3QHX

crystal structure of cystathionine gamma-synthase metb (cgs) from mycobacterium ulcerans agy99 bound to hepes

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 79
  • Norm. En. per Res.: -5.1771
• 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	-71.4921	-4.6128	-625.216	-701.3208	222	16	28	24962	8	27	28
A-C	-140.6316	-58.8773	-429.953	-629.4619	140	19	11	16955	6	52	39
A-D	-71.822	-14.5827	-317.12	-403.5247	78	10	14	11091	0	4	7
B-C	-73.286	-14.3184	-321.389	-408.9934	79	14	14	11211	0	4	7
B-D	-158.0739	-90.0502	-430.564	-678.688	139	20	11	16807	7	52	39
C-D	-97.2423	-5.593	-595.717	-698.5523	208	15	26	23217	8	29	27

Interface residues

• A-B: ALA239A, ALA239B, ALA241A, ALA241B, ALA248A, ALA248B, ALA321A, ALA321B, ALA326A, ALA326B, ALA334A, ALA334B, ALA349A, ALA349B, ALA38A, ALA38B, ALA43A, ALA43B, ALA57A, ALA57B, ALA88A, ALA88B, ALA89A, ALA89B, ALA90A, ALA90B, ALA93A, ALA93B, ALA96A, ALA96B, ARG116A, ARG116B, ARG318A, ARG368A, ARG368B, ARG51A, ARG51B, ARG58A, ARG58B, ARG64A, ARG64B, ARG95A, ARG95B, ARG99A, ARG99B, ASN126A, ASN126B, ASN158A, ASN237A, ASN237B, ASN61A, ASN61B, ASP102A, ASP102B, ASP119A, ASP119B, ASP215A, ASP215B, ASP247A, ASP247B, ASP45A, ASP45B, ASP91A, ASP91B, CYS325A, CYS325B, CYS92A, CYS92B, GLN236A, GLN236B, GLN323A, GLN323B, GLN44A, GLN44B, GLU322A, GLU322B, GLU335A, GLU335B, GLU341A, GLU341B, GLU345A, GLU345B, GLU55A, GLU55B, GLY101A, GLY101B, GLY112A, GLY112B, GLY113A, GLY113B, GLY124A, GLY124B, GLY218A, GLY218B, GLY238A, GLY238B, GLY240A, GLY240B, GLY244A, GLY244B, GLY46A, GLY46B, GLY48A, GLY48B, GLY49A, GLY49B, GLY60A, GLY60B, GLY86A, GLY86B, HIS213A, HIS213B, HIS346A, HIS346B, HIS352A, ILE118A, ILE332A, ILE332B, ILE344A, ILE344B, ILE36A, ILE36B, LEU117A, LEU117B, LEU235A, LEU235B, LEU250A, LEU250B, LEU324A, LEU333A, LEU333B, LEU337A, LEU337B, LEU343A, LEU343B, LEU50A, LEU50B, LEU94A, LEU94B, LEU98A, LEU98B, LYS120A, LYS120B, LYS327A, LYS327B, MET350A, MET87A, MET87B, MET97A, MET97B, PHE122A, PHE122B, PHE234A, PHE234B, PHE246A, PHE246B, PHE42A, PHE42B, PHE83A, PHE83B, PRO100A, PRO100B, PRO243A, PRO243B, PRO245A, PRO245B, PRO347A, PRO347B, SER205A, SER205B, SER214A, SER214B, SER336A, SER336B, SER339A, SER339B, SER348A, SER39A, SER39B, SER40A, SER40B, SER84A, SER84B, SER85A, SER85B, THR114A, THR114B, THR123A, THR123B, THR185A, THR185B, THR207A, THR207B, THR41A, THR41B, THR59A, THR59B, TRP125A, TRP125B, TYR111A, TYR111B, TYR249B, TYR37A, TYR37B, TYR54A, TYR54B, TYR56A, TYR56B, VAL121A, VAL121B, VAL127A, VAL127B, VAL216A, VAL216B, VAL217A, VAL217B, VAL242A, VAL242B, VAL367A, VAL367B, VAL47A, VAL47B
• A-C: ALA12A, ALA12C, ALA15A, ALA15C, ALA18A, ALA18C, ALA31A, ALA31C, ALA334A, ALA334C, ALA34C, ALA377A, ALA377C, ARG17A, ARG17C, ARG24A, ARG24C, ARG253A, ARG253C, ARG261A, ARG261C, ARG264A, ARG264C, ASN268A, ASN268C, ASN329A, ASN329C, ASN33A, ASN33C, ASP215A, ASP215C, ASP247A, ASP247C, ASP375A, ASP375C, ASP378A, ASP378C, ASP381A, ASP381C, ASP382A, ASP382C, GLN263A, GLN263C, GLU267A, GLU267C, GLU335A, GLU335C, GLU341A, GLU341C, GLU374A, GLU374C, GLY13A, GLY13C, GLY211A, GLY211C, GLY212A, GLY212C, GLY254A, GLY254C, GLY30A, GLY30C, GLY372A, GLY372C, HIS20A, HIS20C, HIS213A, HIS213C, HIS265A, HIS265C, ILE19A, ILE19C, ILE210A, ILE210C, ILE330A, ILE330C, ILE332A, ILE332C, ILE36A, ILE36C, ILE373A, ILE373C, LEU14A, LEU14C, LEU250A, LEU250C, LEU255A, LEU255C, LEU258A, LEU258C, LEU260A, LEU260C, LEU333A, LEU333C, LEU343A, LEU343C, LEU379A, LEU379C, LYS256A, LYS256C, MET252A, MET252C, MET262A, MET262C, PHE246A, PHE246C, PHE331A, PHE331C, PRO25A, PRO25C, SER214A, SER214C, SER336A, SER336C, SER339A, SER339C, SER342A, SER342C, THR16A, THR16C, THR206A, THR206C, THR251A, THR251C, THR257A, THR257C, TYR209A, TYR209C, TYR23A, TYR249A, TYR249C, VAL216A, VAL216C, VAL259A, VAL259C, VAL32A, VAL32C, VAL340A, VAL340C, VAL376A, VAL376C
• A-D: ALA28A, ALA28D, ALA31A, ALA31D, ALA34A, ALA34D, ALA38A, ALA38D, ALA43A, ALA43D, ALA57D, ARG24A, ARG24D, ARG253A, ARG253D, ARG51A, ARG51D, ASN33A, ASN33D, ASN61A, ASN61D, ASP247A, ASP26A, ASP26D, ASP45A, ASP45D, GLN44A, GLN44D, GLU55A, GLU55D, GLY30A, GLY30D, GLY52A, GLY52D, GLY53A, GLY53D, ILE36A, ILE36D, LEU250A, LEU250D, LEU50A, LEU50D, LYS256A, LYS256D, PHE246A, PHE246D, PHE42A, PHE42D, PRO245A, PRO245D, PRO25A, PRO25D, PRO27A, PRO27D, PRO35A, PRO35D, PRO62A, PRO62D, SER39A, SER39D, SER40A, SER40D, THR29A, THR29D, THR41A, THR41D, THR63A, THR63D, TYR23A, TYR23D, TYR249A, TYR249D, TYR37A, TYR37D, TYR54A, TYR54D, VAL32A, VAL32D
• B-C: ALA28B, ALA28C, ALA31B, ALA31C, ALA34B, ALA34C, ALA38B, ALA38C, ALA43B, ALA43C, ALA57B, ARG24B, ARG24C, ARG253B, ARG253C, ARG51B, ARG51C, ASN33B, ASN33C, ASN61B, ASN61C, ASP247B, ASP247C, ASP26B, ASP26C, ASP45B, ASP45C, GLN44B, GLN44C, GLU55B, GLU55C, GLY30B, GLY30C, GLY52B, GLY52C, GLY53B, GLY53C, ILE36B, ILE36C, LEU250B, LEU250C, LEU50B, LEU50C, LYS256B, LYS256C, PHE246B, PHE246C, PHE42B, PHE42C, PRO245B, PRO245C, PRO25B, PRO25C, PRO27B, PRO27C, PRO35B, PRO35C, PRO62B, PRO62C, SER39B, SER39C, SER40B, SER40C, THR29B, THR29C, THR41B, THR41C, THR63B, THR63C, TYR23B, TYR23C, TYR249B, TYR249C, TYR37B, TYR37C, TYR54B, TYR54C, VAL32B, VAL32C
• B-D: ALA12B, ALA12D, ALA15B, ALA15D, ALA18B, ALA18D, ALA31B, ALA31D, ALA334B, ALA334D, ALA377B, ALA377D, ARG17B, ARG17D, ARG24B, ARG24D, ARG253B, ARG253D, ARG261B, ARG261D, ARG264B, ARG264D, ASN268B, ASN268D, ASN329B, ASN329D, ASN33B, ASN33D, ASP215B, ASP215D, ASP247B, ASP247D, ASP375B, ASP375D, ASP378B, ASP378D, ASP381B, ASP381D, ASP382B, ASP382D, GLN263B, GLN263D, GLU267B, GLU267D, GLU335B, GLU335D, GLU341B, GLU341D, GLU374B, GLU374D, GLY13B, GLY13D, GLY211B, GLY211D, GLY212B, GLY212D, GLY254B, GLY254D, GLY30B, GLY30D, GLY372B, GLY372D, HIS20B, HIS20D, HIS213B, HIS213D, HIS265B, HIS265D, ILE19B, ILE19D, ILE210B, ILE210D, ILE330B, ILE330D, ILE332B, ILE332D, ILE36B, ILE36D, ILE373B, ILE373D, LEU14B, LEU14D, LEU250B, LEU250D, LEU255B, LEU255D, LEU258B, LEU258D, LEU260B, LEU260D, LEU333B, LEU333D, LEU343B, LEU343D, LEU379B, LEU379D, LYS256B, LYS256D, MET252B, MET252D, MET262B, MET262D, PHE246B, PHE246D, PHE331B, PHE331D, PRO25B, PRO25D, SER214B, SER214D, SER336B, SER336D, SER339B, SER339D, SER342B, SER342D, THR16B, THR16D, THR206B, THR206D, THR207B, THR251B, THR251D, THR257B, THR257D, TYR23B, TYR23D, TYR249B, TYR249D, VAL216B, VAL216D, VAL259B, VAL259D, VAL32B, VAL32D, VAL340B, VAL340D, VAL376B, VAL376D
• C-D: ALA239C, ALA239D, ALA241C, ALA241D, ALA248C, ALA248D, ALA321C, ALA326C, ALA326D, ALA334C, ALA334D, ALA349C, ALA349D, ALA38C, ALA38D, ALA43C, ALA43D, ALA57C, ALA57D, ALA88C, ALA88D, ALA89C, ALA89D, ALA90C, ALA90D, ALA93C, ALA96C, ALA96D, ARG116C, ARG116D, ARG368C, ARG368D, ARG51C, ARG51D, ARG58C, ARG58D, ARG64C, ARG64D, ARG95C, ARG95D, ARG99C, ARG99D, ASN126C, ASN126D, ASN237C, ASN237D, ASN61C, ASN61D, ASP102C, ASP102D, ASP119C, ASP119D, ASP215C, ASP215D, ASP247C, ASP247D, ASP45C, ASP45D, ASP91C, ASP91D, CYS325C, CYS325D, CYS92C, CYS92D, GLN236C, GLN236D, GLN323C, GLN44C, GLN44D, GLU322C, GLU335C, GLU335D, GLU341C, GLU341D, GLU345C, GLU345D, GLU55C, GLU55D, GLY101C, GLY101D, GLY112C, GLY112D, GLY113C, GLY113D, GLY124C, GLY124D, GLY211C, GLY211D, GLY212C, GLY212D, GLY218C, GLY218D, GLY238C, GLY238D, GLY240C, GLY240D, GLY244C, GLY244D, GLY46D, GLY48D, GLY49C, GLY49D, GLY60C, GLY60D, GLY86C, GLY86D, HIS213C, HIS213D, HIS346C, HIS346D, HIS352D, ILE332C, ILE332D, ILE344C, ILE344D, ILE36C, ILE36D, LEU117C, LEU117D, LEU235C, LEU235D, LEU250C, LEU250D, LEU333C, LEU333D, LEU337C, LEU337D, LEU343C, LEU343D, LEU50C, LEU50D, LEU94C, LEU94D, LEU98C, LEU98D, LYS120C, LYS120D, LYS327C, MET350C, MET350D, MET87C, MET87D, MET97C, MET97D, PHE122C, PHE122D, PHE234C, PHE234D, PHE246C, PHE246D, PHE42C, PHE42D, PHE83C, PHE83D, PRO100C, PRO100D, PRO243C, PRO243D, PRO245C, PRO245D, SER205C, SER205D, SER214C, SER214D, SER336C, SER336D, SER339C, SER339D, SER39C, SER39D, SER40C, SER40D, SER84C, SER84D, SER85C, SER85D, THR114C, THR114D, THR123C, THR123D, THR206D, THR207C, THR207D, THR41C, THR41D, THR59C, THR59D, TRP125C, TRP125D, TYR111C, TYR111D, TYR37C, TYR37D, TYR54C, TYR54D, TYR56C, TYR56D, VAL121C, VAL121D, VAL127C, VAL127D, VAL216C, VAL216D, VAL217C, VAL217D, VAL242C, VAL242D, VAL47D