1NJK

crystal structure of ybaw probable thioesterase from escherichia coli

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 54
  • Norm. En. per Res.: -7.5476
• 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	-70.4009	9.9246	-201.364	-261.8403	82	10	10	8092	0	16	14
A-C	-25.3129	0.0	-99.6358	-124.9487	36	4	6	3747	0	12	15
A-D	-26.6422	-194.2945	-186.632	-407.5687	54	11	0	5743	13	36	28
B-C	-26.609	-197.2336	-186.538	-410.3806	56	8	0	5741	17	36	28
B-D	-14.7579	0.0	-94.2024	-108.9603	36	6	6	3742	0	12	15
C-D	-66.796	9.5859	-210.418	-267.628	84	10	10	8483	0	16	14

Interface residues

• A-B: ALA100A, ALA100B, ALA102A, ALA102B, ALA21A, ALA21B, ALA50A, ALA50B, ARG22A, ARG22B, ARG31A, ARG31B, ARG61A, ARG61B, ASN19A, ASN19B, ASN20A, ASN20B, ASN55A, ASN55B, ASN57A, ASN57B, ASN59A, ASN59B, ASP101A, ASP101B, ASP13A, ASP13B, GLN114A, GLN114B, GLU25A, GLU25B, GLU28A, GLU28B, HIS17A, HIS17B, ILE104A, ILE104B, ILE109B, ILE49A, ILE56A, ILE56B, ILE58A, ILE58B, LEU103A, LEU103B, LEU111A, LEU111B, LEU24A, LEU24B, LEU27A, LEU27B, LEU35B, PHE106A, PHE106B, PHE26A, PHE26B, PHE41A, PHE41B, PHE51A, PHE51B, PRO63A, PRO63B, THR105A, THR105B, THR45B, TRP32A, TRP32B, TYR15A, TYR15B, TYR23A, TYR23B, TYR60A, TYR60B, VAL14A, VAL14B, VAL52A, VAL52B, VAL53A, VAL53B, VAL54A, VAL54B
• A-C: ALA21A, ALA21C, ARG22A, ARG22C, ARG8A, ARG8C, ASN19A, ASN19C, ASN20A, ASN20C, ASP13A, ASP13C, GLN16A, GLN16C, GLU25C, GLY9A, GLY9C, HIS11A, HIS11C, HIS17A, HIS17C, LEU12A, LEU12C, LEU66A, LEU66C, SER67C, TYR10A, TYR10C, TYR15A, TYR15C, VAL14A, VAL14C, VAL65A, VAL65C, VAL7A, VAL7C
• A-D: ALA30A, ALA30D, ARG22A, ARG22D, ARG31A, ARG31D, ARG8A, ARG8D, ASN37A, ASN37D, ASP33A, ASP33D, GLU25A, GLU25D, GLU28A, GLU28D, GLU29A, GLU29D, GLU36A, GLU36D, GLY34A, GLY34D, GLY9A, GLY9D, HIS11A, HIS11D, ILE5A, ILE5D, LEU12A, LEU12D, LEU24A, LEU24D, LEU27A, LEU27D, LEU35A, LEU35D, LEU66A, LEU66D, LYS6A, LYS6D, PHE26A, PHE26D, PHE41A, PHE41D, SER67A, SER67D, THR3A, THR3D, TRP32A, TRP32D, TYR10A, TYR10D, VAL7A, VAL7D
• B-C: ALA30B, ALA30C, ARG22B, ARG22C, ARG31B, ARG31C, ARG8B, ARG8C, ASN37B, ASP33B, ASP33C, GLU25B, GLU25C, GLU28B, GLU28C, GLU29B, GLU29C, GLU36B, GLU36C, GLY34B, GLY34C, GLY9B, GLY9C, HIS11B, HIS11C, ILE5B, ILE5C, LEU12B, LEU12C, LEU24B, LEU24C, LEU27B, LEU27C, LEU35B, LEU35C, LEU66B, LEU66C, LEU69C, LYS6B, LYS6C, PHE26B, PHE26C, PHE41B, PHE41C, SER67B, SER67C, THR3B, THR3C, THR45B, THR45C, TRP32B, TRP32C, TYR10B, TYR10C, VAL7B, VAL7C
• B-D: ALA21B, ALA21D, ARG22B, ARG22D, ARG8B, ARG8D, ASN19B, ASN19D, ASN20B, ASN20D, ASP13B, ASP13D, GLN16B, GLN16D, GLU25D, GLY9B, GLY9D, HIS11B, HIS11D, HIS17B, HIS17D, LEU12B, LEU12D, LEU66B, LEU66D, SER67D, TYR10B, TYR10D, TYR15B, TYR15D, VAL14B, VAL14D, VAL65B, VAL65D, VAL7B, VAL7D
• C-D: ALA100C, ALA100D, ALA102C, ALA102D, ALA21C, ALA21D, ALA50C, ALA50D, ARG22C, ARG22D, ARG31C, ARG31D, ARG61C, ARG61D, ASN19C, ASN19D, ASN20C, ASN20D, ASN55C, ASN55D, ASN57C, ASN57D, ASN59C, ASN59D, ASP101C, ASP101D, ASP13C, ASP13D, GLN114C, GLN114D, GLU25C, GLU25D, GLU28C, GLU28D, HIS17C, HIS17D, ILE104C, ILE104D, ILE109C, ILE109D, ILE49C, ILE49D, ILE56C, ILE56D, ILE58C, ILE58D, LEU103C, LEU103D, LEU111C, LEU111D, LEU24C, LEU24D, LEU27C, LEU27D, LEU35C, PHE106C, PHE106D, PHE26C, PHE26D, PHE41C, PHE41D, PHE51C, PHE51D, PRO63C, PRO63D, THR105C, THR105D, THR45C, TRP32C, TRP32D, TYR15C, TYR15D, TYR23C, TYR23D, TYR60C, TYR60D, VAL14C, VAL14D, VAL52C, VAL52D, VAL53C, VAL53D, VAL54C, VAL54D