2UVD

the crystal structure of a 3-oxoacyl-(acyl carrier protein) reductase from bacillus anthracis (ba3989)

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 143
  • Norm. En. per Res.: -4.123
• Hub Node: A(5)

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	-98.1848	-55.7507	-435.654	-589.5896	143	18	15	19044	6	27	33
A-C	0.0	-7.1756	-13.9814	-21.157	26	0	0	724	0	2	2
A-D	-61.9591	-54.2438	-396.188	-512.3909	140	10	11	14772	8	10	8
A-E	0.0	14.0891	-9.6653	4.4238	27	0	0	871	0	16	26
A-F	0.0	0.0	-0.6994	-0.6994	10	0	0	98	0	8	10
B-C	-44.3756	-52.143	-395.963	-492.4816	139	15	11	14703	8	10	8
B-D	0.0	-6.4828	-11.4422	-17.925	24	0	0	572	0	2	2
B-E	-5.3093	9.2428	-45.0982	-41.1647	50	3	0	2458	1	25	34
C-D	-96.4042	-57.4155	-427.015	-580.8347	142	21	14	19063	6	25	33
E-F	-95.0475	-54.4705	-387.749	-537.267	147	23	14	18814	6	25	30
E-G	0.0	-7.4279	-14.4923	-21.9201	26	0	0	711	0	2	2
E-H	-52.8053	-56.7877	-397.748	-507.341	142	11	11	14721	8	11	8
F-G	-68.7878	-56.2497	-418.284	-543.3215	143	15	12	15217	8	11	8
F-H	0.0	-3.4063	-14.3274	-17.7337	25	0	0	669	0	2	2
G-H	-105.9831	-35.5901	-463.1	-604.6732	148	23	15	19584	6	26	32

Interface residues

• A-B: ALA123A, ALA123B, ALA152A, ALA152B, ALA156A, ALA156B, ALA157A, ALA157B, ALA159A, ALA159B, ALA169A, ALA169B, ALA173B, ALA64A, ALA64B, ALA66A, ALA66B, ARG100A, ARG100B, ARG126A, ARG126B, ARG130A, ARG130B, ARG175A, ASN111A, ASN111B, ASN113A, ASN113B, ASN148A, ASN148B, ASN153A, ASN153B, ASN65A, ASN65B, ASN96A, ASN96B, ASP107A, ASP107B, CYS120A, CYS120B, GLN151A, GLN151B, GLU103A, GLU103B, GLU104A, GLU104B, GLU105A, GLU105B, GLU171A, GLU171B, GLU67A, GLU67B, GLY116A, GLY116B, GLY144A, GLY144B, GLY147A, GLY147B, GLY150A, GLY150B, GLY160A, GLY160B, GLY163A, GLY163B, GLY235A, GLY235B, ILE110A, ILE110B, ILE136A, ILE136B, ILE162A, ILE162B, LEU114A, LEU114B, LEU119A, LEU119B, LEU164A, LEU164B, LEU172A, LEU172B, LEU206A, LEU206B, LEU97A, LEU97B, LEU98A, LEU98B, LYS102A, LYS102B, LYS115A, LYS115B, LYS122A, LYS122B, LYS158A, LYS158B, LYS166A, LYS166B, LYS170A, LYS170B, MET101A, MET101B, MET129A, MET129B, MET99A, MET99B, PHE118A, PHE118B, PHE127A, PHE127B, PRO149A, PRO149B, SER125A, SER125B, SER168A, SER168B, THR121A, THR121B, THR146A, THR146B, THR165A, THR165B, THR167A, THR167B, TRP106A, TRP106B, TYR154A, TYR154B, VAL117A, VAL117B, VAL124A, VAL124B, VAL142A, VAL143A, VAL143B, VAL145A, VAL145B, VAL155A, VAL155B, VAL161A, VAL161B, VAL179A, VAL179B, VAL245A, VAL245B
• A-C: ASN148A, ASN148C, GLU202A, GLU202C, GLY147A, GLY147C, GLY243A, GLY243C, LEU206A, LEU206C, LYS205A, LYS205C, MET244A, MET244C, MET246A, MET246C, PRO149A, PRO149C, PRO208A, PRO208C, THR146A, THR146C, VAL145A, VAL145C, VAL245A, VAL245C
• A-D: ALA169A, ALA169D, ALA173A, ALA173D, ALA181A, ALA181D, ALA183A, ALA183D, ALA188A, ALA188D, ALA209A, ALA209D, ALA210A, ALA210D, ALA215D, ALA219A, ALA219D, ALA221A, ALA221D, ARG135D, ARG175A, ARG175D, ASN176A, ASN176D, ASN180A, ASN180D, ASN220A, ASN220D, ASN239A, ASN239D, ASP217A, ASP217D, ASP228A, ASP228D, ASP23A, ASP23D, ASP241A, ASP241D, GLN211A, GLN211D, GLN216A, GLN216D, GLN229A, GLN229D, GLN236A, GLN236D, GLN27A, GLN27D, GLU171A, GLU171D, GLU214A, GLU214D, GLY163A, GLY163D, GLY185A, GLY185D, GLY213A, GLY213D, GLY235A, GLY235D, GLY242A, GLY242D, GLY243A, GLY243D, ILE162A, ILE162D, ILE177A, ILE177D, ILE182A, ILE182D, ILE187A, ILE187D, ILE207A, ILE207D, ILE218A, ILE218D, ILE233A, ILE233D, LEU172A, LEU172D, LEU204A, LEU204D, LEU206A, LEU206D, LEU238A, LEU238D, LYS166A, LYS166D, LYS170A, LYS170D, LYS231A, LYS231D, MET244A, MET244D, MET246A, MET246D, PHE186A, PHE186D, PHE212A, PHE212D, PHE224A, PHE224D, PHE225A, PHE225D, PRO184A, PRO184D, PRO208A, PRO208D, SER168A, SER168D, SER174A, SER174D, SER227A, SER227D, SER230A, SER230D, THR165A, THR165D, THR167A, THR167D, THR178A, THR178D, THR223A, THR223D, THR234A, THR234D, THR237A, THR237D, TYR232A, TYR232D, VAL142A, VAL142D, VAL179A, VAL179D, VAL222A, VAL222D, VAL240A, VAL240D, VAL245A, VAL245D
• A-E: ALA64A, ALA66A, ALA66E, ARG126E, ARG60E, ASN111A, ASN65A, ASN65E, ASN71E, ASP107A, ASP62A, ASP62E, ASP68A, ASP68E, GLU104A, GLU104E, GLU67A, GLU67E, LEU119A, LYS102A, LYS115A, LYS122A, LYS122E, LYS74E, THR108A, THR70A, THR70E
• A-F: ARG100F, ARG60A, ASN65A, ASN71A, ASP68A, GLU103F, GLU104F, GLU67A, GLY37A, LYS102F
• B-C: ALA169B, ALA169C, ALA173B, ALA173C, ALA181B, ALA181C, ALA183B, ALA183C, ALA188B, ALA188C, ALA209B, ALA209C, ALA210B, ALA210C, ALA215C, ALA219B, ALA219C, ALA221B, ALA221C, ARG175B, ARG175C, ASN176B, ASN176C, ASN180B, ASN180C, ASN220B, ASN220C, ASN239B, ASN239C, ASP217B, ASP217C, ASP228B, ASP228C, ASP23B, ASP23C, ASP241B, ASP241C, GLN211B, GLN211C, GLN216B, GLN216C, GLN229B, GLN229C, GLN236B, GLN236C, GLN27B, GLN27C, GLU171B, GLU171C, GLU214B, GLU214C, GLY163B, GLY163C, GLY185B, GLY185C, GLY213B, GLY213C, GLY235B, GLY235C, GLY242B, GLY242C, GLY243B, GLY243C, ILE162B, ILE162C, ILE177B, ILE177C, ILE182B, ILE182C, ILE187B, ILE187C, ILE207B, ILE207C, ILE218B, ILE218C, ILE233B, ILE233C, LEU172B, LEU172C, LEU204B, LEU204C, LEU206B, LEU206C, LEU238B, LEU238C, LYS166B, LYS166C, LYS170B, LYS170C, LYS231B, LYS231C, MET244B, MET244C, MET246B, MET246C, PHE186B, PHE186C, PHE212B, PHE212C, PHE224B, PHE224C, PHE225B, PHE225C, PRO184B, PRO184C, PRO208B, PRO208C, SER168B, SER168C, SER174B, SER174C, SER227B, SER227C, SER230B, SER230C, THR165B, THR165C, THR167B, THR167C, THR178B, THR178C, THR223B, THR223C, THR234B, THR234C, THR237B, THR237C, TYR232B, TYR232C, VAL142B, VAL142C, VAL179B, VAL179C, VAL222B, VAL222C, VAL240B, VAL240C, VAL245B, VAL245C
• B-D: GLU202B, GLU202D, GLY147B, GLY147D, GLY243B, GLY243D, LEU206B, LEU206D, LYS205B, LYS205D, MET244B, MET244D, MET246B, MET246D, PRO149B, PRO149D, PRO208B, PRO208D, THR146B, THR146D, VAL145B, VAL145D, VAL245B, VAL245D
• B-E: ALA36B, ALA36E, ALA58E, ALA61B, ALA64B, ARG14E, ARG60B, ARG60E, ASN111B, ASN38B, ASN38E, ASN43E, ASN65B, ASN65E, ASN71E, ASP107B, ASP62B, ASP68B, ASP68E, ASP78E, GLN40B, GLN40E, GLN75E, GLU103B, GLU104B, GLU105B, GLU39B, GLU39E, GLU44E, GLU67B, GLU67E, GLY37B, GLY37E, ILE57E, LYS102B, LYS115B, LYS41E, LYS74E, LYS94B, LYS94E, MET72E, THR108B, THR112B, THR70E, TRP106B, TYR35B, TYR35E, VAL59E, VAL79E, VAL92B
• C-D: ALA123C, ALA123D, ALA152C, ALA152D, ALA156C, ALA156D, ALA157C, ALA157D, ALA159C, ALA159D, ALA169C, ALA169D, ALA173D, ALA64C, ALA64D, ALA66C, ALA66D, ARG100C, ARG100D, ARG126C, ARG126D, ARG175C, ARG175D, ASN111C, ASN111D, ASN113C, ASN113D, ASN138D, ASN148C, ASN148D, ASN153C, ASN153D, ASN65C, ASN65D, ASN96C, ASN96D, ASP107C, ASP107D, CYS120C, CYS120D, GLN151C, GLN151D, GLU103C, GLU103D, GLU104C, GLU104D, GLU105C, GLU105D, GLU171C, GLU171D, GLU67C, GLU67D, GLY116C, GLY116D, GLY144C, GLY144D, GLY147C, GLY147D, GLY150C, GLY150D, GLY160C, GLY160D, GLY163C, GLY163D, GLY235C, GLY235D, ILE110C, ILE110D, ILE136C, ILE136D, ILE162C, ILE162D, LEU114C, LEU114D, LEU119C, LEU119D, LEU164C, LEU164D, LEU172C, LEU172D, LEU206C, LEU206D, LEU97C, LEU97D, LEU98C, LEU98D, LYS102C, LYS102D, LYS115C, LYS115D, LYS122C, LYS122D, LYS158C, LYS158D, LYS166C, LYS166D, LYS170C, LYS170D, MET101C, MET101D, MET129C, MET129D, MET99C, MET99D, PHE118C, PHE118D, PRO149C, PRO149D, SER125C, SER125D, SER168C, SER168D, THR108C, THR121C, THR121D, THR146C, THR146D, THR165C, THR165D, THR167C, THR167D, TRP106C, TRP106D, TYR154C, TYR154D, VAL117C, VAL117D, VAL124C, VAL124D, VAL142C, VAL143C, VAL143D, VAL145C, VAL145D, VAL155C, VAL155D, VAL161C, VAL161D, VAL179C, VAL179D, VAL245C, VAL245D
• E-F: ALA123E, ALA123F, ALA152E, ALA152F, ALA156E, ALA156F, ALA157E, ALA157F, ALA159E, ALA159F, ALA169E, ALA169F, ALA173F, ALA64E, ALA64F, ALA66E, ALA66F, ARG100E, ARG100F, ARG126E, ARG126F, ARG130E, ARG130F, ARG175E, ARG175F, ASN111E, ASN111F, ASN113E, ASN113F, ASN138E, ASN148E, ASN148F, ASN153E, ASN153F, ASN65E, ASN65F, ASN96E, ASN96F, ASP107E, ASP107F, CYS120E, CYS120F, GLN151E, GLN151F, GLU103E, GLU103F, GLU104E, GLU104F, GLU105E, GLU105F, GLU171E, GLU171F, GLU67E, GLU67F, GLY116E, GLY116F, GLY144E, GLY144F, GLY147E, GLY147F, GLY150E, GLY150F, GLY160E, GLY160F, GLY163E, GLY163F, GLY235E, GLY235F, ILE110E, ILE110F, ILE136E, ILE136F, ILE162E, ILE162F, ILE177E, LEU114E, LEU114F, LEU119E, LEU119F, LEU164E, LEU164F, LEU172E, LEU172F, LEU206E, LEU206F, LEU97E, LEU97F, LEU98E, LEU98F, LYS102E, LYS102F, LYS115E, LYS115F, LYS122E, LYS122F, LYS158E, LYS158F, LYS166E, LYS166F, LYS170E, LYS170F, MET101E, MET101F, MET128E, MET129E, MET129F, MET99E, MET99F, PHE118E, PHE118F, PHE127E, PHE127F, PRO149E, PRO149F, SER125E, SER125F, SER168E, SER168F, THR121E, THR121F, THR146E, THR146F, THR165E, THR165F, THR167E, THR167F, TRP106E, TRP106F, TYR154E, TYR154F, VAL117E, VAL117F, VAL124E, VAL124F, VAL142E, VAL143E, VAL143F, VAL145E, VAL145F, VAL155E, VAL155F, VAL161E, VAL161F, VAL179E, VAL179F, VAL245E, VAL245F
• E-G: ASN148E, ASN148G, GLU202E, GLU202G, GLY147E, GLY147G, GLY243E, GLY243G, LEU206E, LEU206G, LYS205E, LYS205G, MET244E, MET244G, MET246E, MET246G, PRO149E, PRO149G, PRO208E, PRO208G, THR146E, THR146G, VAL145E, VAL145G, VAL245E, VAL245G
• E-H: ALA169E, ALA169H, ALA173E, ALA173H, ALA181E, ALA181H, ALA183E, ALA183H, ALA188E, ALA188H, ALA209E, ALA209H, ALA210E, ALA210H, ALA215E, ALA215H, ALA219E, ALA219H, ALA221E, ALA221H, ARG175E, ARG175H, ASN176E, ASN176H, ASN180E, ASN180H, ASN220E, ASN220H, ASN239E, ASN239H, ASP217E, ASP217H, ASP228E, ASP228H, ASP23E, ASP23H, ASP241E, ASP241H, GLN211E, GLN211H, GLN216E, GLN216H, GLN229E, GLN229H, GLN236E, GLN236H, GLN27E, GLN27H, GLU171E, GLU171H, GLU214E, GLU214H, GLY163E, GLY163H, GLY185E, GLY185H, GLY213E, GLY213H, GLY235E, GLY235H, GLY242E, GLY242H, GLY243E, GLY243H, ILE162E, ILE162H, ILE177E, ILE177H, ILE182E, ILE182H, ILE187E, ILE187H, ILE207E, ILE207H, ILE218E, ILE218H, ILE233E, ILE233H, LEU172E, LEU172H, LEU204E, LEU204H, LEU206E, LEU206H, LEU238E, LEU238H, LYS166E, LYS166H, LYS170E, LYS170H, LYS231E, LYS231H, MET1E, MET1H, MET244E, MET244H, MET246E, MET246H, PHE186E, PHE186H, PHE212E, PHE212H, PHE224E, PHE224H, PHE225E, PHE225H, PRO184E, PRO184H, PRO208E, PRO208H, SER168E, SER168H, SER174E, SER174H, SER227E, SER227H, SER230E, SER230H, THR165E, THR165H, THR167E, THR167H, THR178E, THR178H, THR223E, THR223H, THR234E, THR234H, THR237E, THR237H, TYR232E, TYR232H, VAL142E, VAL142H, VAL179E, VAL179H, VAL222E, VAL222H, VAL240E, VAL240H, VAL245E, VAL245H
• F-G: ALA169F, ALA169G, ALA173F, ALA173G, ALA181F, ALA181G, ALA183F, ALA183G, ALA188F, ALA188G, ALA209F, ALA209G, ALA210F, ALA210G, ALA215F, ALA215G, ALA219F, ALA219G, ALA221F, ALA221G, ARG135G, ARG175F, ARG175G, ASN176F, ASN176G, ASN180F, ASN180G, ASN220F, ASN220G, ASN239F, ASN239G, ASP217F, ASP217G, ASP228F, ASP228G, ASP23F, ASP23G, ASP241F, ASP241G, GLN211F, GLN211G, GLN216F, GLN216G, GLN229F, GLN229G, GLN236F, GLN236G, GLN27F, GLN27G, GLU171F, GLU171G, GLU214F, GLU214G, GLY163F, GLY163G, GLY185F, GLY185G, GLY213F, GLY213G, GLY235F, GLY235G, GLY242F, GLY242G, GLY243F, GLY243G, ILE162F, ILE162G, ILE177F, ILE177G, ILE182F, ILE182G, ILE187F, ILE187G, ILE207F, ILE207G, ILE218F, ILE218G, ILE233F, ILE233G, LEU172F, LEU172G, LEU204F, LEU204G, LEU206F, LEU206G, LEU238F, LEU238G, LYS166F, LYS166G, LYS170F, LYS170G, LYS231F, LYS231G, MET1F, MET1G, MET244F, MET244G, MET246F, MET246G, PHE186F, PHE186G, PHE212F, PHE212G, PHE224F, PHE224G, PHE225F, PHE225G, PRO184F, PRO184G, PRO208F, PRO208G, SER168F, SER168G, SER174F, SER174G, SER227F, SER227G, SER230F, SER230G, THR165F, THR165G, THR167F, THR167G, THR178F, THR178G, THR223F, THR223G, THR234F, THR234G, THR237F, THR237G, TYR232F, TYR232G, VAL142F, VAL142G, VAL179F, VAL179G, VAL222F, VAL222G, VAL240F, VAL240G, VAL245F, VAL245G
• F-H: ASN148H, GLU202F, GLU202H, GLY147F, GLY147H, GLY243F, GLY243H, LEU206F, LEU206H, LYS205F, LYS205H, MET244F, MET244H, MET246F, MET246H, PRO149F, PRO149H, PRO208F, PRO208H, THR146F, THR146H, VAL145F, VAL145H, VAL245F, VAL245H
• G-H: ALA123G, ALA123H, ALA152G, ALA152H, ALA156G, ALA156H, ALA157G, ALA157H, ALA159G, ALA159H, ALA169G, ALA169H, ALA173G, ALA173H, ALA64G, ALA64H, ALA66G, ALA66H, ARG100G, ARG100H, ARG126G, ARG126H, ARG130G, ARG130H, ARG175G, ARG175H, ASN111G, ASN111H, ASN113G, ASN113H, ASN148G, ASN148H, ASN153G, ASN153H, ASN65G, ASN65H, ASN96G, ASN96H, ASP107G, ASP107H, CYS120G, CYS120H, GLN151G, GLN151H, GLU103G, GLU103H, GLU104G, GLU104H, GLU105G, GLU105H, GLU171G, GLU171H, GLU67G, GLU67H, GLY116G, GLY116H, GLY144G, GLY144H, GLY147G, GLY147H, GLY150G, GLY150H, GLY160G, GLY160H, GLY163G, GLY163H, GLY235G, GLY235H, ILE110G, ILE110H, ILE136G, ILE136H, ILE162G, ILE162H, ILE177G, LEU114G, LEU114H, LEU119G, LEU119H, LEU164G, LEU164H, LEU172G, LEU172H, LEU206G, LEU206H, LEU97G, LEU97H, LEU98G, LEU98H, LYS102G, LYS102H, LYS115G, LYS115H, LYS122G, LYS122H, LYS158G, LYS158H, LYS166G, LYS166H, LYS170G, LYS170H, MET101G, MET101H, MET128G, MET129G, MET129H, MET99G, MET99H, PHE118G, PHE118H, PHE127G, PHE127H, PRO149G, PRO149H, SER125G, SER125H, SER168G, SER168H, THR121G, THR121H, THR146G, THR146H, THR165G, THR165H, THR167G, THR167H, TRP106G, TRP106H, TYR154G, TYR154H, VAL117G, VAL117H, VAL124G, VAL124H, VAL142G, VAL142H, VAL143G, VAL143H, VAL145G, VAL145H, VAL155G, VAL155H, VAL161G, VAL161H, VAL179G, VAL179H, VAL245G, VAL245H