1XZ0

crystal structure of cd1a in complex with a synthetic mycobactin lipopeptide

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 124
  • Norm. En. per Res.: -3.3019
• 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	-33.0173	-71.7663	-304.647	-409.4306	124	6	9	11041	4	26	19
A-C	0.0	31.159	-33.3206	-2.1616	32	2	0	1682	0	12	12
C-D	-44.1206	-75.2379	-289.301	-408.6595	127	7	8	10764	5	26	20

Interface residues

• A-B: ALA117A, ALA15B, ALA16A, ALA189A, ALA239A, ARG12B, ARG246A, ARG3B, ARG97B, ASN21B, ASN24B, ASP122A, ASP234A, ASP240A, ASP34A, ASP34B, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN119A, GLN25A, GLN2B, GLN36A, GLN8B, GLN97A, GLU188A, GLU50B, GLU95A, GLY100A, GLY120A, GLY194A, GLY210A, GLY233A, GLY241A, HIS11A, HIS13B, HIS193A, HIS207A, HIS31B, HIS38A, HIS51B, HIS84B, ILE13A, ILE15A, ILE1B, ILE235A, ILE96A, LEU114A, LEU116A, LEU191A, LEU236A, LEU23B, LEU245A, LEU27A, LEU35A, LEU50A, LEU54B, LEU64B, LEU65B, LYS186A, LYS58B, LYS6B, PHE113A, PHE123A, PHE211A, PHE22B, PHE30B, PHE56B, PHE62B, PHE94A, PRO14B, PRO187A, PRO195A, PRO237A, PRO32B, PRO93A, SER11B, SER121A, SER125A, SER17A, SER192A, SER209A, SER238A, SER28B, SER29A, SER33A, SER33B, SER52B, SER55B, SER57B, SER61B, THR242A, THR39A, THR68B, THR99A, TRP14A, TRP190A, TRP23A, TRP243A, TRP31A, TRP40A, TRP60B, TRP95B, TYR10B, TYR118A, TYR19A, TYR244A, TYR26B, TYR63B, TYR66B, TYR67B, VAL124A, VAL12A, VAL185A, VAL205A, VAL208A, VAL27B, VAL28A, VAL85B, VAL98A, VAL9B
• A-C: ARG71A, ARG71C, ARG76A, ARG76C, ARG82A, ASN43A, ASN43C, ASP41A, ASP41C, GLU65A, GLU67A, GLU67C, GLU79A, GLU79C, ILE72A, ILE72C, ILE75A, ILE75C, LYS64A, LYS64C, SER42A, SER42C, SER44A, SER44C, SER45A, SER45C, THR46A, THR46C, THR68A, THR68C, TRP40A, TRP40C
• C-D: ALA117C, ALA15D, ALA16C, ALA189C, ALA239C, ARG12D, ARG246C, ARG3D, ARG97D, ASN21D, ASN24D, ASP122C, ASP234C, ASP240C, ASP34C, ASP34D, ASP53D, ASP59D, ASP96D, ASP98D, CYS25D, GLN115C, GLN119C, GLN25C, GLN2D, GLN36C, GLN8D, GLN97C, GLU188C, GLU50D, GLU95C, GLY100C, GLY120C, GLY194C, GLY210C, GLY233C, GLY241C, HIS11C, HIS13D, HIS193C, HIS207C, HIS31D, HIS38C, HIS51D, ILE13C, ILE15C, ILE1D, ILE235C, ILE35D, ILE96C, LEU114C, LEU116C, LEU191C, LEU236C, LEU23D, LEU245C, LEU27C, LEU35C, LEU50C, LEU54D, LEU64D, LEU65D, LYS186C, LYS19D, LYS214C, LYS58D, LYS6D, PHE113C, PHE123C, PHE211C, PHE22D, PHE56D, PHE62D, PHE94C, PRO14D, PRO187C, PRO195C, PRO237C, PRO32D, PRO93C, SER11D, SER121C, SER125C, SER17C, SER192C, SER209C, SER238C, SER28D, SER29C, SER33C, SER33D, SER52D, SER55D, SER57D, SER61D, THR242C, THR39C, THR68D, THR99C, TRP14C, TRP190C, TRP23C, TRP243C, TRP277C, TRP31C, TRP40C, TRP60D, TRP95D, TYR10D, TYR118C, TYR134C, TYR19C, TYR244C, TYR26D, TYR63D, TYR66D, TYR67D, VAL124C, VAL12C, VAL185C, VAL205C, VAL208C, VAL27D, VAL28C, VAL85D, VAL98C, VAL9D