3LAQ

structure-based engineering of species selectivity in the upa-upar interaction

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-U
  • Int. Res.: 141
  • Norm. En. per Res.: -3.307
• 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-U	-56.8161	-48.696	-360.769	-466.2811	141	20	5	15295	2	51	46
A-B	0.0	5.3106	-0.3268	4.9838	6	0	0	119	0	2	5
A-V	0.0	0.0	-0.0018	-0.0018	2	0	0	5	0	2	1
U-B	-40.0185	-5.1782	-80.6327	-125.8294	46	19	2	4285	0	11	5
U-V	-3.0222	31.4766	-49.6658	-21.2113	46	4	0	2315	0	13	13
B-V	-44.3744	-50.0157	-352.719	-447.1091	139	21	6	15361	0	52	51

Interface residues

• A-U: ALA155U, ALA251U, ALA46U, ALA47A, ALA87A, ALA92A, ARG134U, ARG25U, ARG28A, ARG30A, ARG30U, ARG31A, ARG36A, ARG36U, ARG43U, ARG53U, ARG58U, ARG80U, ARG89A, ASN11A, ASN52U, ASN76A, ASN86A, ASN9U, ASP103U, ASP138U, ASP140U, ASP252U, ASP34U, CB8.38848-5.58158, CB9.3225414.90066, CYS12A, CYS12U, CYS145U, CYS20A, CYS32A, CYS34A, CYS43A, CYS45U, CYS6U, GLN10U, GLN130U, GLN33U, GLN39A, GLU125U, GLU133U, GLU139U, GLU31U, GLU37U, GLU39U, GLU41A, GLU44A, GLU68U, GLU7U, GLU9A, GLU9A5, GLY146U, GLY156U, GLY40A, GLY60U, GLY98A, HIS100A, HIS164U, HIS249U, HIS42A, HIS88A, ILE124U, ILE29A, ILE45A, ILE63U, ILE64U, ILE93A, LEU102U, LEU129U, LEU136U, LEU148U, LEU166U, LEU29U, LEU38U, LEU66U, LEU81A, LEU97A, LYS137U, LYS167U, LYS24A, LYS50U, LYS62A, LYS99A, MET55U, MET59U, MET62U, PHE163U, PHE165U, PHE254U, PHE26A, PHE38A, PRO149U, PRO255U, PRO35A, PRO78A, PRO79U, PRO90A, SER10A, SER11U, SER135U, SER147U, SER22A, SER248U, SER253U, SER27A, SER33A, SER56U, SER65U, SER8U, THR100U, THR128U, THR142U, THR162U, THR256U, THR26U, THR27U, THR42U, THR51U, THR54U, THR67U, THR69U, TRP244U, TRP32U, TYR102A, TYR23A, TYR25A, TYR57U, VAL126U, VAL127U, VAL19A, VAL21A, VAL250U, VAL28U, VAL40U, VAL41U, VAL70U
• A-B: ARG36B, HIS88A, LEU81A, LYS37B, PRO35B, PRO90A
• A-V: ARG110V, ASN11A
• U-B: ALA47B, ALA63B, ARG36B, ARG43U, ARG78U, ASN101B, ASN64B, ASN74U, ASN9U, ASP46B, CYS103B, CYS127B, CYS12U, CYS3U, CYS51B, CYS6U, GLN10U, GLN2U, GLN39B, GLN5U, GLU15U, GLU16U, GLU7U, GLY61B, GLY69B, HIS130B, ILE45B, LEU13U, LEU1U, LEU75U, LYS37B, LYS49B, LYS62B, MET128B, MET4U, PHE38B, PRO35B, SER11U, SER48B, SER8U, THR50B, THR65B, TYR102B, TYR59B, VAL129B, VAL14U
• U-V: ALA18U, ARG117V, ARG232U, ARG36V, ARG58V, ASN198U, ASN199U, ASP34V, ASP35V, CYS116V, CYS145V, CYS17U, CYS45U, GLN115V, GLN21U, GLN33V, GLN5U, GLU121V, GLU15U, GLU16U, GLU95V, GLY202U, HIS257U, HIS47U, ILE63V, LEU114V, LEU13U, LEU19U, LEU1U, LEU201U, LEU226U, LEU258U, LEU94V, PRO119V, SER113V, SER233U, SER56V, SER65V, THR172V, THR200U, THR256U, TRP32V, TYR118V, TYR234U, TYR93V, VAL14U
• B-V: ALA155V, ALA251V, ALA46V, ALA47B, ALA87B, ALA92B, ARG134V, ARG25V, ARG28B, ARG30B, ARG30V, ARG31B, ARG36B, ARG36V, ARG43V, ARG53V, ARG58V, ARG89B, ASN11B, ASN52V, ASN76B, ASN86B, ASN9V, ASP103V, ASP138V, ASP140V, ASP252V, ASP35V, ASP8B, ASP91B, CYS12B, CYS12V, CYS20B, CYS32B, CYS34B, CYS43B, CYS45V, CYS6V, GLN10V, GLN130V, GLN33V, GLN39B, GLU125V, GLU139V, GLU31V, GLU37V, GLU39V, GLU41B, GLU44B, GLU68V, GLU7V, GLU9B, GLY146V, GLY156V, GLY18B, GLY247V, GLY40B, GLY44V, GLY98B, HIS100B, HIS164V, HIS249V, HIS257V, HIS42B, HIS88B, ILE124V, ILE29B, ILE45B, ILE64V, ILE93B, LEU102V, LEU129V, LEU136V, LEU148V, LEU166V, LEU29V, LEU38V, LEU66V, LEU81B, LEU97B, LYS137V, LYS167V, LYS24B, LYS50V, LYS62B, LYS99B, MET55V, MET59V, MET62V, PHE157V, PHE163V, PHE165V, PHE254V, PHE26B, PHE38B, PRO149V, PRO255V, PRO35B, PRO81V, PRO90B, SER10B, SER11V, SER135V, SER147V, SER22B, SER248V, SER253V, SER27B, SER33B, SER56V, SER65V, SER8V, THR100V, THR128V, THR132V, THR142V, THR256V, THR26V, THR27V, THR42V, THR51V, THR54V, THR67V, THR69V, TRP244V, TRP75B, TYR102B, TYR23B, TYR25B, TYR57V, VAL126V, VAL127V, VAL19B, VAL21B, VAL250V, VAL28V, VAL40V, VAL41V, VAL70V