3ND7

crystal structure of phosphopantetheine adenylyltransferase from enterococcus faecalis in the ligand-unbound state and in complex with atp and pantetheine

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 52
  • Norm. En. per Res.: -4.3539
• 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	-51.9218	-101.0401	-253.664	-406.6259	105	15	15	12394	4	46	51
A-C	-24.4082	-60.7602	-141.872	-227.0404	53	4	2	5590	3	29	21
A-D	0.0	0.0	-0.5545	-0.5545	8	0	0	96	0	2	2
A-E	-19.5808	-59.7281	-140.227	-219.5358	54	9	2	5709	3	29	21
A-F	0.0	13.8162	-12.8457	0.9705	18	1	1	732	0	6	8
B-C	0.0	32.6887	-13.8668	18.8219	20	1	1	661	0	6	8
B-D	-18.0998	-63.799	-134.297	-216.1958	54	4	2	5444	4	28	20
B-E	0.0	0.0	-0.53	-0.53	8	0	0	94	0	2	2
B-F	-34.2234	-59.0766	-133.103	-226.403	52	8	1	5481	3	29	21
C-D	-61.3664	-106.912	-254.083	-422.3614	106	18	12	12046	4	46	52
C-E	-23.961	-61.9459	-133.547	-219.4539	53	4	2	5443	3	28	22
C-F	0.0	0.0	-0.5909	-0.5909	8	0	0	100	0	2	2
D-E	0.0	27.3408	-14.2649	13.0759	20	0	1	690	0	6	8
D-F	-24.9264	-54.472	-137.032	-216.4304	55	4	2	5531	3	28	21
E-F	-76.9493	-111.977	-271.786	-460.7123	107	26	14	13010	4	45	53

Interface residues

• A-B: ALA104A, ALA104B, ALA121A, ALA121B, ALA126A, ALA126B, ALA26A, ALA26B, ALA5A, ALA5B, ARG24A, ARG24B, ARG2A, ARG2B, ARG89A, ARG89B, ARG92A, ARG92B, ASN20A, ASN20B, ASN64A, ASN64B, ASN85A, ASN85B, ASN93A, ASN93B, ASP102A, ASP102B, ASP30A, ASP30B, ASP96A, ASP96B, GLN108A, GLN108B, GLU100A, GLU100B, GLU113A, GLU113B, GLU115A, GLU115B, GLU122A, GLU122B, GLU123A, GLU123B, GLU23A, GLU23B, GLU31B, GLU98A, GLU98B, GLY90A, GLY90B, ILE103A, ILE103B, ILE114B, ILE4A, ILE4B, ILE88A, ILE88B, ILE91A, ILE91B, LEU119A, LEU119B, LEU120A, LEU120B, LEU21A, LEU21B, LEU28A, LEU28B, LEU87A, LEU87B, LYS101A, LYS101B, LYS105A, LYS105B, LYS27A, LYS27B, LYS3A, LYS3B, LYS95A, LYS95B, MET1A, MET1B, PHE118A, PHE118B, PHE29A, PHE29B, PHE86A, PHE86B, PRO112A, PRO112B, PRO124A, PRO124B, SER25A, SER25B, THR116A, THR116B, TYR125A, TYR125B, TYR97A, TYR97B, TYR99A, VAL117A, VAL117B, VAL94A, VAL94B
• A-C: ALA104A, ALA126C, ARG138C, ARG92C, ASN107A, ASN93C, ASP102A, ASP142C, ASP145C, ASP96C, GLN108A, GLN73A, GLU123C, GLU135C, GLU71A, GLU77A, GLU98A, GLU98C, GLY140C, GLY141C, HIS109A, HIS127C, ILE103A, LEU110A, LEU132C, LEU133C, LEU137C, LEU74A, LYS101A, LYS105A, LYS134C, LYS95A, LYS95C, MET106A, PHE139C, PHE37A, PRO124C, SER129C, SER131C, SER144C, THR72A, THR75A, TYR125C, TYR146C, TYR97A, TYR97C, TYR99A, VAL128C, VAL136C, VAL143C, VAL76A, VAL94A, VAL94C
• A-D: GLU98A, GLU98D, LYS101A, LYS101D, TYR97A, TYR97D, VAL94A, VAL94D
• A-E: ALA104E, ALA126A, ARG138A, ARG92A, ASN107E, ASN93A, ASP102E, ASP142A, ASP145A, ASP96A, GLN108E, GLN73E, GLU123A, GLU135A, GLU71E, GLU77E, GLU98A, GLU98E, GLY140A, GLY141A, HIS109E, HIS127A, ILE103E, LEU110E, LEU132A, LEU133A, LEU137A, LEU147A, LEU74E, LYS101E, LYS105E, LYS134A, LYS95A, LYS95E, MET106E, PHE139A, PHE37E, PRO124A, SER129A, SER131A, SER144A, THR72E, THR75E, TYR125A, TYR146A, TYR97A, TYR97E, TYR99E, VAL128A, VAL136A, VAL143A, VAL76E, VAL94A, VAL94E
• A-F: ALA126A, ALA126F, ASN93A, ASN93F, GLU122A, GLU122F, GLU123A, GLU123F, HIS127A, HIS127F, LYS95A, LYS95F, PRO124A, PRO124F, TYR125A, TYR125F, VAL94A, VAL94F
• B-C: ALA126B, ALA126C, ARG92B, ARG92C, ASN93B, ASN93C, GLU122B, GLU122C, GLU123B, GLU123C, HIS127B, HIS127C, LYS95B, LYS95C, PRO124B, PRO124C, TYR125B, TYR125C, VAL94B, VAL94C
• B-D: ALA104D, ALA126B, ARG138B, ARG92B, ASN107D, ASN93B, ASP102D, ASP142B, ASP145B, ASP96B, GLN108D, GLN73D, GLU123B, GLU135B, GLU71D, GLU77D, GLU98B, GLU98D, GLY140B, GLY141B, HIS109D, HIS127B, ILE103D, LEU110D, LEU132B, LEU133B, LEU137B, LEU147B, LEU74D, LYS101D, LYS105D, LYS134B, LYS95B, LYS95D, MET106D, PHE139B, PHE37D, PRO124B, SER129B, SER131B, SER144B, THR72D, THR75D, TYR125B, TYR146B, TYR97B, TYR97D, TYR99D, VAL128B, VAL136B, VAL143B, VAL76D, VAL94B, VAL94D
• B-E: GLU98B, GLU98E, LYS101B, LYS101E, TYR97B, TYR97E, VAL94B, VAL94E
• B-F: ALA104B, ALA126F, ARG138F, ARG92F, ASN107B, ASN93F, ASP102B, ASP142F, ASP145F, ASP96F, GLN108B, GLN73B, GLU123F, GLU135F, GLU71B, GLU77B, GLU98B, GLU98F, GLY140F, GLY141F, HIS109B, HIS127F, ILE103B, LEU110B, LEU132F, LEU133F, LEU137F, LEU74B, LYS101B, LYS105B, LYS134F, LYS95B, LYS95F, MET106B, PHE139F, PHE37B, PRO124F, SER129F, SER131F, SER144F, THR72B, THR75B, TYR146F, TYR97B, TYR97F, TYR99B, VAL128F, VAL136F, VAL143F, VAL76B, VAL94B, VAL94F
• C-D: ALA104C, ALA104D, ALA121C, ALA121D, ALA126C, ALA126D, ALA26C, ALA26D, ALA5C, ALA5D, ARG24C, ARG24D, ARG2C, ARG89C, ARG89D, ARG92C, ARG92D, ASN20C, ASN20D, ASN64C, ASN64D, ASN85C, ASN85D, ASN93C, ASN93D, ASP102C, ASP102D, ASP30C, ASP30D, ASP96C, ASP96D, GLN108C, GLN108D, GLU100C, GLU100D, GLU113C, GLU113D, GLU115C, GLU115D, GLU122C, GLU122D, GLU123C, GLU123D, GLU23C, GLU23D, GLU31C, GLU31D, GLU98C, GLU98D, GLY90C, GLY90D, ILE103C, ILE103D, ILE114C, ILE114D, ILE4C, ILE4D, ILE88C, ILE88D, ILE91C, ILE91D, LEU119C, LEU119D, LEU120C, LEU120D, LEU21C, LEU21D, LEU28C, LEU28D, LEU87C, LEU87D, LYS101C, LYS101D, LYS105C, LYS105D, LYS27C, LYS27D, LYS3C, LYS3D, LYS95C, LYS95D, MET1C, MET1D, PHE118C, PHE118D, PHE29C, PHE29D, PHE86C, PHE86D, PRO112C, PRO112D, PRO124C, PRO124D, SER25C, SER25D, THR116C, THR116D, TYR125C, TYR125D, TYR97C, TYR97D, TYR99C, VAL117C, VAL117D, VAL94C, VAL94D
• C-E: ALA104C, ALA126E, ARG138E, ARG92E, ASN107C, ASN93E, ASP102C, ASP142E, ASP145E, ASP96E, GLN108C, GLN73C, GLU100C, GLU123E, GLU135E, GLU71C, GLU77C, GLU98C, GLU98E, GLY140E, GLY141E, HIS109C, HIS127E, ILE103C, LEU110C, LEU132E, LEU133E, LEU137E, LEU74C, LYS101C, LYS105C, LYS95C, LYS95E, MET106C, PHE139E, PHE37C, PRO124E, SER129E, SER131E, SER144E, THR72C, THR75C, TYR125E, TYR146E, TYR97C, TYR97E, TYR99C, VAL128E, VAL136E, VAL143E, VAL76C, VAL94C, VAL94E
• C-F: GLU98C, GLU98F, LYS101C, LYS101F, TYR97C, TYR97F, VAL94C, VAL94F
• D-E: ALA126D, ALA126E, ARG92E, ASN93D, ASN93E, GLU122D, GLU122E, GLU123D, GLU123E, HIS127D, HIS127E, LYS95D, LYS95E, PRO124D, PRO124E, TYR125D, TYR125E, TYR146E, VAL94D, VAL94E
• D-F: ALA104F, ALA126D, ARG138D, ARG92D, ASN107F, ASN93D, ASP102F, ASP142D, ASP145D, ASP96D, GLN108F, GLN73F, GLU100F, GLU123D, GLU135D, GLU71F, GLU77F, GLU98D, GLU98F, GLY140D, GLY141D, HIS109F, HIS127D, ILE103F, ILE38F, LEU110F, LEU132D, LEU133D, LEU137D, LEU74F, LYS101F, LYS105F, LYS134D, LYS95D, LYS95F, MET106F, PHE139D, PHE37F, PRO124D, SER129D, SER131D, SER144D, THR72F, THR75F, TYR125D, TYR146D, TYR97D, TYR97F, TYR99F, VAL128D, VAL136D, VAL143D, VAL76F, VAL94D, VAL94F
• E-F: ALA104E, ALA104F, ALA121E, ALA121F, ALA126E, ALA126F, ALA26E, ALA26F, ALA5E, ALA5F, ARG24E, ARG24F, ARG2E, ARG2F, ARG89E, ARG89F, ARG92E, ARG92F, ASN20E, ASN20F, ASN64E, ASN64F, ASN85E, ASN85F, ASN93E, ASN93F, ASP102E, ASP102F, ASP30E, ASP30F, ASP96E, ASP96F, GLN108E, GLN108F, GLU100E, GLU100F, GLU113E, GLU113F, GLU115E, GLU115F, GLU122E, GLU122F, GLU123E, GLU123F, GLU23E, GLU23F, GLU31E, GLU31F, GLU98E, GLU98F, GLY90E, GLY90F, ILE103E, ILE103F, ILE114E, ILE114F, ILE4E, ILE4F, ILE88E, ILE88F, ILE91E, ILE91F, LEU119E, LEU119F, LEU120E, LEU120F, LEU21E, LEU21F, LEU28E, LEU28F, LEU87E, LYS101E, LYS101F, LYS105E, LYS105F, LYS27E, LYS27F, LYS3E, LYS3F, LYS95E, LYS95F, MET1E, MET1F, PHE118E, PHE118F, PHE29E, PHE29F, PHE86E, PHE86F, PRO112E, PRO112F, PRO124E, PRO124F, SER25E, SER25F, THR116E, THR116F, TYR125E, TYR125F, TYR97E, TYR97F, TYR99E, TYR99F, VAL117E, VAL117F, VAL94E, VAL94F