4STD

high resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological ph

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 94
  • Norm. En. per Res.: -4.7893
• 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	-36.797	-73.4973	-316.469	-426.7632	94	12	2	11174	6	40	48
A-C	-56.9046	-77.2614	-316.031	-450.197	94	14	2	11200	7	42	47
B-C	-73.6463	-82.3599	-312.867	-468.8732	98	16	2	11232	6	39	48

Interface residues

• A-B: ALA127A, ALA130A, ALA27B, ARG107A, ARG107B, ARG112B, ARG152A, ARG37B, ARG82B, ARG91A, ASN131A, ASP150A, ASP15A, ASP15B, ASP28B, ASP31B, ASP34B, CYS22B, GLN105A, GLN105B, GLN111B, GLN84A, GLN84B, GLU10A, GLU155A, GLU155B, GLU25B, GLU93A, GLY102A, GLY125B, GLY154A, GLY18B, GLY88A, GLY88B, GLY89A, GLY89B, GLY9A, HIS104A, HIS110B, HIS126A, HIS126B, HIS128A, HIS85A, HIS85B, ILE11A, ILE151A, ILE87A, ILE87B, LEU106A, LEU106B, LEU132A, LEU17A, LEU17B, LEU19A, LEU81B, LYS124A, LYS124B, LYS33B, LYS94A, MET118B, MET20A, MET20B, PHE13A, PHE13B, PHE156A, PHE156B, PHE86A, PHE86B, PRO109A, PRO109B, SER129A, SER14A, SER14B, SER29B, SER32B, THR12A, THR21B, THR83B, THR90A, THR90B, TRP153A, TRP26B, TRP92A, TYR103A, TYR113B, TYR16A, TYR16B, TYR24B, TYR30B, VAL108A, VAL108B, VAL121B, VAL23B, VAL41B
• A-C: ALA127C, ALA130C, ALA27A, ARG107A, ARG107C, ARG112A, ARG152C, ARG37A, ARG82A, ARG91C, ASN131C, ASP150C, ASP15A, ASP15C, ASP28A, ASP31A, ASP34A, CYS22A, GLN105A, GLN105C, GLN111A, GLN84A, GLU10C, GLU155A, GLU155C, GLU25A, GLU93C, GLY102C, GLY125A, GLY154C, GLY18A, GLY88A, GLY88C, GLY89A, GLY89C, GLY9C, HIS104C, HIS110A, HIS126A, HIS126C, HIS128A, HIS128C, HIS85A, HIS85C, ILE11C, ILE151C, ILE87A, ILE87C, LEU106A, LEU106C, LEU132C, LEU17A, LEU17C, LEU19C, LEU81A, LYS124A, LYS124C, LYS33A, LYS94C, MET118A, MET20A, MET20C, PHE13A, PHE13C, PHE156A, PHE156C, PHE86A, PHE86C, PRO109A, PRO109C, SER129C, SER14A, SER14C, SER29A, SER32A, THR12C, THR21A, THR83A, THR90A, THR90C, TRP153C, TRP26A, TRP92C, TYR103C, TYR113A, TYR16A, TYR16C, TYR24A, TYR30A, VAL108A, VAL108C, VAL121A, VAL23A, VAL41A
• B-C: ALA127B, ALA130B, ALA27C, ARG107B, ARG107C, ARG112C, ARG152B, ARG37C, ARG82C, ARG91B, ASN131B, ASP150B, ASP157B, ASP159B, ASP15B, ASP15C, ASP28C, ASP31C, ASP34C, CYS22C, GLN105B, GLN105C, GLN111C, GLN84B, GLN84C, GLU10B, GLU155B, GLU155C, GLU25C, GLU93B, GLY102B, GLY125C, GLY154B, GLY18C, GLY88B, GLY88C, GLY89B, GLY89C, GLY9B, HIS104B, HIS110C, HIS126B, HIS126C, HIS128B, HIS128C, HIS85B, HIS85C, ILE11B, ILE151B, ILE87B, ILE87C, LEU106B, LEU106C, LEU132B, LEU17B, LEU17C, LEU19B, LEU19C, LEU81C, LYS124B, LYS124C, LYS33C, LYS94B, MET118C, MET20B, MET20C, PHE13B, PHE13C, PHE156B, PHE156C, PHE86B, PHE86C, PRO109B, PRO109C, SER129B, SER14B, SER14C, SER29C, SER32C, THR12B, THR21C, THR83C, THR90B, THR90C, TRP153B, TRP26C, TRP92B, TYR103B, TYR113C, TYR16B, TYR16C, TYR24C, TYR30C, VAL108B, VAL108C, VAL121C, VAL23C, VAL41C