3SC6

2.65 angstrom resolution crystal structure of dtdp-4-dehydrorhamnose reductase (rfbd) from bacillus anthracis str. ames in complex with nadp

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 73
  • Norm. En. per Res.: -2.8491
• 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	-5.736	-49.4376	-121.767	-176.9405	69	17	7	6604	3	14	17
A-C	-6.4235	-31.4252	-121.851	-159.6997	65	11	7	6339	2	14	16
A-D	0.0	0.0	-4.391	-4.391	24	0	0	444	0	9	11
B-C	-16.2799	-35.6042	-130.19	-182.0742	71	13	7	6619	3	15	18
B-F	-30.5556	-4.701	-87.4717	-122.7283	48	5	1	4011	3	14	12
C-E	-18.1164	31.437	-93.7677	-80.4472	52	4	1	4275	1	18	19
D-E	-23.1517	-53.9393	-130.897	-207.9879	73	21	7	6534	3	14	18
D-F	-23.8804	-34.6228	-134.259	-192.7622	73	9	7	6468	3	15	17
E-F	-17.5401	-34.3826	-122.626	-174.5487	68	10	7	6297	3	14	18

Interface residues

• A-B: ALA129B, ALA133B, ALA76B, ALA81B, ALA88B, ALA90B, ARG260A, ARG73B, ARG85B, ASN120A, ASN120B, ASN143A, ASN143B, ASN257A, ASN262A, ASN41B, ASN86B, ASP116A, ASP74B, GLN136A, GLN136B, GLN255A, GLN46B, GLN92A, GLN92B, GLU117A, GLU140A, GLU140B, GLY134B, GLY205A, GLY263A, GLY83B, HIS142A, HIS142B, HIS256A, ILE147A, ILE42B, ILE79B, ILE82B, LEU141B, LEU203A, LEU259A, LEU261A, LEU75B, LEU93B, LYS139A, LYS139B, LYS144A, LYS97A, MET258A, PHE118A, PHE137B, PHE146A, PHE264A, PRO121B, SER130B, SER202A, SER43B, THR201A, THR206A, THR40B, TYR132B, TYR145A, TYR204A, TYR207A, TYR77B, VAL138A, VAL78B, VAL89B
• A-C: ALA129A, ALA133A, ALA76A, ALA81A, ALA88A, ALA90A, ARG260C, ARG73A, ARG85A, ASN120A, ASN120C, ASN143A, ASN143C, ASN257C, ASN262C, ASN41A, ASN86A, ASP116C, ASP74A, GLN136A, GLN46A, GLN92A, GLN92C, GLU117C, GLU140A, GLU140C, GLY134A, GLY205C, GLY263C, HIS119C, HIS142A, HIS142C, ILE42A, ILE79A, ILE82A, LEU141A, LEU198C, LEU203C, LEU259C, LEU261C, LEU75A, LEU93A, LYS139A, LYS139C, LYS144C, LYS97C, MET258C, PHE118C, PHE137A, PHE146C, PHE264C, PRO121A, SER130A, SER202C, SER43A, THR201C, THR206C, THR40A, TYR132A, TYR145C, TYR204C, TYR207C, TYR77A, VAL78A, VAL89A
• A-D: ALA179D, ARG111A, ASP110A, ASP180A, ASP180D, GLU113A, GLU219A, GLU219D, ILE182A, ILE182D, LYS222A, LYS222D, LYS250A, LYS250D, PHE218A, PHE218D, PRO112A, PRO112D, PRO236A, PRO236D, SER214A, SER238D, TYR251A, TYR251D
• B-C: ALA122C, ALA129C, ALA133C, ALA76C, ALA81C, ALA88C, ALA90C, ARG260B, ARG73C, ARG85C, ASN120B, ASN120C, ASN143B, ASN143C, ASN257B, ASN262B, ASN41C, ASN86C, ASP116B, ASP74C, GLN136B, GLN136C, GLN46C, GLN92B, GLN92C, GLU117B, GLU140B, GLU140C, GLY134C, GLY205B, GLY263B, GLY83C, HIS119B, HIS142B, HIS142C, ILE147B, ILE42C, ILE79C, ILE82C, LEU141C, LEU198B, LEU203B, LEU259B, LEU261B, LEU75C, LEU93C, LYS139B, LYS139C, LYS144B, LYS97B, MET258B, PHE118B, PHE137C, PHE146B, PHE264B, PRO121C, PRO123C, SER130C, SER202B, SER43C, THR201B, THR206B, THR40C, TYR132C, TYR145B, TYR204B, TYR207B, TYR77C, VAL138B, VAL78C, VAL89C
• B-F: ALA179B, ALA179F, ASN233B, ASN233F, ASP110F, ASP180B, ASP180F, CYS215B, GLN108F, GLN181B, GLN181F, GLU174B, GLU219B, GLU219F, GLU240F, GLU241F, ILE175B, ILE182B, ILE182F, LEU235B, LEU235F, LYS222B, LYS222F, LYS250B, LYS250F, PHE218B, PHE218F, PRO112F, PRO236B, PRO236F, PRO249F, SER176B, SER214B, SER216B, SER216F, SER238B, SER238F, THR239B, THR239F, TYR251F, VAL177B, VAL177F, VAL178B, VAL178F, VAL234B, VAL234F, VAL237B, VAL237F
• C-E: ALA179C, ALA179E, ARG111C, ASN233E, ASP110C, ASP180C, ASP180E, CYS215E, GLN108C, GLN181C, GLN181E, GLU113C, GLU174E, GLU219C, GLU219E, GLU240C, GLU240E, GLU241C, GLU241E, GLY109C, ILE182C, ILE182E, ILE253C, LEU235C, LEU235E, LYS222C, LYS222E, LYS250C, LYS250E, PHE218C, PHE218E, PHE242E, PRO112C, PRO236C, PRO236E, SER216C, SER216E, SER238C, SER238E, THR239C, THR239E, TRP217E, TYR251C, TYR251E, VAL177C, VAL177E, VAL178C, VAL178E, VAL234C, VAL234E, VAL237C, VAL237E
• D-E: ALA122E, ALA129E, ALA133E, ALA76E, ALA81E, ALA88E, ALA90E, ARG260D, ARG73E, ARG85E, ASN120D, ASN120E, ASN143D, ASN143E, ASN257D, ASN262D, ASN41E, ASN86E, ASP116D, ASP74E, GLN136D, GLN136E, GLN46E, GLN92D, GLN92E, GLU117D, GLU140D, GLU140E, GLY134E, GLY205D, GLY263D, GLY83E, HIS119D, HIS142D, HIS142E, HIS200D, ILE147D, ILE42E, ILE79E, ILE82E, LEU141E, LEU198D, LEU203D, LEU259D, LEU261D, LEU75E, LEU93E, LYS139D, LYS139E, LYS144D, LYS97D, MET258D, PHE118D, PHE137E, PHE146D, PHE264D, PRO121E, PRO123E, SER130E, SER202D, SER43E, THR201D, THR206D, THR40E, TYR132E, TYR145D, TYR204D, TYR207D, TYR77E, VAL138D, VAL45E, VAL78E, VAL89E
• D-F: ALA122D, ALA129D, ALA133D, ALA76D, ALA81D, ALA88D, ALA90D, ARG260F, ARG73D, ARG85D, ASN120D, ASN120F, ASN143D, ASN143F, ASN257F, ASN262F, ASN41D, ASN86D, ASP116F, ASP74D, GLN136D, GLN136F, GLN255F, GLN46D, GLN92D, GLN92F, GLU113F, GLU117F, GLU140D, GLU140F, GLY134D, GLY205F, GLY263F, GLY83D, HIS119F, HIS142D, HIS142F, HIS200F, ILE147F, ILE42D, ILE79D, ILE82D, LEU141D, LEU198F, LEU203F, LEU259F, LEU261F, LEU75D, LEU93D, LYS139D, LYS139F, LYS144F, LYS97F, MET258F, PHE118F, PHE137D, PHE146F, PHE264F, PRO121D, PRO123D, SER130D, SER202F, SER43D, THR201F, THR206F, THR40D, TYR132D, TYR145F, TYR204F, TYR207F, TYR77D, VAL78D, VAL89D
• E-F: ALA129F, ALA133F, ALA76F, ALA81F, ALA88F, ALA90F, ARG260E, ARG73F, ARG85F, ASN120E, ASN120F, ASN143E, ASN143F, ASN257E, ASN262E, ASN41F, ASN86F, ASP116E, ASP74F, GLN136F, GLN46F, GLN92E, GLN92F, GLU117E, GLU140E, GLU140F, GLY134F, GLY205E, GLY263E, HIS119E, HIS142E, HIS142F, ILE147E, ILE42F, ILE79F, ILE82F, LEU141F, LEU198E, LEU203E, LEU259E, LEU261E, LEU75F, LEU93F, LYS139E, LYS139F, LYS144E, LYS97E, MET258E, PHE118E, PHE137F, PHE146E, PHE264E, PRO121F, PRO123F, SER130F, SER202E, SER43F, THR201E, THR206E, THR40F, TYR132F, TYR145E, TYR204E, TYR207E, TYR77F, VAL138E, VAL78F, VAL89F