1X74

alpha-methylacyl-coa racemase from mycobacterium tuberculosis- mutational and structural characterization of the fold and active site

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 449
  • Norm. En. per Res.: -6.0985
• 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	-338.7897	-328.6372	-2070.78	-2738.207	449	64	59	78930	30	105	84
A-C	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	2	0
A-D	0.0	0.0	-58.1114	-58.1114	47	1	4	2804	0	9	13
B-C	0.0	0.0	-0.0368	-0.0368	9	0	0	28	0	0	3
B-D	0.0	0.0	-0.2059	-0.2059	7	0	0	67	0	4	1
C-D	-331.9621	-330.1914	-2022.96	-2685.1135	449	66	59	78394	30	105	85

Interface residues

• A-B: ALA109A, ALA109B, ALA124A, ALA124B, ALA139A, ALA139B, ALA170A, ALA170B, ALA171A, ALA171B, ALA186A, ALA186B, ALA187A, ALA187B, ALA201A, ALA201B, ALA204A, ALA204B, ALA214A, ALA214B, ALA221A, ALA221B, ALA22A, ALA22B, ALA236A, ALA236B, ALA239A, ALA239B, ALA247A, ALA247B, ALA289A, ALA292A, ALA292B, ALA296A, ALA296B, ALA2A, ALA2B, ALA303A, ALA303B, ALA31A, ALA31B, ALA322A, ALA322B, ALA331A, ALA331B, ALA338A, ALA338B, ALA49A, ALA49B, ARG105A, ARG105B, ARG110A, ARG110B, ARG120A, ARG120B, ARG142A, ARG142B, ARG146A, ARG146B, ARG175A, ARG175B, ARG203A, ARG203B, ARG212A, ARG212B, ARG233A, ARG233B, ARG272A, ARG272B, ARG284A, ARG284B, ARG316A, ARG316B, ARG333A, ARG333B, ARG336A, ARG336B, ARG47A, ARG47B, ARG52A, ARG52B, ARG54A, ARG54B, ARG85A, ARG85B, ARG9A, ARG9B, ASN129A, ASN129B, ASN134A, ASN134B, ASN152A, ASN152B, ASN215A, ASN215B, ASN293A, ASN293B, ASN317A, ASN317B, ASN323A, ASN323B, ASP104A, ASP104B, ASP127A, ASP127B, ASP144A, ASP144B, ASP156A, ASP156B, ASP185A, ASP185B, ASP190A, ASP190B, ASP210A, ASP210B, ASP218A, ASP218B, ASP225A, ASP225B, ASP28A, ASP28B, ASP295A, ASP295B, ASP32A, ASP48A, ASP48B, ASP78A, ASP78B, CYS229A, CYS229B, CYS297A, CYS297B, GLN116A, GLN116B, GLN122A, GLN122B, GLN123A, GLN123B, GLN176A, GLN176B, GLN182A, GLN182B, GLN197A, GLN197B, GLN243A, GLN243B, GLN327A, GLN327B, GLU145A, GLU145B, GLU174A, GLU174B, GLU228A, GLU228B, GLU241A, GLU241B, GLU306A, GLU306B, GLU310A, GLU310B, GLU315A, GLU315B, GLY113A, GLY113B, GLY115A, GLY115B, GLY118A, GLY118B, GLY125A, GLY125B, GLY135A, GLY135B, GLY141A, GLY141B, GLY143A, GLY143B, GLY155A, GLY155B, GLY158A, GLY158B, GLY159A, GLY159B, GLY160A, GLY160B, GLY167A, GLY167B, GLY179A, GLY179B, GLY17A, GLY17B, GLY181A, GLY181B, GLY191A, GLY191B, GLY206A, GLY206B, GLY213A, GLY213B, GLY219A, GLY219B, GLY220A, GLY220B, GLY232A, GLY232B, GLY238A, GLY238B, GLY288A, GLY288B, GLY305A, GLY305B, GLY324A, GLY324B, GLY325A, GLY325B, GLY3A, GLY3B, GLY7A, GLY7B, HIS126A, HIS126B, HIS138A, HIS138B, HIS21A, HIS21B, HIS308A, HIS308B, HIS312A, HIS312B, ILE107A, ILE107B, ILE128A, ILE128B, ILE131A, ILE131B, ILE136A, ILE136B, ILE140A, ILE140B, ILE168A, ILE168B, ILE16A, ILE16B, ILE196A, ILE196B, ILE240A, ILE240B, ILE25A, ILE25B, ILE313A, ILE313B, ILE314A, ILE314B, LEU133A, LEU133B, LEU137A, LEU137B, LEU151A, LEU151B, LEU153A, LEU153B, LEU164A, LEU164B, LEU165A, LEU165B, LEU169A, LEU169B, LEU172A, LEU172B, LEU195A, LEU195B, LEU217A, LEU217B, LEU26A, LEU26B, LEU29A, LEU29B, LEU302A, LEU302B, LEU51A, LEU51B, LEU5A, LEU5B, LEU8A, LEU8B, LYS180A, LYS180B, MET111A, MET111B, MET162A, MET162B, MET188A, MET188B, MET198A, MET198B, MET199A, MET199B, MET202A, MET202B, MET207A, MET207B, MET216A, MET216B, MET24A, MET24B, MET329A, MET329B, MET50A, MET50B, PHE157A, PHE157B, PHE163A, PHE163B, PHE244A, PHE244B, PHE291A, PHE291B, PHE304A, PHE304B, PHE319A, PHE319B, PHE334A, PHE334B, PRO119A, PRO119B, PRO147A, PRO147B, PRO149A, PRO149B, PRO150A, PRO150B, PRO18A, PRO18B, PRO20A, PRO20B, PRO222A, PRO222B, PRO300A, PRO300B, PRO311A, PRO311B, PRO328A, PRO328B, PRO330A, PRO330B, PRO332A, PRO332B, PRO342A, PRO342B, PRO345A, PRO345B, PRO4A, PRO4B, PRO86A, PRO86B, PRO96A, PRO96B, SER121A, SER121B, SER132A, SER132B, SER161A, SER161B, SER177A, SER177B, SER178A, SER178B, SER192A, SER192B, SER193A, SER193B, SER294A, SER294B, SER335A, SER335B, SER46A, SER46B, SER6A, SER6B, THR112A, THR112B, THR117A, THR117B, THR205A, THR205B, THR209A, THR209B, THR211A, THR211B, THR226A, THR226B, THR276A, THR276B, THR299A, THR299B, THR318A, THR318B, THR337A, THR337B, TRP114A, TRP114B, TRP173A, TRP173B, TRP200A, TRP200B, TRP208A, TRP208B, TRP326A, TRP326B, TYR108A, TYR108B, TYR130A, TYR130B, TYR223A, TYR223B, TYR224A, TYR224B, TYR227A, TYR227B, TYR234A, TYR234B, TYR245B, TYR320A, TYR320B, VAL148A, VAL148B, VAL154A, VAL154B, VAL166A, VAL166B, VAL183A, VAL183B, VAL184A, VAL184B, VAL189A, VAL189B, VAL194A, VAL194B, VAL235A, VAL235B, VAL237A, VAL237B, VAL298A, VAL298B, VAL301A, VAL301B, VAL307A, VAL307B, VAL79A, VAL79B
• A-C: ARG91C, GLU315A
• A-D: ALA246A, ALA246D, ALA247A, ALA247D, ALA250A, ALA250D, ALA289A, ALA289D, ALA292A, ALA292D, ALA296A, ALA296D, ASN293A, ASN293D, ASP255D, ASP283D, ASP285A, ASP285D, ASP295A, ASP295D, GLY251A, GLY251D, GLY253A, GLY253D, GLY288A, GLY288D, HIS282A, HIS282D, HIS286A, HIS286D, LEU249A, LEU249D, LEU252A, LEU252D, LEU254A, LEU254D, MET248A, MET248D, PHE291A, PHE291D, SER281D, SER294A, SER294D, TRP287A, TRP287D, VAL290A, VAL290D
• B-C: ARG85B, ARG91B, GLN122B, GLN122C, GLU97B, GLU97C, GLY118C, PRO119C, THR117C
• B-D: ARG120B, ARG91B, ASN293D, GLN122B, GLN123B, GLU315D, PRO119B
• C-D: ALA109C, ALA109D, ALA124C, ALA124D, ALA139C, ALA139D, ALA170C, ALA170D, ALA171C, ALA171D, ALA186C, ALA186D, ALA187C, ALA187D, ALA201C, ALA201D, ALA204C, ALA204D, ALA214C, ALA214D, ALA221C, ALA221D, ALA22C, ALA22D, ALA236C, ALA236D, ALA239C, ALA239D, ALA247C, ALA247D, ALA289C, ALA292C, ALA292D, ALA296C, ALA296D, ALA2C, ALA2D, ALA303C, ALA303D, ALA31C, ALA31D, ALA322C, ALA322D, ALA331C, ALA331D, ALA338C, ALA338D, ALA49C, ALA49D, ARG105C, ARG105D, ARG110C, ARG110D, ARG120C, ARG120D, ARG142C, ARG142D, ARG146C, ARG146D, ARG175C, ARG175D, ARG203C, ARG203D, ARG212C, ARG212D, ARG233C, ARG233D, ARG272C, ARG272D, ARG284C, ARG284D, ARG316C, ARG316D, ARG333C, ARG333D, ARG336C, ARG336D, ARG47C, ARG47D, ARG52C, ARG52D, ARG54C, ARG54D, ARG85C, ARG85D, ARG9C, ARG9D, ASN129C, ASN129D, ASN134C, ASN134D, ASN152C, ASN152D, ASN215C, ASN215D, ASN293C, ASN293D, ASN317C, ASN317D, ASN323C, ASN323D, ASP104C, ASP104D, ASP127C, ASP127D, ASP144C, ASP144D, ASP156C, ASP156D, ASP185C, ASP185D, ASP190C, ASP190D, ASP210C, ASP210D, ASP218C, ASP218D, ASP225C, ASP225D, ASP28C, ASP28D, ASP295C, ASP295D, ASP32D, ASP48C, ASP48D, ASP78C, ASP78D, CYS229C, CYS229D, CYS297C, CYS297D, GLN116C, GLN116D, GLN122C, GLN122D, GLN123C, GLN123D, GLN176C, GLN176D, GLN182C, GLN182D, GLN197C, GLN197D, GLN243C, GLN243D, GLN327C, GLN327D, GLU145C, GLU145D, GLU174C, GLU174D, GLU228C, GLU228D, GLU241C, GLU241D, GLU306C, GLU306D, GLU310C, GLU310D, GLU315C, GLU315D, GLY113C, GLY113D, GLY115C, GLY115D, GLY118C, GLY118D, GLY125C, GLY125D, GLY135C, GLY135D, GLY141C, GLY141D, GLY143C, GLY143D, GLY155C, GLY155D, GLY158C, GLY158D, GLY159C, GLY159D, GLY160C, GLY160D, GLY167C, GLY167D, GLY179C, GLY179D, GLY17C, GLY17D, GLY181C, GLY181D, GLY191C, GLY191D, GLY206C, GLY206D, GLY213C, GLY213D, GLY219C, GLY219D, GLY220C, GLY220D, GLY232C, GLY232D, GLY238C, GLY238D, GLY288C, GLY288D, GLY305C, GLY305D, GLY324C, GLY324D, GLY325C, GLY325D, GLY3C, GLY3D, GLY7C, GLY7D, HIS126C, HIS126D, HIS138C, HIS138D, HIS21C, HIS21D, HIS308C, HIS308D, HIS312C, HIS312D, ILE107C, ILE107D, ILE128C, ILE128D, ILE131C, ILE131D, ILE136C, ILE136D, ILE140C, ILE140D, ILE168C, ILE168D, ILE16C, ILE16D, ILE196C, ILE196D, ILE240C, ILE240D, ILE25C, ILE25D, ILE313C, ILE313D, ILE314C, ILE314D, LEU133C, LEU133D, LEU137C, LEU137D, LEU151C, LEU151D, LEU153C, LEU153D, LEU164C, LEU164D, LEU165C, LEU165D, LEU169C, LEU169D, LEU172C, LEU172D, LEU195C, LEU195D, LEU217C, LEU217D, LEU26C, LEU26D, LEU29C, LEU29D, LEU302C, LEU302D, LEU51C, LEU51D, LEU5C, LEU5D, LEU8C, LEU8D, LYS180C, LYS180D, MET111C, MET111D, MET162C, MET162D, MET188C, MET188D, MET198C, MET198D, MET199C, MET199D, MET202C, MET202D, MET207C, MET207D, MET216C, MET216D, MET24C, MET24D, MET329C, MET329D, MET50C, MET50D, PHE157C, PHE157D, PHE163C, PHE163D, PHE244C, PHE244D, PHE291C, PHE291D, PHE304C, PHE304D, PHE319C, PHE319D, PHE334C, PHE334D, PRO119C, PRO119D, PRO147C, PRO147D, PRO149C, PRO149D, PRO150C, PRO150D, PRO18C, PRO18D, PRO20C, PRO20D, PRO222C, PRO222D, PRO300C, PRO300D, PRO311C, PRO311D, PRO328C, PRO328D, PRO330C, PRO330D, PRO332C, PRO332D, PRO342C, PRO342D, PRO345C, PRO345D, PRO4C, PRO4D, PRO86C, PRO86D, PRO96C, PRO96D, SER121C, SER121D, SER132C, SER132D, SER161C, SER161D, SER177C, SER177D, SER178C, SER178D, SER192C, SER192D, SER193C, SER193D, SER294C, SER294D, SER335C, SER335D, SER46C, SER46D, SER6C, SER6D, THR112C, THR112D, THR117C, THR117D, THR205C, THR205D, THR209C, THR209D, THR211C, THR211D, THR226C, THR226D, THR276C, THR276D, THR299C, THR299D, THR318C, THR318D, THR337C, THR337D, TRP114C, TRP114D, TRP173C, TRP173D, TRP200C, TRP200D, TRP208C, TRP208D, TRP326C, TRP326D, TYR108C, TYR108D, TYR130C, TYR130D, TYR223C, TYR223D, TYR224C, TYR224D, TYR227C, TYR227D, TYR234C, TYR234D, TYR320C, TYR320D, VAL148C, VAL148D, VAL154C, VAL154D, VAL166C, VAL166D, VAL183C, VAL183D, VAL184C, VAL184D, VAL189C, VAL189D, VAL194C, VAL194D, VAL235C, VAL235D, VAL237C, VAL237D, VAL290C, VAL298C, VAL298D, VAL301C, VAL301D, VAL307C, VAL307D, VAL79C, VAL79D