3V8B

crystal structure of a 3-ketoacyl-acp reductase from sinorhizobium meliloti 1021

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 169
  • Norm. En. per Res.: -4.3173
• 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	-67.4897	-138.1387	-422.667	-628.2954	156	21	10	18435	8	55	31
A-C	-22.3727	6.9803	-136.759	-152.1514	49	3	5	5994	0	10	6
A-D	-70.2189	-133.9282	-528.359	-732.5061	170	21	28	21712	14	55	42
B-C	-72.4827	-119.5552	-537.587	-729.6249	169	20	28	22046	12	56	42
B-D	-27.1804	2.073	-125.176	-150.2834	46	3	4	5764	0	10	5
C-D	-44.8426	-104.8676	-426.711	-576.4212	154	19	12	18250	6	55	31

Interface residues

• A-B: ALA136A, ALA136B, ALA166A, ALA166B, ALA172A, ALA172B, ALA184A, ALA184B, ALA189A, ALA189B, ALA231A, ALA231B, ALA242A, ALA242B, ALA24A, ALA27A, ARG147A, ARG147B, ARG181A, ARG181B, ARG226A, ARG226B, ARG235A, ARG235B, ARG241A, ARG241B, ARG243A, ARG243B, ARG260A, ARG260B, ASN183A, ASN183B, ASP221A, ASP221B, ASP229A, ASP229B, ASP253A, ASP253B, ASP28A, CYS186A, CYS186B, GLN169A, GLN169B, GLN170A, GLN170B, GLN216A, GLN216B, GLN223A, GLN223B, GLN256A, GLN256B, GLU174A, GLU174B, GLU191B, GLU228A, GLU228B, GLU232A, GLU232B, GLU240A, GLU240B, GLY134A, GLY134B, GLY135A, GLY135B, GLY176A, GLY176B, GLY188A, GLY188B, GLY222A, GLY222B, GLY225A, GLY225B, GLY247A, GLY247B, GLY254A, GLY254B, GLY255A, GLY255B, GLY257A, GLY257B, HIS178A, HIS178B, HIS179A, HIS179B, HIS244A, HIS244B, ILE143A, ILE143B, ILE180A, ILE180B, ILE190A, ILE190B, ILE219A, ILE219B, ILE234A, ILE234B, ILE252A, ILE252B, LEU171A, LEU171B, LEU173A, LEU173B, LEU175A, LEU175B, LEU233A, LEU233B, LEU237A, LEU237B, LEU258A, LEU258B, LEU259A, LEU259B, LYS177A, LYS177B, LYS214A, LYS214B, PHE236A, PHE236B, PRO187A, PRO187B, PRO218A, PRO218B, PRO224A, PRO224B, PRO249A, PRO249B, SER227A, SER227B, SER239A, SER239B, SER248A, SER248B, THR220A, THR220B, THR246A, THR246B, TRP212A, TRP212B, TRP251A, TRP251B, VAL165A, VAL165B, VAL168A, VAL168B, VAL182A, VAL182B, VAL185A, VAL185B, VAL217A, VAL217B, VAL230A, VAL230B, VAL245A, VAL245B, VAL250A, VAL250B
• A-C: ALA207A, ALA207C, ARG147A, ARG147C, ARG260A, ARG260C, ASP221C, GLN216A, GLN216C, GLN256A, GLN256C, GLU204A, GLU211A, GLU211C, GLY215A, GLY215C, GLY255A, GLY255C, GLY257A, GLY257C, ILE208A, ILE208C, ILE219A, ILE219C, LEU258A, LEU258C, LEU259A, LEU259C, LYS214A, LYS214C, PHE149A, PHE149C, PRO209A, PRO209C, PRO213A, PRO213C, PRO218A, PRO218C, THR146C, THR148A, THR148C, THR150A, THR150C, TRP212A, TRP212C, VAL210A, VAL210C, VAL217A, VAL217C
• A-D: ALA112A, ALA112D, ALA154A, ALA154D, ALA156A, ALA156D, ALA159A, ALA159D, ALA162A, ALA162D, ALA163A, ALA163D, ALA166A, ALA166D, ALA172A, ALA172D, ALA207A, ALA207D, ALA97A, ALA97D, ARG116A, ARG116D, ARG147A, ARG147D, ARG201A, ARG201D, ARG260A, ARG260D, ARG70A, ARG70D, ASN114A, ASN114D, ASN144A, ASN144D, ASP100A, ASP100D, ASP101A, ASP101D, ASP108A, ASP108D, GLN131A, GLN164A, GLN164D, GLN169A, GLN169D, GLN170A, GLN170D, GLU106A, GLU106D, GLU109A, GLU109D, GLU174A, GLU174D, GLU203A, GLU203D, GLU204A, GLU204D, GLU205A, GLU205D, GLU66A, GLU66D, GLY117A, GLY117D, GLY145A, GLY145D, GLY153A, GLY153D, GLY176A, GLY176D, HIS123A, HIS123D, HIS178A, HIS178D, HIS202A, HIS202D, ILE111A, ILE111D, ILE137A, ILE137D, ILE167A, ILE167D, ILE180A, ILE180D, ILE208A, ILE208D, ILE99A, ILE99D, LEU102A, LEU102D, LEU115A, LEU115D, LEU120A, LEU120D, LEU122A, LEU122D, LEU124A, LEU124D, LEU171A, LEU171D, LEU173A, LEU173D, LEU175A, LEU175D, LEU67A, LEU67D, LYS103A, LYS103D, LYS130A, LYS130D, LYS161A, LYS161D, LYS177A, LYS177D, PHE105A, PHE105D, PHE119A, PHE119D, PHE149A, PHE149D, PRO104A, PRO104D, PRO127A, PRO127D, PRO152A, PRO152D, PRO209A, PRO209D, PRO98A, PRO98D, SER64A, SER64D, THR110D, THR118A, THR118D, THR121A, THR121D, THR125A, THR125D, THR146A, THR146D, THR148A, THR148D, THR150A, THR150D, THR151A, THR151D, THR155A, THR155D, THR158A, THR158D, THR160A, THR160D, THR206A, THR206D, TRP107A, TRP107D, TRP96A, TRP96D, TYR128A, TYR128D, TYR157A, TYR157D, VAL126A, VAL126D, VAL165A, VAL165D, VAL168A, VAL168D, VAL182A, VAL182D
• B-C: ALA112B, ALA112C, ALA154B, ALA154C, ALA156B, ALA156C, ALA159B, ALA159C, ALA162B, ALA162C, ALA163B, ALA163C, ALA166B, ALA166C, ALA172B, ALA172C, ALA207B, ALA207C, ALA97B, ALA97C, ARG116B, ARG116C, ARG147B, ARG147C, ARG201C, ARG260B, ARG260C, ARG70B, ARG70C, ASN114B, ASN114C, ASN144B, ASN144C, ASP100B, ASP100C, ASP101B, ASP101C, ASP108B, ASP108C, GLN164B, GLN164C, GLN169B, GLN169C, GLN170B, GLN170C, GLU106B, GLU106C, GLU109B, GLU109C, GLU174B, GLU174C, GLU203B, GLU203C, GLU204B, GLU204C, GLU205B, GLU205C, GLU66B, GLU66C, GLY117B, GLY117C, GLY145B, GLY145C, GLY153B, GLY153C, GLY176B, GLY176C, HIS123B, HIS123C, HIS178B, HIS178C, HIS202C, ILE111B, ILE111C, ILE137B, ILE137C, ILE167B, ILE167C, ILE180B, ILE180C, ILE208B, ILE208C, ILE99B, ILE99C, LEU102B, LEU102C, LEU115B, LEU115C, LEU120B, LEU120C, LEU122B, LEU122C, LEU124B, LEU124C, LEU129B, LEU129C, LEU171B, LEU171C, LEU173B, LEU173C, LEU175B, LEU175C, LEU67C, LYS103B, LYS103C, LYS130B, LYS130C, LYS161B, LYS161C, LYS177B, LYS177C, PHE105B, PHE105C, PHE119B, PHE119C, PHE149B, PHE149C, PRO104B, PRO104C, PRO127B, PRO127C, PRO152B, PRO152C, PRO209B, PRO209C, PRO98B, PRO98C, SER64B, SER64C, THR110B, THR110C, THR118B, THR118C, THR121B, THR121C, THR125B, THR125C, THR146B, THR146C, THR148B, THR148C, THR150B, THR150C, THR151B, THR151C, THR155B, THR155C, THR158B, THR158C, THR160B, THR160C, THR206B, THR206C, TRP107B, TRP107C, TRP96B, TRP96C, TYR128B, TYR128C, TYR157B, TYR157C, VAL126B, VAL126C, VAL165B, VAL165C, VAL168B, VAL168C, VAL182B, VAL182C
• B-D: ALA207B, ALA207D, ARG147B, ARG147D, ARG260B, ARG260D, GLN216B, GLN216D, GLN256B, GLN256D, GLU211B, GLU211D, GLY215B, GLY215D, GLY255B, GLY255D, GLY257B, GLY257D, ILE208B, ILE208D, ILE219B, LEU258B, LEU258D, LEU259B, LEU259D, LYS214B, LYS214D, PHE149B, PHE149D, PRO209B, PRO209D, PRO213B, PRO213D, PRO218B, PRO218D, THR146B, THR148B, THR148D, THR150B, THR150D, TRP212B, TRP212D, VAL210B, VAL210D, VAL217B, VAL217D
• C-D: ALA136C, ALA136D, ALA166C, ALA166D, ALA172C, ALA172D, ALA184C, ALA184D, ALA189C, ALA189D, ALA231C, ALA231D, ALA242C, ALA242D, ALA24C, ARG147C, ARG147D, ARG181C, ARG181D, ARG226C, ARG226D, ARG235C, ARG235D, ARG241C, ARG241D, ARG243C, ARG243D, ARG260C, ARG260D, ASN183C, ASN183D, ASP221C, ASP221D, ASP229C, ASP229D, ASP253C, ASP253D, ASP28C, ASP28D, CYS186C, CYS186D, GLN169C, GLN169D, GLN170C, GLN170D, GLN216C, GLN216D, GLN223C, GLN223D, GLN256C, GLN256D, GLU174C, GLU174D, GLU228C, GLU228D, GLU232C, GLU232D, GLU240C, GLU240D, GLY134C, GLY134D, GLY135C, GLY135D, GLY176C, GLY176D, GLY188C, GLY188D, GLY222C, GLY222D, GLY225C, GLY225D, GLY247C, GLY247D, GLY254C, GLY254D, GLY255C, GLY255D, GLY257C, GLY257D, HIS178C, HIS178D, HIS179C, HIS179D, HIS244C, HIS244D, ILE143D, ILE180C, ILE180D, ILE190C, ILE190D, ILE219C, ILE219D, ILE234C, ILE234D, ILE252C, ILE252D, LEU171C, LEU171D, LEU173C, LEU173D, LEU175C, LEU175D, LEU233C, LEU233D, LEU237C, LEU237D, LEU258C, LEU258D, LEU259C, LEU259D, LEU25C, LYS177C, LYS177D, LYS214C, LYS214D, PHE236C, PHE236D, PRO187C, PRO187D, PRO218C, PRO218D, PRO224C, PRO224D, PRO249C, PRO249D, SER227C, SER239C, SER239D, SER248C, SER248D, THR220C, THR220D, THR246C, THR246D, TRP212C, TRP212D, TRP251C, TRP251D, VAL165C, VAL165D, VAL168C, VAL168D, VAL182C, VAL182D, VAL185C, VAL185D, VAL217C, VAL217D, VAL230C, VAL230D, VAL245C, VAL245D, VAL250C, VAL250D