3QP9

the structure of a c2-type ketoreductase from a modular polyketide synthase

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 37
  • Norm. En. per Res.: -1.9321
• 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	-15.0171	3.7948	-66.5618	-77.7841	70	2	2	3482	1	33	27
A-C	-4.6272	13.8334	-100.784	-91.5778	93	3	2	4539	1	62	55
A-D	-20.839	-6.2025	-47.5891	-74.6306	49	2	0	2042	4	15	16
B-C	-2.5955	-34.0398	-34.8507	-71.486	37	13	1	2204	3	20	25
B-D	0.0	0.0	-19.086	-19.086	18	0	1	759	0	3	4
C-D	-4.517	8.8834	-10.6466	-6.2802	20	1	0	602	1	11	12

Interface residues

• A-B: ALA105B, ALA150B, ALA229A, ALA255A, ALA306B, ALA314A, ALA319A, ALA366A, ALA403B, ALA410B, ALA41B, ALA99B, ARG311A, ARG361B, ARG364B, ARG372A, ARG39B, ARG409B, ASP178B, ASP230A, ASP318A, ASP360B, ASP38B, ASP411A, ASP411B, ASP96B, GLN151B, GLN228A, GLN407B, GLU307A, GLU307B, GLU365B, GLU42B, GLU97B, GLY136B, GLY231A, GLY254A, GLY256A, GLY293A, GLY315A, GLY406B, GLY412B, HIS135B, HIS145B, HIS257A, HIS320A, HIS408B, LEU322A, LEU357B, LEU362B, LEU404B, PHE400B, PRO106B, PRO149B, PRO225A, PRO321A, PRO413B, SER148B, SER177B, SER317A, SER40B, SER98B, THR108B, THR147B, THR295A, THR297A, TRP227A, VAL146B, VAL299A, VAL316A
• A-C: ALA105A, ALA120C, ALA124C, ALA127C, ALA179A, ALA182A, ALA183A, ALA306A, ALA308A, ALA309A, ALA310A, ALA314A, ALA338C, ALA339C, ALA342C, ALA344C, ALA367A, ALA41A, ALA432C, ALA43A, ALA44A, ALA482C, ALA48A, ALA72C, ALA73C, ALA99A, ARG109A, ARG168C, ARG181A, ARG311A, ARG347C, ARG361A, ARG364A, ARG39A, ARG436C, ARG439C, ARG483C, ARG68C, ARG70C, ASP123C, ASP178A, ASP180A, ASP305A, ASP341C, ASP343C, ASP38A, ASP67C, GLN119C, GLN69C, GLU122C, GLU164C, GLU167C, GLU307A, GLU335C, GLU365A, GLU37A, GLU42A, GLU435C, GLU77C, GLU97A, GLY102A, GLY125C, GLY431C, GLY434C, GLY478C, HIS100A, HIS103A, HIS165C, HIS358A, LEU184A, LEU357A, LEU362A, LEU440C, LEU65A, LEU71C, PHE479C, PRO101A, PRO104A, PRO166C, PRO176A, PRO45A, PRO477C, PRO484C, SER177A, SER40A, SER98A, THR116C, THR340C, THR433C, THR481C, THR74C, VAL126C, VAL46A
• A-D: ALA143A, ALA17A, ALA19A, ALA223A, ALA338D, ALA339D, ALA342D, ALA344D, ALA72D, ALA73D, ARG142A, ARG15A, ARG186A, ARG347D, ARG68D, ARG70D, ASP302D, ASP341D, ASP343D, ASP67D, CYS301D, GLN119D, GLN69D, GLU335D, GLU77D, GLY141A, GLY206A, GLY221A, GLY459A, GLY461A, HIS103D, HIS460A, LEU115D, LEU208A, LEU217A, LEU345D, LEU71D, PRO264D, PRO336D, SER205A, SER224A, SER265D, THR222A, THR263D, THR300D, THR340D, THR74D, VAL140A, VAL18A
• B-C: ALA41B, ALA41C, ARG109B, ARG109C, ARG39B, ARG39C, ARG70B, ARG70C, ASP343B, ASP343C, ASP38B, ASP38C, ASP67B, ASP67C, GLU37B, GLU37C, GLU42B, GLY102B, GLY102C, GLY66B, GLY66C, HIS100B, HIS100C, HIS103B, HIS103C, LEU65B, LEU65C, PRO101B, PRO101C, PRO36B, PRO36C, PRO64B, PRO64C, SER40B, SER40C, SER63B, SER63C
• B-D: ALA124D, ALA314B, ALA319B, ALA80D, ALA81D, ALA82D, ALA85D, ASP318B, GLY125D, GLY76D, GLY83D, GLY84D, HIS320B, LEU79D, PRO321B, SER317B, VAL126D, VAL86D
• C-D: ALA244C, ALA283C, ALA287C, ALA432D, ARG248C, ARG438D, ARG439D, GLU245C, GLU288C, GLU430C, GLU430D, GLU435D, GLY281C, GLY284C, GLY425C, GLY431D, LEU282C, LEU285C, PRO241C, VAL286C