3RUH

alternative analogs as viable substrates of udp-hexose 4-epimerases

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 85
  • Norm. En. per Res.: -3.694
• 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	-20.9547	-60.854	-232.178	-313.9866	85	14	3	8493	8	27	22
A-C	0.0	0.0	-0.6133	-0.6133	19	0	0	152	0	3	2
A-D	0.0	0.0	-3.3734	-3.3734	8	0	0	201	0	0	0
B-C	-4.278	-48.6354	-339.83	-392.7434	124	11	15	15224	2	10	13
B-D	-15.3821	-18.3805	-19.4066	-53.1692	22	2	0	934	2	4	4
C-D	-20.869	-0.3043	-104.163	-125.3363	70	14	2	5699	0	12	20

Interface residues

• A-B: ALA116B, ALA206B, ALA208B, ALA25B, ARG106B, ARG296B, ARG299B, ARG320A, ARG4A, ARG80B, ASN118B, ASN124B, ASN204B, ASN227B, ASN40A, ASN48B, ASN56B, ASP110B, ASP202B, ASP254A, ASP315A, ASP47B, ASP78B, ASP81B, GLN10A, GLN11A, GLN135A, GLN54B, GLU6A, GLU76B, GLU7A, GLY102B, GLY205B, GLY52B, GLY77B, HIS53B, ILE108B, ILE112B, ILE13A, ILE314A, ILE79B, ILE8A, LEU101B, LEU12A, LEU248A, LEU251A, LEU316A, LEU317A, LEU39A, LEU57B, LEU82B, LYS17A, LYS213B, LYS220B, LYS253A, LYS318A, MET2A, PHE14A, PHE339B, PHE49B, PHE74B, PRO105B, PRO111B, PRO16A, SER103B, SER107B, SER15A, SER255A, SER300B, SER3A, SER50B, THR113B, THR114B, THR117B, THR120B, THR51B, THR84B, THR9A, TYR1A, TYR207B, TYR319A, TYR55B, TYR5A, VAL104B, VAL109B
• A-C: ALA132C, ARG199A, ARG338A, ASN131C, ASN40A, GLN133C, GLN68A, GLN87C, GLU67A, GLU86C, HIS127C, ILE13A, LEU331A, LEU63A, LYS38A, LYS90C, SER65A, THR62A, THR83C
• A-D: ARG320D, ARG326A, ARG330A, GLU281A, GLU327A, LEU284A, SER3D, TYR1D
• B-C: ALA116B, ALA116C, ALA128B, ALA128C, ALA167B, ALA167C, ALA177B, ALA177C, ARG106B, ARG106C, ARG182B, ARG182C, ARG80B, ARG80C, ASN115B, ASN115C, ASN118B, ASN118C, ASN124B, ASN124C, ASN131B, ASN131C, ASN161B, ASN161C, ASN173B, ASN173C, ASP110B, ASP110C, ASP148B, ASP148C, ASP302C, CYS85B, CYS85C, GLN178B, GLN178C, GLU174B, GLU174C, GLU86B, GLU86C, GLY121B, GLY121C, GLY147B, GLY147C, GLY160B, GLY160C, GLY301B, GLY301C, HIS127B, HIS127C, ILE108B, ILE108C, ILE112B, ILE112C, ILE119B, ILE119C, ILE125B, ILE125C, ILE159B, ILE159C, ILE175B, ILE175C, ILE79B, LEU123B, LEU123C, LEU126B, LEU126C, LEU163B, LEU163C, LEU82B, LEU82C, LYS130B, LYS130C, LYS170B, LYS170C, PHE122B, PHE122C, PRO105B, PRO105C, PRO111B, PRO111C, PRO162B, PRO162C, PRO165B, PRO165C, SER107B, SER107C, SER164B, SER164C, SER300B, SER300C, THR113B, THR113C, THR114B, THR114C, THR120B, THR120C, THR145B, THR145C, THR169B, THR169C, THR183B, THR183C, THR83B, THR83C, TYR166B, TYR166C, TYR171B, TYR171C, TYR176B, TYR176C, TYR180B, TYR180C, TYR184B, TYR184C, VAL104B, VAL104C, VAL109B, VAL109C, VAL168B, VAL168C, VAL172B, VAL172C, VAL179B, VAL179C
• B-D: ALA132B, ARG199D, ARG338D, ASN131B, ASN40D, GLN133B, GLN68D, GLU67D, GLU86B, HIS127B, LEU63D, LEU82B, LYS130B, LYS38D, LYS90B, SER65D, THR183B, THR62D, THR66D, TYR180B, TYR184B, VAL64D
• C-D: ALA100C, ALA116C, ALA132D, ALA206C, ALA208C, ARG106C, ARG299C, ARG71D, ARG80C, ASN204C, ASN40D, ASN48C, ASP110C, ASP202C, ASP222C, ASP223C, ASP78C, ASP93D, GLN10D, GLN11D, GLN133D, GLN135D, GLN41D, GLN54C, GLN68D, GLU67D, GLU76C, GLU7D, GLY102C, GLY205C, GLY52C, GLY91D, HIS53C, ILE108C, ILE112C, ILE13D, LEU101C, LEU12D, LEU37D, LEU39D, LYS17D, LYS220C, LYS294C, LYS38D, LYS90D, PHE14D, PHE49C, PRO105C, PRO111C, PRO165C, PRO16D, SER103C, SER107C, SER15D, SER50C, SER65D, SER70D, THR113C, THR114C, THR117C, THR18D, THR51C, THR66D, TRP69D, TYR207C, TYR225C, TYR55C, VAL104C, VAL109C, VAL42D