3RUF

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.: 80
  • Norm. En. per Res.: -3.3713
• 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	-44.8982	-18.6713	-206.134	-269.7035	80	14	3	7750	7	28	20
A-S	0.0	0.0	-0.1409	-0.1409	15	0	0	39	0	2	2
A-b	0.0	0.0	-0.0933	-0.0933	5	0	0	25	0	0	0
B-S	-9.2007	-47.6522	-282.608	-339.4608	112	8	12	13482	1	10	10
B-b	-6.4497	-15.2829	-19.7736	-41.5062	22	1	0	926	1	4	3
S-b	-7.6507	-0.875	-92.9183	-101.4441	64	3	1	4548	0	10	14

Interface residues

• A-B: ALA116B, ALA206B, ALA208B, ALA25B, ARG106B, ARG296B, ARG299B, ARG320A, ARG4A, ARG80B, ASN115B, ASN124B, ASN204B, ASN227B, ASN40A, ASN48B, ASN56B, ASP110B, ASP202B, ASP254A, ASP315A, ASP47B, ASP78B, ASP81B, GLN10A, GLN11A, GLN54B, GLU6A, GLU76B, GLU7A, GLY102B, GLY205B, GLY52B, GLY77B, HIS53B, ILE108B, ILE112B, ILE13A, ILE314A, ILE79B, ILE8A, LEU101B, LEU12A, LEU251A, LEU316A, LEU39A, LEU82B, LYS17A, LYS213B, 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-S: ARG338A, ASN131S, GLN133S, GLN68A, GLN87S, GLU67A, GLU86S, HIS127S, ILE13A, LEU63A, LYS38A, LYS90S, SER65A, THR62A, THR83S
• A-b: ARG320b, ARG330A, LEU284A, SER3b, TYR1b
• B-S: ALA116B, ALA116S, ALA128B, ALA128S, ALA167B, ALA167S, ALA177B, ALA177S, ARG106B, ARG106S, ARG182B, ARG182S, ARG80B, ARG80S, ASN115B, ASN115S, ASN118B, ASN118S, ASN124B, ASN124S, ASN131B, ASN131S, ASN161B, ASN161S, ASN173B, ASN173S, ASP110B, ASP110S, ASP148B, ASP148S, CYS85S, GLN178B, GLN178S, GLU174B, GLU174S, GLU86B, GLU86S, GLY121B, GLY121S, GLY147S, GLY160B, GLY160S, GLY301B, GLY301S, HIS127B, HIS127S, ILE108B, ILE108S, ILE112B, ILE112S, ILE119B, ILE119S, ILE125B, ILE125S, ILE159B, ILE159S, ILE175B, ILE175S, LEU123B, LEU123S, LEU126B, LEU126S, LEU163B, LEU163S, LEU82B, LEU82S, LYS130B, LYS130S, LYS170B, PHE122B, PHE122S, PRO111B, PRO111S, PRO162B, PRO162S, PRO165B, PRO165S, SER107B, SER107S, SER164B, SER164S, SER300B, THR113B, THR113S, THR114B, THR114S, THR120B, THR120S, THR169B, THR169S, THR183B, THR183S, TYR166B, TYR166S, TYR171B, TYR171S, TYR176B, TYR176S, TYR180B, TYR180S, TYR184B, TYR184S, VAL104B, VAL104S, VAL109B, VAL109S, VAL168B, VAL168S, VAL172B, VAL172S, VAL179B, VAL179S
• B-b: ALA132B, ARG338b, ASN131B, ASN40b, GLN133B, GLN68b, GLU67b, GLU86B, HIS127B, LEU63b, LEU82B, LYS130B, LYS38b, LYS90B, SER65b, THR183B, THR62b, THR66b, TRP69b, TYR180B, TYR184B, VAL64b
• S-b: ALA116S, ALA132b, ALA206S, ARG106S, ARG299S, ARG71b, ARG80S, ASN204S, ASN40b, ASN48S, ASP110S, ASP202S, ASP222S, ASP223S, ASP78S, ASP93b, GLN10b, GLN11b, GLN133b, GLN135b, GLN41b, GLN68b, GLU67b, GLU76S, GLU7b, GLY205S, GLY52S, GLY91b, HIS53S, ILE108S, ILE112S, ILE13b, LEU101S, LEU12b, LEU37b, LEU39b, LYS17b, LYS220S, LYS294S, LYS38b, LYS90b, PHE14b, PHE49S, PRO105S, PRO111S, PRO165S, PRO16b, SER103S, SER107S, SER15b, SER50S, SER65b, SER70b, THR113S, THR114S, THR117S, THR18b, THR51S, THR66b, TRP69b, TYR207S, TYR225S, VAL109S, VAL42b