3QI0

structural, thermodynamic and kinetic analysis of the picomolar binding affinity interaction of the beta-lactamase inhibitor protein- ii (blip-ii) with class a beta-lactamases

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 77
  • Norm. En. per Res.: -2.2104
• Hub Node: A(2)

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	0.0	0.0	-0.0039	-0.0039	4	0	0	3	0	1	1
A-C	-70.0845	49.6897	-224.273	-244.6677	138	9	0	7599	0	48	53
B-C	-17.9452	0.0	-98.4667	-116.4119	70	2	0	5089	0	7	9
B-D	-7.7844	4.8184	-152.22	-155.186	77	5	0	6366	0	13	16
C-D	0.0	0.0	-67.9124	-67.9124	51	0	0	2969	0	8	8
C-E	0.0	0.0	-69.2422	-69.2422	50	0	0	2934	0	8	7
D-E	0.0	0.0	-67.8443	-67.8443	49	2	0	2905	0	8	8
D-F	-19.2321	0.0	-79.5286	-98.7607	65	4	0	4482	0	5	10
E-F	-24.5195	4.183	-149.863	-170.1995	77	12	0	6350	0	12	14

Interface residues

• A-B: ALA138B, ARG141B, ASP120A, SER103A
• A-C: ALA107A, ALA146A, ALA146C, ALA185A, ALA185C, ALA263A, ALA263C, ARG141A, ASN198A, ASN198C, ASN276A, ASN276C, ASP106A, ASP106C, ASP120A, ASP120C, ASP145A, ASP145C, ASP159A, ASP159C, ASP223A, ASP223C, ASP224A, ASP224C, ASP237A, ASP237C, ASP67A, ASP67C, GLN180A, GLN180C, GLN219A, GLN219C, GLN293C, GLU122A, GLU122C, GLY104A, GLY104C, GLY121A, GLY121C, GLY143A, GLY143C, GLY160A, GLY160C, GLY182A, GLY182C, GLY199A, GLY199C, GLY200A, GLY200C, GLY221A, GLY221C, GLY238A, GLY238C, GLY260A, GLY260C, GLY277A, GLY277C, GLY295A, GLY295C, GLY65A, GLY65C, GLY81A, GLY81C, GLY82A, GLY82C, LEU118A, LEU118C, LEU157A, LEU157C, LEU235A, LEU235C, LEU258C, LEU274A, LEU274C, LEU309C, LEU79A, LEU79C, LYS119A, LYS119C, LYS158A, LYS158C, LYS161A, LYS161C, LYS197A, LYS197C, LYS236A, LYS236C, LYS239A, LYS239C, LYS275A, LYS275C, LYS278A, LYS278C, LYS310A, LYS310C, LYS80A, LYS80C, LYS83A, SER103A, SER142A, SER142C, SER181A, SER181C, SER220A, SER220C, SER259A, SER259C, SER262A, SER262C, SER294A, SER294C, SER297A, SER297C, SER298A, SER298C, SER43A, SER43C, SER64A, SER64C, THR184A, THR184C, THR42C, VAL105A, VAL105C, VAL144A, VAL144C, VAL183A, VAL183C, VAL196A, VAL196C, VAL222A, VAL222C, VAL261A, VAL261C, VAL296A, VAL296C, VAL66A, VAL66C
• B-C: ALA138B, ALA140B, ALA164B, ALA288C, ALA308C, ALA46C, ALA56C, ALA60C, ALA62C, ARG141B, ARG286C, ASN129B, ASN50C, ASN51C, ASN92B, ASP131B, ASP167B, ASP168B, ASP170B, ASP52C, GLN133B, GLN180B, GLN293C, GLN63C, GLU130B, GLU139B, GLY127B, GLY128B, GLY132B, GLY166B, GLY171B, GLY295C, GLY48C, GLY49C, GLY54C, ILE163B, LEU91B, LYS161B, LYS310C, PRO137B, PRO289C, PRO59C, SER154B, SER169B, SER285C, SER290C, SER291C, SER294C, SER43C, SER64C, THR134B, THR135B, THR173B, THR174B, THR287C, THR42C, THR57C, TRP152B, TRP165B, TRP47C, TYR113B, TYR155B, VAL136B, VAL162B, VAL175B, VAL292C, VAL296C, VAL44C, VAL45C, VAL58C
• B-D: ALA151B, ALA216D, ALA218D, ALA242D, ALA89B, ARG247B, ARG247D, ARG286B, ASN112B, ASN129B, ASN207D, ASN246D, ASN304B, ASN50B, ASN51B, ASN90B, ASN92B, ASP167B, ASP170B, ASP206D, ASP245B, ASP245D, ASP52B, GLN211D, GLN250B, GLN250D, GLU130B, GLU217D, GLU268B, GLY128B, GLY210D, GLY244D, GLY283B, GLY283D, GLY49B, GLY54B, HIS231D, ILE229B, ILE241D, LEU258D, LEU91B, LYS239D, LYS249D, PHE209B, PHE209D, PHE230B, PHE230D, PHE74B, PRO215D, PRO303B, SER232D, SER284B, SER284D, SER285B, SER285D, THR212D, THR213D, THR251D, THR252D, THR255D, TRP152B, TRP243D, TRP269B, TRP269D, TRP282D, TRP53B, TYR113B, TYR191B, TYR208D, TYR248B, TYR248D, TYR270B, TYR73B, VAL190B, VAL214D, VAL240D, VAL253D
• C-D: ALA151D, ALA60C, ALA89C, ASN112D, ASN129C, ASN129D, ASN90C, ASN92C, ASP131D, ASP167D, ASP168D, ASP170D, ASP206D, ASP52C, GLN133D, GLN172D, GLN63C, GLN94C, GLU130C, GLU130D, GLU55C, GLU61C, GLY127C, GLY128C, GLY132D, GLY166D, GLY54C, GLY86C, GLY88C, GLY93C, HIS75C, ILE229D, LEU91C, LEU95C, MET97C, PHE209D, PHE230D, PHE74D, PRO59C, SER169D, THR57C, THR96C, TRP152D, TRP269D, TRP53C, TRP87C, TYR113C, TYR113D, TYR191D, TYR208D, VAL58C
• C-E: ALA151C, ALA60E, ALA62E, ALA89E, ASN112C, ASN129C, ASN129E, ASN90E, ASN92E, ASP131C, ASP167C, ASP168C, ASP170C, ASP206C, ASP52E, GLN133C, GLN172C, GLN63E, GLN94E, GLU130C, GLU130E, GLU61E, GLY127E, GLY128E, GLY132C, GLY166C, GLY54E, GLY86E, GLY88E, GLY93E, HIS75E, ILE229C, LEU91E, LEU95E, MET97E, PHE209C, PHE230C, PHE74C, PRO59E, SER169C, THR57E, THR96E, TRP152C, TRP53E, TRP87E, TYR113C, TYR113E, TYR191C, TYR208C, VAL58E
• D-E: ALA151E, ALA60D, ALA62D, ALA89D, ASN112E, ASN129D, ASN129E, ASN90D, ASN92D, ASP131E, ASP167E, ASP168E, ASP170E, ASP206E, ASP52D, GLN133E, GLN172E, GLN63D, GLN94D, GLU130D, GLU130E, GLU61D, GLY127D, GLY128D, GLY132E, GLY166E, GLY54D, GLY86D, GLY88D, GLY93D, HIS75D, LEU91D, LEU95D, MET97D, PHE209E, PHE230E, PHE74E, PRO59D, SER169E, THR57D, THR96D, TRP152E, TRP53D, TRP87D, TYR113D, TYR113E, TYR191E, TYR208E, VAL58D
• D-F: ALA138F, ALA140F, ALA164F, ALA288D, ALA46D, ALA56D, ALA60D, ALA62D, ARG141F, ASN129F, ASN50D, ASN51D, ASN92F, ASP131F, ASP167F, ASP168F, ASP170F, ASP52D, GLN133F, GLN293D, GLN63D, GLU130F, GLU139F, GLU61D, GLY127F, GLY128F, GLY132F, GLY166F, GLY171F, GLY295D, GLY48D, GLY49D, GLY93F, ILE163F, LEU91F, LYS161F, LYS310D, PRO137F, PRO289D, PRO59D, SER154F, SER169F, SER290D, SER291D, SER294D, SER43D, SER64D, THR134F, THR135F, THR173F, THR174F, THR287D, THR42D, THR57D, TRP152F, TRP165F, TRP47D, TYR113F, VAL136F, VAL175F, VAL292D, VAL296D, VAL44D, VAL45D, VAL58D
• E-F: ALA151F, ALA216E, ALA242E, ALA89F, ARG247E, ARG247F, ARG286F, ASN112F, ASN129F, ASN207E, ASN246E, ASN304F, ASN50F, ASN51F, ASN90F, ASN92F, ASP131F, ASP167F, ASP206E, ASP245E, ASP245F, ASP52F, GLN133F, GLN211E, GLN250E, GLN250F, GLU130F, GLU217E, GLU268F, GLY128F, GLY210E, GLY244E, GLY283E, GLY283F, GLY49F, GLY54F, HIS231E, ILE229F, ILE241E, LEU258E, LEU91F, LYS239E, LYS249E, PHE209E, PHE209F, PHE230E, PHE230F, PHE74F, PRO215E, PRO303F, SER232E, SER284E, SER284F, SER285E, SER285F, THR212E, THR213E, THR251E, THR252E, THR255E, TRP152F, TRP243E, TRP269E, TRP269F, TRP282E, TRP53F, TYR113F, TYR191F, TYR208E, TYR248E, TYR248F, TYR270F, TYR73F, VAL190F, VAL214E, VAL240E, VAL253E