3HQ1

crystal structure of mycobacterium tuberculosis leua complexed with citrate and mn2+

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 670
  • Norm. En. per Res.: -4.6459
• Hub Node: A(1)

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	-420.1649	-539.2691	-2153.34	-3112.7739	670	72	29	83582	39	207	165

Interface residues

• A-B: ALA117A, ALA117B, ALA23A, ALA23B, ALA264A, ALA264B, ALA293A, ALA293B, ALA295A, ALA295B, ALA296A, ALA296B, ALA297A, ALA297B, ALA302A, ALA302B, ALA305A, ALA305B, ALA374A, ALA374B, ALA382A, ALA382B, ALA389A, ALA389B, ALA38A, ALA38B, ALA394A, ALA394B, ALA424B, ALA438A, ALA438B, ALA504A, ALA504B, ALA505A, ALA505B, ALA50A, ALA50B, ALA516A, ALA516B, ALA536A, ALA536B, ALA537A, ALA537B, ALA543B, ALA550A, ALA550B, ALA558A, ALA558B, ALA561A, ALA561B, ALA565A, ALA565B, ALA567A, ALA567B, ALA568A, ALA568B, ALA569A, ALA569B, ALA573B, ALA624A, ALA624B, ALA630A, ALA630B, ALA71A, ALA71B, ALA85A, ALA85B, ALA93B, ARG104A, ARG104B, ARG147B, ARG163A, ARG163B, ARG177A, ARG177B, ARG178A, ARG178B, ARG182A, ARG182B, ARG212A, ARG212B, ARG245A, ARG245B, ARG277A, ARG277B, ARG27A, ARG27B, ARG290A, ARG290B, ARG307A, ARG307B, ARG318A, ARG318B, ARG334A, ARG334B, ARG349A, ARG349B, ARG350A, ARG350B, ARG363A, ARG363B, ARG37A, ARG37B, ARG416A, ARG416B, ARG420B, ARG427B, ARG452B, ARG45A, ARG45B, ARG47A, ARG47B, ARG497A, ARG497B, ARG499A, ARG499B, ARG57B, ARG59A, ARG59B, ARG61A, ARG61B, ARG633A, ARG633B, ARG66A, ARG66B, ARG70A, ARG70B, ARG80A, ARG80B, ARG94A, ARG94B, ARG96B, ARG97B, ASN261A, ASN261B, ASN288A, ASN288B, ASN315A, ASN315B, ASN321A, ASN321B, ASN330A, ASN330B, ASN344A, ASN344B, ASN34A, ASN34B, ASN356A, ASN356B, ASN384A, ASN384B, ASN429B, ASN44A, ASN44B, ASN532A, ASN532B, ASN60A, ASN83A, ASN83B, ASP100A, ASP100B, ASP136A, ASP136B, ASP137A, ASP137B, ASP265A, ASP265B, ASP289A, ASP289B, ASP306A, ASP306B, ASP337A, ASP337B, ASP341A, ASP341B, ASP346A, ASP346B, ASP369A, ASP369B, ASP381A, ASP381B, ASP388A, ASP388B, ASP393A, ASP393B, ASP400A, ASP400B, ASP402A, ASP402B, ASP403A, ASP403B, ASP414A, ASP414B, ASP417A, ASP417B, ASP444A, ASP503A, ASP503B, ASP506A, ASP506B, ASP507A, ASP507B, ASP508A, ASP508B, ASP548B, ASP553A, ASP553B, ASP563A, ASP563B, ASP564A, ASP564B, ASP65A, ASP65B, ASP69A, ASP69B, ASP81A, ASP81B, ASP88A, ASP88B, CYS311A, CYS311B, CYS323A, CYS323B, CYS355B, CYS75A, CYS75B, GLN145A, GLN145B, GLN176A, GLN176B, GLN30A, GLN30B, GLN339A, GLN339B, GLN357A, GLN357B, GLN36A, GLN36B, GLN380B, GLN407A, GLN407B, GLN500A, GLN500B, GLN566A, GLN566B, GLN84A, GLN84B, GLU109A, GLU109B, GLU218A, GLU218B, GLU244A, GLU244B, GLU256A, GLU256B, GLU278A, GLU278B, GLU298A, GLU298B, GLU317A, GLU317B, GLU347A, GLU347B, GLU353A, GLU353B, GLU362A, GLU362B, GLU423B, GLU474A, GLU51A, GLU51B, GLU52A, GLU52B, GLU556A, GLU556B, GLU572A, GLU572B, GLY106A, GLY106B, GLY24A, GLY24B, GLY291A, GLY291B, GLY29B, GLY314A, GLY314B, GLY316A, GLY316B, GLY320A, GLY320B, GLY328A, GLY328B, GLY335A, GLY335B, GLY367A, GLY367B, GLY368A, GLY368B, GLY377A, GLY377B, GLY386A, GLY386B, GLY419A, GLY419B, GLY435A, GLY435B, GLY436A, GLY436B, GLY509A, GLY509B, GLY510A, GLY510B, GLY531A, GLY531B, GLY533A, GLY533B, GLY562A, GLY562B, GLY82A, GLY82B, HIS285B, HIS287A, HIS287B, HIS361A, HIS361B, HIS364A, HIS364B, HIS379A, HIS379B, HIS445A, HIS501A, HIS501B, HIS540A, HIS540B, HIS557A, HIS557B, ILE165A, ILE165B, ILE174A, ILE174B, ILE19A, ILE19B, ILE248A, ILE248B, ILE281A, ILE281B, ILE308A, ILE308B, ILE340A, ILE340B, ILE345A, ILE345B, ILE348A, ILE348B, ILE383A, ILE383B, ILE413A, ILE413B, ILE426A, ILE426B, ILE440A, ILE498A, ILE498B, ILE56A, ILE56B, ILE627A, ILE627B, ILE68A, ILE68B, ILE87A, ILE87B, LEU101A, LEU101B, LEU102A, LEU102B, LEU143A, LEU143B, LEU175A, LEU175B, LEU282A, LEU282B, LEU299A, LEU299B, LEU312A, LEU312B, LEU327A, LEU327B, LEU329A, LEU329B, LEU331A, LEU331B, LEU358A, LEU358B, LEU370A, LEU370B, LEU387A, LEU387B, LEU392A, LEU405A, LEU405B, LEU411A, LEU411B, LEU535A, LEU535B, LEU552A, LEU552B, LEU58A, LEU58B, LEU632A, LEU632B, LEU73A, LEU73B, LEU86A, LEU86B, LYS108A, LYS108B, LYS21A, LYS21B, LYS385A, LYS385B, LYS434A, LYS434B, LYS442A, LYS442B, LYS478A, LYS95B, MET105A, MET105B, MET257A, MET257B, MET390A, MET390B, MET404A, MET404B, MET41A, MET41B, MET441A, MET480A, MET559A, MET559B, MET90A, MET90B, MET98B, PHE114A, PHE114B, PHE181A, PHE181B, PHE301A, PHE301B, PHE313A, PHE313B, PHE332A, PHE332B, PHE342A, PHE342B, PHE375A, PHE375B, PHE49A, PHE49B, PRO135A, PRO135B, PRO22A, PRO22B, PRO243A, PRO243B, PRO246A, PRO246B, PRO25A, PRO25B, PRO260A, PRO260B, PRO26A, PRO26B, PRO31A, PRO31B, PRO338A, PRO338B, PRO359A, PRO359B, PRO35A, PRO35B, PRO365A, PRO365B, PRO409A, PRO409B, PRO412A, PRO412B, PRO415A, PRO415B, PRO42A, PRO42B, PRO477A, PRO48A, PRO48B, PRO534A, PRO534B, PRO55A, PRO55B, PRO625A, PRO625B, PRO64A, PRO64B, PRO72A, PRO72B, PRO89A, PRO89B, PRO92B, SER118A, SER171A, SER171B, SER173A, SER173B, SER219A, SER219B, SER279A, SER279B, SER32A, SER32B, SER333A, SER333B, SER343A, SER343B, SER376A, SER376B, SER378A, SER378B, SER39A, SER39B, SER40A, SER40B, SER448A, SER448B, SER476A, SER530B, SER560A, SER560B, SER574B, SER626A, SER626B, SER631A, SER631B, SER91B, THR139A, THR139B, THR172B, THR18A, THR18B, THR221A, THR221B, THR242A, THR242B, THR254A, THR254B, THR258A, THR258B, THR259A, THR259B, THR292A, THR292B, THR319A, THR319B, THR326A, THR326B, THR351A, THR351B, THR373A, THR373B, THR443A, THR511A, THR511B, THR512A, THR512B, THR515A, THR515B, THR517A, THR517B, THR628A, THR628B, THR629A, THR629B, THR62A, THR62B, TRP33A, TRP33B, TRP406A, TRP406B, TRP63A, TRP63B, TRP74A, TRP74B, TYR107A, TYR107B, TYR169A, TYR169B, TYR263A, TYR354B, TYR366A, TYR366B, TYR372A, TYR372B, TYR410A, TYR410B, TYR422A, TYR422B, TYR439A, TYR439B, TYR46A, TYR46B, TYR554A, TYR554B, TYR555A, TYR555B, TYR570A, TYR570B, VAL103A, VAL103B, VAL138A, VAL138B, VAL179A, VAL179B, VAL180A, VAL180B, VAL20A, VAL20B, VAL255A, VAL255B, VAL262A, VAL262B, VAL280A, VAL280B, VAL28A, VAL28B, VAL294A, VAL294B, VAL322A, VAL322B, VAL336A, VAL336B, VAL352B, VAL360A, VAL360B, VAL371A, VAL371B, VAL401A, VAL401B, VAL408A, VAL408B, VAL418A, VAL418B, VAL425A, VAL425B, VAL428B, VAL437A, VAL437B, VAL43A, VAL43B, VAL475A, VAL502A, VAL502B, VAL539A, VAL539B, VAL53A, VAL53B, VAL549B, VAL551A, VAL551B, VAL571A, VAL571B, VAL67A, VAL67B