3S81

crystal structure of putative aspartate racemase from salmonella typhimurium

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 140
  • Norm. En. per Res.: -3.7466
• 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	-116.3514	-24.4112	-375.322	-516.0846	143	25	14	16468	7	43	49
A-D	-13.4574	-9.788	-48.6787	-71.9241	45	4	0	2440	0	10	7
B-C	-11.9919	-9.4409	-41.2665	-62.6993	47	4	1	2289	0	10	7
B-D	-47.6978	41.8111	-163.128	-169.0147	97	19	0	8079	0	32	43
C-D	-121.0525	-31.0438	-372.433	-524.5293	140	22	13	16194	9	43	49

Interface residues

• A-B: ALA14A, ALA14B, ALA15A, ALA15B, ALA17A, ALA17B, ALA29A, ALA29B, ALA51A, ALA51B, ALA74A, ALA74B, ALA76A, ALA76B, ARG164A, ARG164B, ARG27A, ARG27B, ARG49A, ARG49B, ARG62A, ARG66A, ARG66B, ASN-1B, ASP18A, ASP18B, ASP32A, ASP32B, ASP45A, ASP45B, ASP48A, ASP48B, ASP73A, ASP73B, CYS31A, CYS31B, CYS83B, GLN-3B, GLN33A, GLN33B, GLN34A, GLN34B, GLU195A, GLU195B, GLU21A, GLU21B, GLU25A, GLU25B, GLU65A, GLY10A, GLY10B, GLY12A, GLY12B, GLY165A, GLY165B, GLY6A, GLY6B, GLY75A, GLY75B, GLY9A, GLY9B, HIS28A, HIS28B, HIS35A, HIS35B, HIS69A, ILE159A, ILE159B, ILE36A, ILE36B, ILE39A, ILE39B, ILE43A, ILE43B, ILE46A, ILE46B, ILE5A, ILE5B, ILE7A, ILE7B, LEU-6B, LEU162A, LEU162B, LEU198A, LEU198B, LEU20A, LEU20B, LEU38A, LEU38B, LEU71A, LEU71B, LYS163A, LYS163B, LYS22A, LYS22B, LYS2A, LYS2B, MET11A, MET11B, MET19A, MET19B, MET70A, MET70B, PHE-4B, PHE23A, PHE23B, PRO13A, PRO13B, PRO37A, PRO37B, PRO44A, PRO44B, PRO47A, PRO47B, PRO58B, PRO60A, PRO60B, SER-2B, SER30A, SER30B, SER41A, SER41B, SER42A, SER42B, THR16A, THR16B, THR4A, THR4B, THR50A, THR50B, TYR-5B, TYR160A, TYR160B, TYR226A, TYR226B, TYR63A, TYR63B, TYR67A, TYR67B, VAL24A, VAL24B, VAL40A, VAL40B
• A-D: ALA116D, ALA153A, ALA169A, ALA170A, ALA172A, ALA188D, ALA206D, ALA208D, ALA51A, ARG117D, ARG164A, ARG205D, ARG49A, ASP166A, ASP45A, ASP48A, CYS209D, CYS52A, GLN157A, GLN171A, GLN187D, GLU204D, GLY56A, GLY57A, HIS203D, ILE182D, ILE207D, ILE212D, ILE46A, LEU154A, LEU173A, LYS167A, MET211D, PRO113D, PRO114D, PRO210D, PRO44A, PRO47A, PRO58A, SER115D, SER55A, THR161A, THR168A, THR50A, TYR160A
• B-C: ALA116B, ALA153C, ALA169C, ALA170C, ALA172C, ALA188B, ALA206B, ALA208B, ALA51C, ARG117B, ARG164C, ARG205B, ARG49C, ASP166C, ASP45C, ASP48C, CYS209B, CYS52C, GLN157C, GLN171C, GLN187B, GLU204B, GLY56C, GLY57C, HIS118B, HIS203B, ILE182B, ILE207B, ILE212B, ILE46C, LEU154C, LEU173C, LEU174C, LYS167C, MET211B, PRO113B, PRO114B, PRO210B, PRO44C, PRO47C, PRO58C, SER115B, SER55C, THR161C, THR168C, THR50C, TYR160C
• B-D: ALA107B, ALA107D, ALA116B, ALA116D, ALA216B, ALA216D, ALA221B, ALA221D, ALA222B, ALA222D, ALA29B, ALA29D, ARG100B, ARG100D, ARG140B, ARG140D, ARG220B, ARG220D, ARG224B, ARG224D, ARG233B, ARG233D, ARG27B, ARG27D, ASP106B, ASP106D, ASP111B, ASP111D, ASP213B, ASP213D, ASP231D, ASP32B, ASP32D, CYS31B, CYS31D, GLN33B, GLN33D, GLN34B, GLN34D, GLU227B, GLU227D, GLU25B, GLU25D, GLY110B, GLY110D, HIS28B, HIS28D, ILE102B, ILE102D, ILE112B, ILE112D, ILE212B, ILE212D, ILE223B, ILE223D, LEU105D, LEU109B, LEU109D, LEU218B, LEU218D, LEU26B, LEU26D, LYS22B, LYS22D, MET101B, MET211B, MET211D, PRO113B, PRO113D, PRO114B, PRO114D, PRO210B, PRO210D, PRO230B, PRO230D, SER103B, SER103D, SER115B, SER115D, SER217B, SER217D, SER228B, SER228D, SER30B, SER30D, THR108B, THR108D, THR232B, THR232D, TRP225B, TRP225D, TRP229B, TRP229D, TYR226B, TYR226D, VAL219B, VAL219D
• C-D: ALA14C, ALA14D, ALA15C, ALA15D, ALA17C, ALA17D, ALA29C, ALA29D, ALA51C, ALA51D, ALA74C, ALA74D, ALA76C, ALA76D, ARG164C, ARG164D, ARG27C, ARG27D, ARG49C, ARG49D, ARG62D, ARG66C, ARG66D, ASN-1C, ASP18C, ASP18D, ASP32C, ASP32D, ASP45C, ASP45D, ASP48C, ASP48D, ASP73C, ASP73D, CYS31C, CYS31D, CYS83C, GLN-3C, GLN33C, GLN33D, GLN34C, GLN34D, GLU195C, GLU195D, GLU21C, GLU21D, GLU25C, GLU25D, GLU65D, GLY10C, GLY10D, GLY12C, GLY12D, GLY165C, GLY165D, GLY6C, GLY6D, GLY75C, GLY75D, GLY9C, GLY9D, HIS28C, HIS28D, HIS35C, HIS35D, ILE159C, ILE36C, ILE36D, ILE39C, ILE39D, ILE43C, ILE43D, ILE46C, ILE46D, ILE5C, ILE5D, ILE7C, ILE7D, LEU162C, LEU162D, LEU198C, LEU198D, LEU20C, LEU20D, LEU38C, LEU38D, LEU71C, LEU71D, LYS163C, LYS163D, LYS22C, LYS22D, LYS2C, LYS2D, MET11C, MET11D, MET19C, MET19D, MET70C, MET70D, PHE-4C, PHE23C, PHE23D, PRO13C, PRO13D, PRO37C, PRO37D, PRO44C, PRO44D, PRO47C, PRO47D, PRO58C, PRO60C, PRO60D, SER-2C, SER30C, SER30D, SER41C, SER41D, SER42C, SER42D, THR16C, THR16D, THR4C, THR4D, THR50C, THR50D, TYR-5C, TYR160C, TYR160D, TYR226C, TYR226D, TYR63C, TYR63D, TYR67C, TYR67D, VAL24C, VAL24D, VAL40C, VAL40D