C, SER226D, SER65C, SER72C, SER72D, SER74C, SER74D, SER75C, SER75D, THR107C, THR107D, THR142C, THR142D, THR143C, THR143D, THR71C, THR71D, THR77C, THR77D, TYR147C, TYR147D, TYR220C, TYR220D, TYR73C, TYR73D, VAL112C, VAL112D, VAL138C, VAL138D, VAL70C, VAL70D