3DP3

crystal structure of (3r)-hydroxyacyl-acyl carrier protein dehydratase (fabz) from helicobacter pylori in complex with compound 3q

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 93
  • Norm. En. per Res.: -5.077
• 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	-111.9181	28.298	-350.501	-434.1211	116	21	10	14345	0	25	35
A-C	0.0	8.0484	-0.1179	7.9305	11	0	0	38	0	2	4
A-D	-48.1304	-49.9389	-374.092	-472.1613	93	15	7	13712	4	32	25
A-F	0.0	8.6992	-0.1447	8.5545	11	0	0	37	0	2	4
B-D	0.0	8.0786	-0.1228	7.9558	9	0	0	33	0	1	3
B-E	0.0	8.0974	-0.1705	7.9269	11	0	0	44	0	2	5
B-F	-63.4886	-42.2263	-359.155	-464.8699	95	15	6	13467	4	32	25
C-D	-77.2888	30.9871	-345.0	-391.3018	114	21	11	15025	0	27	36
C-E	-55.1332	-50.0187	-365.597	-470.7489	93	15	7	13909	4	32	26
C-F	0.0	8.0457	-0.101	7.9447	8	0	0	29	0	1	4
D-E	0.0	8.0423	-0.0984	7.9439	10	0	0	33	0	1	4
E-F	-103.0052	32.8158	-432.323	-502.5125	127	27	12	17894	0	26	37

Interface residues

• A-B: ALA147A, ALA147B, ALA149A, ALA149B, ALA153A, ALA153B, ALA156A, ALA75A, ALA75B, ARG110A, ARG110B, ARG158A, ARG158B, ARG24A, ARG24B, ASN56A, ASN56B, ASN61A, ASN61B, ASP105A, ASP105B, ASP53A, ASP53B, GLN76A, GLN76B, GLU148A, GLU148B, GLU150A, GLU150B, GLU157A, GLU159A, GLU52A, GLU52B, GLU72A, GLU72B, GLY57A, GLY57B, GLY67A, GLY67B, GLY73A, GLY73B, HIS23A, HIS23B, HIS58A, HIS58B, ILE104A, ILE104B, ILE64A, ILE64B, ILE70A, ILE70B, ILE98A, ILE98B, LEU151A, LEU151B, LEU21A, LEU21B, LEU28A, LEU28B, LEU29A, LEU29B, LEU69A, LEU69B, LYS106A, LYS106B, LYS108A, LYS108B, LYS152A, LYS152B, LYS62A, LYS62B, LYS97A, MET102A, MET102B, MET154A, MET154B, MET27A, MET27B, MET74A, MET74B, PHE101A, PHE101B, PHE109A, PHE109B, PHE55A, PHE55B, PHE59A, PHE59B, PHE65A, PHE65B, PRO112A, PRO112B, PRO22A, PRO22B, PRO26A, PRO26B, PRO60A, PRO60B, PRO66A, PRO66B, THR103A, THR103B, TYR100A, TYR100B, TYR25A, TYR25B, VAL107A, VAL107B, VAL54A, VAL54B, VAL68A, VAL68B, VAL71A, VAL71B, VAL99A, VAL99B
• A-C: ASN51A, ASN56A, ASN56C, ASP53A, ASP53C, GLY57C, PHE50A, PRO26C, TYR25A, TYR25C, VAL54C
• A-D: ARG118A, ARG118D, ARG24A, ARG24D, ARG32A, ARG32D, ASN47A, ASN47D, ASN51A, ASN51D, ASN56A, ASN56D, ASN61A, ASN61D, ASP117A, ASP117D, ASP142A, ASP142D, ASP31A, ASP31D, ASP53A, ASP53D, GLN19A, GLN19D, GLU15A, GLU15D, GLU52A, GLU52D, GLY116A, GLY116D, HIS23A, HIS23D, ILE14A, ILE14D, ILE17A, ILE17D, ILE33A, ILE48A, ILE48D, ILE64A, ILE64D, LEU119A, LEU119D, LEU18A, LEU18D, LEU28A, LEU28D, LEU29A, LEU29D, LEU69A, LEU69D, LYS46A, LYS46D, LYS62A, LYS62D, MET27A, MET27D, PHE13A, PHE13D, PHE50A, PHE50D, PHE55A, PHE55D, PHE59A, PHE59D, PHE65A, PHE65D, PRO112A, PRO112D, PRO115A, PRO115D, PRO26A, PRO26D, PRO60A, PRO60D, PRO63A, PRO63D, THR114A, THR114D, THR49A, THR49D, TYR25A, TYR25D, TYR45A, TYR45D, VAL113A, VAL113D, VAL141A, VAL141D, VAL30A, VAL30D, VAL54A, VAL54D
• A-F: ASN56A, ASN56F, ASP53A, ASP53F, GLN19F, GLU159A, GLU15F, GLY57A, PHE50F, TYR25A, TYR25F
• B-D: ASN51D, ASN56B, ASN56D, ASP53B, ASP53D, GLY57B, PHE50D, TYR25B, TYR25D
• B-E: ASN51B, ASN56B, ASN56E, ASP53B, ASP53E, GLU159E, GLU15B, GLY57E, PHE50B, TYR25B, TYR25E
• B-F: ARG118B, ARG118F, ARG24B, ARG24F, ARG32B, ARG32F, ASN47B, ASN47F, ASN51B, ASN51F, ASN56B, ASN56F, ASN61B, ASN61F, ASP117B, ASP117F, ASP142B, ASP142F, ASP31B, ASP31F, ASP53B, ASP53F, GLN11B, GLN19B, GLN76B, GLN76F, GLU15B, GLU15F, GLU52B, GLU52F, GLY116B, GLY116F, HIS23B, HIS23F, ILE14B, ILE14F, ILE17B, ILE17F, ILE48B, ILE48F, ILE64B, ILE64F, LEU119B, LEU119F, LEU18B, LEU18F, LEU28B, LEU28F, LEU29B, LEU29F, LEU69B, LEU69F, LYS46B, LYS46F, LYS62B, LYS62F, MET27B, MET27F, PHE13B, PHE13F, PHE50B, PHE50F, PHE55B, PHE55F, PHE59B, PHE59F, PHE65B, PHE65F, PRO112B, PRO112F, PRO115B, PRO115F, PRO26B, PRO26F, PRO60B, PRO60F, PRO63B, PRO63F, PRO66B, THR114B, THR114F, THR49B, THR49F, TYR25B, TYR25F, TYR45B, TYR45F, VAL113B, VAL113F, VAL141B, VAL141F, VAL30B, VAL30F, VAL54B, VAL54F
• C-D: ALA147C, ALA147D, ALA149C, ALA149D, ALA153C, ALA153D, ALA75C, ALA75D, ARG110C, ARG110D, ARG158C, ARG158D, ARG24C, ARG24D, ASN56C, ASN56D, ASN61C, ASN61D, ASP105C, ASP105D, ASP53C, ASP53D, GLN76C, GLN76D, GLU148C, GLU148D, GLU150C, GLU150D, GLU157D, GLU159C, GLU52C, GLU52D, GLU72C, GLU72D, GLY57C, GLY57D, GLY67C, GLY67D, GLY73C, GLY73D, HIS23C, HIS23D, HIS58C, HIS58D, ILE104C, ILE104D, ILE64C, ILE64D, ILE70C, ILE70D, ILE98C, ILE98D, LEU151C, LEU151D, LEU21C, LEU21D, LEU28C, LEU28D, LEU29C, LEU29D, LEU69C, LEU69D, LYS106C, LYS106D, LYS108C, LYS108D, LYS152C, LYS152D, LYS62C, LYS62D, LYS97D, MET102C, MET102D, MET27C, MET27D, MET74C, MET74D, PHE101C, PHE101D, PHE109C, PHE109D, PHE55C, PHE55D, PHE59C, PHE59D, PHE65C, PHE65D, PRO112C, PRO112D, PRO22C, PRO22D, PRO26C, PRO26D, PRO60C, PRO60D, PRO63C, PRO66C, PRO66D, THR103C, THR103D, TYR100C, TYR100D, TYR25C, TYR25D, VAL107C, VAL107D, VAL54C, VAL54D, VAL68C, VAL68D, VAL71C, VAL71D, VAL99C, VAL99D
• C-E: ARG118C, ARG118E, ARG24C, ARG24E, ARG32C, ARG32E, ASN47C, ASN47E, ASN51C, ASN51E, ASN56C, ASN56E, ASN61C, ASN61E, ASP117C, ASP117E, ASP142C, ASP142E, ASP31C, ASP31E, ASP53C, ASP53E, GLN19C, GLN19E, GLU15C, GLU15E, GLU52C, GLU52E, GLY116C, GLY116E, HIS23C, HIS23E, ILE14C, ILE14E, ILE17C, ILE17E, ILE48C, ILE48E, ILE64C, ILE64E, LEU119C, LEU119E, LEU18C, LEU18E, LEU28C, LEU28E, LEU29C, LEU29E, LEU69C, LEU69E, LYS46C, LYS46E, LYS62C, LYS62E, MET27C, MET27E, PHE13C, PHE13E, PHE50C, PHE50E, PHE55C, PHE55E, PHE59C, PHE59E, PHE65C, PHE65E, PRO112E, PRO115C, PRO115E, PRO26C, PRO26E, PRO60C, PRO60E, PRO63C, PRO63E, PRO66E, THR114C, THR114E, THR49C, THR49E, TYR121E, TYR25C, TYR25E, TYR45C, TYR45E, VAL113C, VAL113E, VAL141C, VAL141E, VAL30C, VAL30E, VAL54C, VAL54E
• C-F: ASN56C, ASN56F, ASP53C, ASP53F, GLY57F, PHE50C, TYR25C, TYR25F
• D-E: ASN51E, ASN56D, ASN56E, ASP53D, ASP53E, GLY57D, PHE50E, PRO26D, TYR25D, TYR25E
• E-F: ALA147E, ALA147F, ALA149E, ALA149F, ALA153E, ALA153F, ALA156E, ALA156F, ALA75E, ALA75F, ARG110E, ARG110F, ARG158E, ARG158F, ARG24E, ARG24F, ASN56E, ASN56F, ASN61E, ASN61F, ASP105E, ASP105F, ASP53E, ASP53F, GLN76E, GLN76F, GLU148E, GLU148F, GLU150E, GLU150F, GLU157E, GLU157F, GLU159E, GLU52E, GLU52F, GLU72E, GLU72F, GLY57E, GLY57F, GLY67E, GLY67F, GLY73E, GLY73F, HIS23E, HIS23F, HIS58E, HIS58F, ILE104E, ILE104F, ILE111E, ILE111F, ILE64E, ILE64F, ILE70E, ILE70F, ILE98E, ILE98F, LEU151E, LEU151F, LEU21E, LEU21F, LEU28E, LEU28F, LEU29E, LEU29F, LEU69E, LEU69F, LYS106E, LYS106F, LYS108E, LYS108F, LYS152E, LYS152F, LYS62E, LYS62F, LYS97E, LYS97F, MET102E, MET102F, MET154E, MET154F, MET27E, MET27F, MET74E, MET74F, PHE101E, PHE101F, PHE109E, PHE109F, PHE55E, PHE55F, PHE59E, PHE59F, PHE65E, PHE65F, PRO112E, PRO112F, PRO22E, PRO22F, PRO26E, PRO26F, PRO60E, PRO60F, PRO63E, PRO63F, PRO66E, PRO66F, THR103E, THR103F, THR114E, THR114F, TYR100E, TYR100F, TYR25E, TYR25F, VAL107E, VAL107F, VAL113E, VAL113F, VAL54E, VAL54F, VAL68E, VAL68F, VAL71E, VAL71F, VAL99E, VAL99F