3HP0

crystal structure of a putative polyketide biosynthesis enoyl-coa hydratase (pksh) from bacillus subtilis

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 35
  • Norm. En. per Res.: -2.7043
• Hub Node: A(4)

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	0.0	-39.2123	-42.3379	-81.5502	31	3	0	1832	2	6	3
A-D	0.0	0.0	-0.0441	-0.0441	4	0	0	17	0	2	0
A-E	-15.9816	-22.3719	-251.635	-289.9885	115	15	10	10834	1	26	33
A-F	0.0	0.0	-25.0661	-25.0661	14	1	0	832	0	5	5
B-D	-19.6791	0.0	-74.9701	-94.6492	35	7	0	2942	0	12	5
B-E	-3.252	1.3367	-28.3689	-30.2842	24	9	0	1138	0	10	10
C-D	0.0	0.0	-7.5357	-7.5357	17	1	0	453	0	6	6
C-E	-10.8629	0.0	-69.6803	-80.5432	32	8	0	2810	0	13	5
C-F	0.0	-29.7266	-28.0424	-57.769	27	1	0	1387	1	6	3
D-E	0.0	9.4483	-1.1575	8.2908	16	0	0	218	0	2	10
D-F	-16.6681	-20.4865	-248.209	-285.3637	109	11	10	10826	2	25	31
E-F	0.0	0.0	-0.0802	-0.0802	3	0	0	19	0	3	0

Interface residues

• A-B: ALA224A, ALA226A, ALA226B, ALA228A, ALA231A, ALA231B, ARG223A, ASN232B, ASN241B, ASP218A, ASP234B, ASP238B, GLN220A, GLN233A, GLN233B, GLN240B, GLN82B, HIS219A, LEU217A, LEU229A, LEU229B, LYS225A, PRO239B, SER216A, SER222A, SER237B, THR227A, THR227B, THR230A, THR230B, TYR143B
• A-D: ASP238A, GLN240A, LYS205D, PRO239A
• A-E: ALA121E, ALA125E, ALA145A, ALA160A, ALA175E, ALA183E, ALA208E, ALA224A, ALA226A, ALA228A, ALA231A, ARG153E, ARG154E, ARG157A, ARG198E, ARG200E, ARG201E, ARG223A, ARG223E, ASN203E, ASN232A, ASN241A, ASP123E, ASP182E, ASP218E, ASP234A, ASP238A, CYS146A, GLN158A, GLN212E, GLN220A, GLN220E, GLN240A, GLN253A, GLN97E, GLU137A, GLU174A, GLU177A, GLU177E, GLY141A, GLY156A, GLY156E, GLY179E, GLY206E, GLY244A, HIS161A, HIS195E, HIS209E, HIS219E, ILE104E, ILE124E, ILE126E, ILE152A, ILE152E, ILE155E, ILE181E, ILE207E, LEU135A, LEU138A, LEU139A, LEU142A, LEU148A, LEU151A, LEU165A, LEU180E, LEU191E, LEU199E, LEU202E, LEU217E, LEU229A, LEU96E, LYS159A, LYS168A, LYS194E, LYS204E, LYS205E, LYS211E, LYS225A, PHE140A, PHE150A, PHE150E, PHE184E, PHE213E, PHE254A, PRO144A, PRO149A, PRO169A, PRO239A, SER120E, SER134A, SER136A, SER176E, SER215E, SER216E, THR103E, THR122E, THR164A, THR167A, THR227A, THR230A, THR52E, THR98E, TRP178A, TRP178E, TYR101E, TYR143A, TYR162A, TYR210E, TYR90A, VAL102E, VAL119E, VAL147A, VAL221A, VAL221E, VAL53E
• A-F: ASN241A, ASN241F, ASP238A, ASP238F, GLN240A, GLN240F, GLN242A, GLN242F, GLY244A, GLY244F, PRO239A, PRO239F, SER237A, SER237F
• B-D: ALA15D, ARG12D, ARG78B, ARG80B, ASN44D, CYS18D, CYS46D, GLN14D, GLN41D, GLN45D, GLN70B, GLN74B, GLN7B, GLU250B, GLU75B, GLY79B, ILE246B, LYS77B, LYS81B, PHE13D, SER16D, SER49D, THR34B, THR48D, THR50D, THR52D, THR5D, TYR19D, TYR6D, TYR73B, VAL11D, VAL17D, VAL249B, VAL42D, VAL51D
• B-E: ALA224E, ALA226E, ALA83B, ARG223E, ARG80B, ASP218E, GLN212E, GLN220E, GLN233B, GLN242B, GLN82B, HIS219E, LEU217E, LYS225E, LYS81B, PRO239B, SER215E, SER216E, SER222E, SER237B, SER84B, SER85B, THR98E, VAL221E
• C-D: ALA83C, ARG223D, ARG80C, ASP218D, GLN233C, GLN82C, HIS219D, LEU217D, LYS81C, PRO239C, SER215D, SER216D, SER222D, SER237C, SER84C, SER85C, THR98D
• C-E: ALA15E, ARG12E, ARG78C, ARG80C, ASN44E, CYS18E, CYS46E, GLN14E, GLN45E, GLN70C, GLN74C, GLN7C, GLU250C, GLU75C, GLY79C, ILE246C, LYS77C, LYS81C, PHE13E, SER16E, SER49E, THR48E, THR50E, THR5E, TYR19E, TYR6E, TYR73C, VAL11E, VAL17E, VAL249C, VAL42E, VAL51E
• C-F: ALA224F, ALA226F, ALA228F, ALA231C, ALA231F, ARG223F, ASN241C, ASP218F, ASP234C, ASP238C, GLN220F, GLN233C, GLN233F, GLN240C, HIS219F, LEU217F, LEU229C, LEU229F, LYS225F, PRO239C, SER216F, SER222F, SER237C, THR227C, THR227F, THR230C, THR230F
• D-E: ASN44D, ASN44E, GLN212D, GLN212E, GLU47D, GLU47E, HIS209D, HIS209E, LYS205D, LYS205E, LYS95D, LYS95E, PRO100D, PRO100E, THR48D, THR48E
• D-F: ALA121D, ALA125D, ALA145F, ALA160F, ALA175D, ALA183D, ALA208D, ALA224F, ALA226F, ALA228F, ALA231F, ARG153D, ARG154D, ARG157F, ARG198D, ARG200D, ARG201D, ARG223D, ARG223F, ASN203D, ASN232F, ASN241F, ASP123D, ASP182D, ASP218D, ASP234F, ASP238F, CYS146F, GLN158F, GLN212D, GLN220D, GLN220F, GLN240F, GLN253F, GLN97D, GLU137F, GLU177D, GLU177F, GLY141F, GLY156F, GLY179D, GLY206D, GLY244F, HIS161F, HIS195D, HIS209D, HIS219D, ILE104D, ILE124D, ILE126D, ILE152F, ILE155D, ILE181D, ILE207D, LEU135F, LEU138F, LEU139F, LEU142F, LEU148F, LEU165F, LEU180D, LEU191D, LEU199D, LEU202D, LEU217D, LEU229F, LEU96D, LYS159F, LYS168F, LYS194D, LYS205D, LYS211D, LYS225F, PHE140F, PHE150D, PHE150F, PHE213D, PHE254F, PRO144F, PRO149F, PRO169F, PRO239F, PRO255F, SER120D, SER134F, SER136F, SER176D, SER215D, SER216D, THR103D, THR122D, THR164F, THR167F, THR227F, THR230F, THR98D, TRP178D, TRP178F, TYR101D, TYR143F, TYR162F, TYR210D, TYR90F, VAL102D, VAL119D, VAL147F, VAL221D, VAL221F, VAL53D
• E-F: GLN240F, HIS209E, LYS205E