3R4E

crystal structure of the a314p mutant of mannonate dehydratase from novosphingobium aromaticivorans complexed with mg and d-mannonate

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 218
  • Norm. En. per Res.: -4.4822
• 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	-94.0752	-135.6385	-753.792	-983.5057	220	32	14	28113	16	50	66
A-C	-52.113	6.9475	-249.338	-294.5035	110	5	1	9763	2	33	39
A-D	-72.659	31.4086	-332.038	-373.2884	140	10	3	14455	0	38	47
B-D	-50.3999	-10.1594	-248.731	-309.2903	110	6	1	9925	4	33	38
C-D	-90.2445	-134.8037	-752.071	-977.1192	218	37	14	28115	16	50	68

Interface residues

• A-B: ALA241A, ALA241B, ALA246A, ALA246B, ALA270A, ALA270B, ALA284A, ALA284B, ALA387A, ALA387B, ALA392A, ALA392B, ALA45A, ALA45B, ALA52A, ALA52B, ALA74A, ALA74B, ALA85A, ALA85B, ARG147B, ARG15A, ARG15B, ARG214A, ARG214B, ARG283A, ARG283B, ARG297B, ARG393A, ARG393B, ARG39A, ARG39B, ARG62A, ARG62B, ARG72A, ARG72B, ARG77A, ARG77B, ARG78A, ARG78B, ARG84A, ARG84B, ASN16A, ASN16B, ASN243A, ASN243B, ASN265A, ASN265B, ASN276A, ASN37A, ASN37B, ASN401A, ASN401B, ASP210A, ASP210B, ASP237A, ASP237B, ASP269A, ASP269B, ASP272A, ASP272B, ASP316A, ASP316B, ASP396A, ASP396B, ASP59A, ASP59B, ASP65A, ASP65B, CYS54A, CYS54B, GLN244A, GLN244B, GLN275A, GLN275B, GLN48A, GLN48B, GLN68A, GLN68B, GLU236A, GLU236B, GLU242A, GLU242B, GLU245A, GLU245B, GLU262A, GLU262B, GLU40A, GLU40B, GLU49A, GLU49B, GLU64A, GLU64B, GLY261A, GLY261B, GLY288A, GLY288B, GLY38A, GLY38B, GLY397A, GLY397B, GLY57A, GLY73A, GLY73B, GLY79A, GLY79B, HIS212A, HIS212B, HIS213A, HIS213B, HIS312A, HIS312B, HIS50A, HIS50B, ILE263A, ILE263B, ILE267A, ILE267B, ILE56A, ILE56B, ILE66A, ILE66B, ILE86A, ILE86B, LEU175A, LEU175B, LEU317A, LEU317B, LEU36A, LEU36B, LEU389A, LEU389B, LEU394A, LEU394B, LEU41A, LEU41B, LEU47A, LEU47B, LEU55A, LEU55B, LYS271A, LYS271B, MET399A, MET399B, MET58A, MET58B, MET83A, MET83B, PHE264A, PHE264B, PRO176A, PRO176B, PRO240A, PRO240B, PRO314A, PRO314B, PRO386A, PRO386B, PRO390A, PRO390B, PRO53A, PRO53B, PRO80A, PRO80B, SER174A, SER174B, SER177A, SER177B, SER42A, SER42B, THR266A, THR266B, THR285A, THR285B, THR35A, THR35B, THR398A, THR398B, THR82A, THR82B, TRP268A, TRP268B, TRP400A, TRP400B, TRP402A, TRP402B, TRP67A, TRP67B, TRP76A, TRP76B, TYR384A, TYR384B, TYR388A, TYR388B, TYR46A, TYR46B, TYR69A, TYR69B, TYR71A, TYR71B, TYR75A, TYR75B, VAL178A, VAL178B, VAL18A, VAL18B, VAL287A, VAL287B, VAL391A, VAL391B, VAL43A, VAL43B, VAL44A, VAL44B, VAL51A, VAL51B, VAL70A, VAL70B, VAL81A, VAL81B
• A-C: ALA220C, ALA221C, ALA241C, ALA246C, ALA302A, ARG112A, ARG114A, ARG184C, ARG198A, ARG214C, ARG248A, ARG248C, ARG251A, ARG308A, ARG393C, ASN188C, ASN222C, ASN243C, ASN276A, ASN334A, ASN401C, ASP115A, ASP182C, ASP204A, ASP272A, ASP280A, ASP329A, ASP396C, CYS238C, GLN218C, GLN231A, GLN244C, GLN252A, GLN252C, GLN275A, GLN277A, GLN306A, GLU219C, GLU228A, GLU242C, GLU245C, GLU361A, GLU395C, GLY116A, GLY202A, GLY224C, GLY336A, GLY397C, HIS205A, HIS206A, HIS213C, HIS253A, HIS253C, ILE117A, ILE274A, ILE279A, ILE337A, LEU187C, LEU207A, LEU223C, LEU232A, LEU249A, LEU249C, LEU258A, LEU278A, LEU278C, LEU301A, LEU304A, LEU394C, LYS144A, LYS185C, LYS192C, LYS225A, LYS225C, MET118A, MET226C, MET399C, PHE203A, PHE233A, PHE247C, PHE335A, PHE363A, PRO191C, PRO217C, PRO229A, PRO240C, PRO257A, PRO333A, SER113A, SER303A, THR183C, THR216C, THR239C, THR254A, THR254C, THR256A, THR398C, TRP181C, TRP234A, TRP331A, TRP400C, TYR215C, TYR230A, TYR281A, TYR305A, VAL250A, VAL250C, VAL255A, VAL307A, VAL332A
• A-D: ALA101A, ALA101D, ALA299A, ALA299D, ALA302A, ALA302D, ALA98A, ALA98D, ARG-3A, ARG112A, ARG112D, ARG114A, ARG114D, ARG296A, ARG296D, ARG297A, ARG297D, ARG61A, ARG61D, ARG62A, ARG62D, ARG72A, ARG72D, ARG77A, ARG77D, ASN334A, ASN334D, ASP115A, ASP115D, ASP272A, ASP272D, ASP300A, ASP300D, ASP354D, ASP59A, ASP59D, ASP65A, ASP65D, GLN107A, GLN107D, GLN275A, GLN275D, GLN277A, GLN277D, GLN306A, GLN306D, GLN68A, GLN68D, GLU366A, GLU366D, GLU64A, GLU64D, GLY-2A, GLY-7A, GLY102A, GLY102D, GLY110A, GLY110D, GLY111A, GLY111D, GLY365D, GLY371D, HIS294A, HIS294D, ILE267A, ILE267D, ILE274A, ILE274D, ILE298A, ILE298D, ILE63A, ILE63D, ILE66A, ILE66D, ILE96A, ILE96D, LEU-6A, LEU105A, LEU105D, LEU108A, LEU108D, LEU109A, LEU109D, LEU292A, LEU292D, LEU301A, LEU301D, LEU304A, LEU304D, LEU93A, LEU93D, LYS271A, LYS271D, LYS97A, LYS97D, LYS99A, LYS99D, MET100A, MET100D, MET103A, MET103D, MET1A, MET1D, PHE335A, PHE335D, PRO-4A, PRO104A, PRO104D, PRO333A, PRO333D, PRO368D, PRO60A, PRO60D, SER-1A, SER-8A, SER113A, SER113D, SER303A, SER303D, THR293A, THR293D, THR330A, THR330D, THR367D, TRP268A, TRP268D, TRP331A, TRP331D, TRP356D, TRP67A, TRP67D, TRP94A, TRP94D, TYR106A, TYR106D, TYR305A, TYR305D, VAL-5A, VAL332A, VAL332D
• B-D: ALA220B, ALA221B, ALA241B, ALA246B, ALA302D, ARG112D, ARG114D, ARG184B, ARG198D, ARG214B, ARG248B, ARG248D, ARG251D, ARG308D, ARG393B, ASN188B, ASN222B, ASN243B, ASN276D, ASN334D, ASN401B, ASP115D, ASP182B, ASP204D, ASP272D, ASP280D, ASP329D, ASP396B, CYS238B, GLN218B, GLN231D, GLN244B, GLN252B, GLN252D, GLN275D, GLN277D, GLN306D, GLU219B, GLU228D, GLU242B, GLU245B, GLU361D, GLU395B, GLY116D, GLY202D, GLY224B, GLY336D, GLY397B, HIS205D, HIS206D, HIS213B, HIS253B, HIS253D, ILE117D, ILE274D, ILE279D, LEU187B, LEU207D, LEU223B, LEU232D, LEU249B, LEU249D, LEU258D, LEU278B, LEU278D, LEU301D, LEU304D, LEU394B, LYS144D, LYS185B, LYS192B, LYS225B, LYS225D, MET118D, MET226B, MET399B, PHE203D, PHE233D, PHE247B, PHE335D, PHE363D, PRO191B, PRO217B, PRO229D, PRO240B, PRO257D, PRO333D, SER113D, SER303D, THR183B, THR216B, THR239B, THR254B, THR254D, THR256D, THR330D, THR398B, TRP181B, TRP234D, TRP331D, TRP400B, TYR215B, TYR230D, TYR281D, TYR305D, VAL250B, VAL250D, VAL255D, VAL307D, VAL332D
• C-D: ALA241C, ALA241D, ALA246C, ALA246D, ALA270C, ALA270D, ALA284C, ALA284D, ALA387C, ALA387D, ALA392C, ALA392D, ALA45C, ALA45D, ALA52C, ALA52D, ALA74C, ALA74D, ALA85C, ALA85D, ARG147C, ARG15C, ARG15D, ARG214C, ARG214D, ARG283C, ARG283D, ARG393C, ARG393D, ARG39C, ARG39D, ARG62C, ARG62D, ARG72C, ARG72D, ARG77C, ARG77D, ARG78C, ARG78D, ARG84C, ARG84D, ASN16C, ASN16D, ASN243C, ASN243D, ASN265C, ASN265D, ASN276C, ASN37C, ASN37D, ASN401C, ASN401D, ASP210C, ASP210D, ASP237C, ASP237D, ASP269C, ASP269D, ASP272C, ASP272D, ASP316C, ASP316D, ASP396C, ASP396D, ASP59C, ASP59D, ASP65C, ASP65D, CYS54C, CYS54D, GLN244C, GLN244D, GLN275C, GLN275D, GLN48C, GLN48D, GLN68C, GLN68D, GLU236C, GLU236D, GLU242C, GLU242D, GLU245C, GLU245D, GLU262C, GLU262D, GLU40C, GLU40D, GLU49C, GLU49D, GLU64C, GLU64D, GLY261C, GLY261D, GLY288C, GLY288D, GLY38C, GLY38D, GLY397C, GLY397D, GLY73C, GLY73D, GLY79C, GLY79D, HIS212C, HIS212D, HIS213C, HIS213D, HIS312C, HIS312D, HIS50C, HIS50D, ILE263C, ILE263D, ILE267C, ILE267D, ILE56C, ILE56D, ILE66C, ILE66D, ILE86C, ILE86D, LEU175C, LEU175D, LEU301C, LEU317C, LEU317D, LEU36C, LEU36D, LEU389C, LEU389D, LEU394C, LEU394D, LEU41C, LEU41D, LEU47C, LEU47D, LEU55C, LEU55D, LYS271C, LYS271D, LYS385C, MET399C, MET399D, MET58C, MET58D, MET83C, MET83D, PHE264C, PHE264D, PRO176C, PRO176D, PRO240C, PRO240D, PRO314C, PRO314D, PRO386C, PRO386D, PRO390C, PRO390D, PRO53C, PRO53D, PRO80C, PRO80D, SER177C, SER177D, SER42C, SER42D, THR266C, THR266D, THR285C, THR285D, THR35C, THR35D, THR398C, THR398D, THR82C, THR82D, TRP268C, TRP268D, TRP400C, TRP400D, TRP402C, TRP402D, TRP67C, TRP67D, TRP76C, TRP76D, TYR384C, TYR384D, TYR388C, TYR388D, TYR46C, TYR46D, TYR69C, TYR69D, TYR71C, TYR71D, TYR75C, TYR75D, VAL178C, VAL178D, VAL18C, VAL18D, VAL287C, VAL287D, VAL391C, VAL391D, VAL43C, VAL43D, VAL44C, VAL44D, VAL51C, VAL51D, VAL70C, VAL70D, VAL81C, VAL81D