3QTD

crystal structure of putative modulator of gyrase (pmba) from pseudomonas aeruginosa pao1

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 43
  • Norm. En. per Res.: -4.3904
• 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	-13.0707	-59.005	-66.9154	-138.9911	96	9	1	4501	2	63	65
A-C	0.0	0.0	-0.0245	-0.0245	2	0	0	5	0	1	2
A-D	0.0	5.7565	-3.5734	2.1831	7	0	0	110	0	10	9
B-C	-77.0646	-64.996	-292.941	-435.0016	189	11	10	13991	5	66	45
B-D	-16.524	-115.4739	-56.791	-188.7889	43	6	0	2667	9	20	22
C-D	-16.3624	21.8109	-53.0786	-47.6301	67	1	0	2980	0	26	24

Interface residues

• A-B: ALA136A, ALA142B, ALA145B, ALA146B, ALA149B, ALA150B, ALA214A, ALA214B, ALA216A, ALA216B, ALA218A, ALA218B, ALA226B, ALA230B, ALA360B, ALA361B, ARG139A, ARG139B, ARG153B, ARG211A, ARG211B, ARG223A, ARG223B, ARG224A, ARG224B, ARG228B, ARG293A, ARG364B, ARG430A, ARG430B, ARG431A, ASN209A, ASN209B, ASN398B, ASP124A, ASP151B, ASP207A, ASP207B, ASP356A, ASP356B, ASP358A, ASP358B, ASP427A, ASP427B, GLN135A, GLN135B, GLN359B, GLU122A, GLU134A, GLU138A, GLU138B, GLU213A, GLU213B, GLU219A, GLU219B, GLU227A, GLU227B, GLU357B, GLU400B, GLY298A, GLY355A, GLY399B, GLY52B, HIS295A, HIS354A, ILE221A, ILE221B, ILE363B, ILE401B, ILE428A, LEU131A, LEU141A, LEU141B, LEU215A, LEU215B, LEU296A, LYS152B, LYS426A, LYS426B, PHE351A, PRO128A, PRO133A, SER130A, SER132A, SER217A, SER217B, SER220A, SER220B, SER231B, TRP129A, TRP205B, VAL137A, VAL137B, VAL154B, VAL208A, VAL297A
• A-C: ASP356A, SER103C
• A-D: ARG153A, ASP151A, ASP356D, GLU357D, GLY355D, LYS152A, LYS426D
• B-C: ALA136B, ALA136C, ALA157B, ALA157C, ALA194C, ALA411B, ALA411C, ALA447B, ALA447C, ALA78B, ALA78C, ALA82B, ALA82C, ALA87B, ALA87C, ALA93B, ALA94B, ALA94C, ALA95B, ALA95C, ALA97B, ALA97C, ALA99B, ALA99C, ARG100B, ARG100C, ARG202B, ARG202C, ARG270B, ARG270C, ARG449C, ARG50B, ARG50C, ARG61B, ARG61C, ARG74C, ASN381B, ASN381C, ASN60B, ASN60C, ASP105B, ASP105C, ASP158B, ASP158C, ASP386B, ASP62B, ASP62C, CYS107B, GLN135B, GLN135C, GLN199B, GLN199C, GLN201B, GLN201C, GLN378B, GLN378C, GLN43B, GLN43C, GLN51B, GLN51C, GLN63B, GLN63C, GLU134B, GLU134C, GLU138B, GLU138C, GLU195B, GLU195C, GLU276B, GLU276C, GLU374B, GLU374C, GLU407B, GLU407C, GLU42B, GLU42C, GLU53B, GLU53C, GLU55B, GLU55C, GLU58B, GLU58C, GLU90B, GLU90C, GLY159C, GLY198C, GLY266B, GLY266C, GLY377B, GLY377C, GLY379C, GLY390B, GLY390C, GLY44B, GLY44C, GLY64B, GLY64C, GLY66B, GLY66C, GLY76B, GLY76C, HIS101B, HIS101C, ILE193B, ILE193C, ILE67B, ILE67C, ILE98B, ILE98C, LEU141B, LEU141C, LEU375B, LEU375C, LEU382B, LEU382C, LEU41B, LEU41C, LEU45B, LEU45C, LEU96B, LEU96C, LYS156B, LYS156C, LYS271B, LYS271C, LYS335B, LYS335C, LYS75B, LYS75C, PHE59B, PHE59C, PHE65B, PHE65C, PRO133B, PRO133C, SER103B, SER103C, SER132B, SER132C, SER267B, SER267C, SER272B, SER272C, SER273B, SER273C, SER388B, SER388C, SER46B, SER46C, SER77B, SER77C, SER79B, SER79C, SER81B, SER81C, THR102B, THR102C, THR155C, THR240B, THR384B, THR384C, THR409B, THR409C, THR47B, THR47C, THR56B, THR56C, THR68B, THR68C, THR80B, THR80C, THR83B, THR83C, THR91B, THR91C, TYR269B, TYR269C, TYR331B, TYR331C, VAL137B, VAL137C, VAL380B, VAL380C, VAL383B, VAL383C, VAL54B, VAL54C, VAL57B, VAL57C
• B-D: ALA235B, ALA423D, ARG153B, ARG236B, ARG282D, ARG365D, ARG368D, ARG419D, ARG420D, ASN320D, ASP416D, GLN199B, GLN201B, GLN406B, GLU195B, GLU197B, GLU242D, GLU286D, GLU367D, GLU407B, GLU442D, GLY196B, GLY198B, GLY234B, GLY321D, ILE193B, ILE421D, LEU417D, LEU440D, LYS152B, LYS156B, PHE284D, PHE403B, PHE418D, PRO237B, PRO244D, PRO285D, SER443D, THR155B, TRP287D, VAL154B, VAL422D, VAL441D
• C-D: ALA241C, ALA241D, ALA278C, ALA278D, ALA411C, ALA411D, ALA412C, ALA412D, ALA447C, ALA447D, ARG282C, ARG282D, ARG415C, ARG415D, ARG419C, ARG419D, ARG420C, ARG420D, ASN381C, ASN381D, ASN413C, ASN413D, ASP386C, ASP386D, ASP416C, ASP416D, GLN281C, GLN281D, GLU242C, GLU242D, GLU276C, GLU276D, GLU322C, GLU322D, GLY277C, GLY277D, GLY280C, GLY280D, GLY385C, GLY385D, LEU268C, LEU268D, LEU275C, LEU275D, LEU279C, LEU279D, LEU283C, LEU283D, LEU414C, LEU414D, LYS271C, LYS271D, PHE274C, PHE274D, SER272C, SER272D, SER273C, SER273D, THR240C, THR240D, THR384C, THR384D, TYR326C, TYR326D, TYR387C, VAL383C, VAL383D