1OQS

crystal structure of rv4/rv7 complex

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 139
  • Norm. En. per Res.: -3.8414
• 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	-100.7842	-36.8223	-396.352	-533.9585	139	14	4	14723	4	12	6
A-C	0.0	0.0	-0.0213	-0.0213	2	0	0	9	0	0	0
A-D	0.0	-25.7958	-10.5414	-36.3372	14	8	0	706	0	6	4
A-F	-34.2328	-24.6026	-80.7683	-139.6037	64	10	0	4208	2	15	10
A-G	0.0	0.0	-0.1168	-0.1168	3	0	0	10	0	0	1
B-F	0.0	0.0	-2.408	-2.408	6	0	0	59	0	0	0
C-D	-80.7177	-36.2242	-391.903	-508.8449	136	16	4	14640	4	12	6
C-F	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	0
D-F	0.0	0.0	-0.1585	-0.1585	4	0	0	43	0	0	1
D-G	-18.2552	0.0	-70.074	-88.3292	54	7	0	3499	0	15	7
D-H	0.0	0.0	-0.0953	-0.0953	5	0	0	33	0	0	0
E-F	-82.2881	-34.8786	-396.377	-513.5437	138	18	5	14799	4	12	6
E-G	0.0	0.0	17.9818	17.9818	14	11	0	816	0	0	1
E-H	-11.0972	11.7416	-25.7746	-25.1301	28	2	1	1336	0	4	5
F-G	-18.5146	12.3354	-31.3125	-37.4918	30	2	1	1326	0	5	5
F-H	0.0	0.0	-16.6067	-16.6067	11	0	0	526	0	0	0
G-H	-78.0003	-31.5483	-399.91	-509.4586	136	11	6	14700	4	13	6

Interface residues

• A-B: ALA102A, ALA102B, ALA103B, ALA16B, ALA23A, ALA6B, ALA71A, ALA71B, ARG127B, ARG129B, ARG7B, ASN10B, ASN1A, ASN1B, ASN21B, ASN56A, ASN61A, ASN61B, ASP42A, ASP42B, ASP49A, ASP49B, ASP58A, ASP99A, ASP99B, CYS126A, CYS126B, CYS133A, CYS133B, CYS27A, CYS27B, CYS29A, CYS29B, CYS45A, CYS45B, CYS50A, CYS50B, CYS51A, CYS51B, CYS59A, CYS59B, GLN128B, GLN132A, GLN34A, GLN34B, GLN4A, GLN4B, GLU118A, GLU128A, GLU129A, GLU131A, GLU131B, GLU17A, GLU7A, GLY26A, GLY26B, GLY30A, GLY30B, GLY32A, GLY32B, GLY33A, GLY33B, GLY35A, GLY35B, GLY53A, GLY53B, GLY54B, GLY58B, GLY6A, HIS125A, HIS20A, HIS48A, HIS48B, ILE122A, ILE23B, ILE24A, ILE72B, ILE9A, ILE9B, LEU106A, LEU120B, LEU2A, LEU2B, LEU70B, LYS118B, LYS125B, LYS38B, LYS56B, LYS69A, LYS69B, MET8A, MET8B, PHE106B, PHE119B, PHE17B, PHE3A, PHE3B, PHE46A, PHE46B, PHE5A, PHE5B, PRO68A, PRO68B, SER121A, SER121B, SER122B, SER124A, SER124B, SER130A, SER130B, SER21A, SER24B, THR127A, THR54A, THR70A, THR72A, TRP20B, TRP31A, TRP31B, TYR119A, TYR120A, TYR22A, TYR22B, TYR25A, TYR25B, TYR28A, TYR28B, TYR52A, TYR52B, TYR73A, TYR73B, TYR75B, VAL18A, VAL19A, VAL19B, VAL47A, VAL47B, VAL55A, VAL55B
• A-C: ASN88C, GLN108A
• A-D: ARG100A, ARG127D, ARG129D, ARG93A, ASN79A, ASP81A, GLN128D, GLN132D, GLU78A, GLY80A, ILE82A, PHE77A, SER76A, VAL83A
• A-F: ALA102F, ALA103A, ALA40F, ARG100F, ARG43F, ARG79F, ARG93F, ASN104F, ASN109A, ASN109F, ASN111A, ASN79A, ASN81F, ASP114A, ASP39F, ASP81A, CYS105A, CYS105F, CYS133F, CYS44F, CYS50F, CYS51F, CYS84F, CYS98F, GLN108A, GLN108F, GLN11A, GLN132F, GLN78F, GLU131F, GLU17A, GLU78A, GLU7A, GLU97F, GLY107A, GLY14A, GLY80A, GLY80F, HIS107F, ILE104A, ILE82F, ILE9A, LEU106A, LEU10A, LYS115A, LYS12A, LYS12F, LYS16A, MET8A, PHE46F, PHE77A, PHE77F, PRO37F, SER76A, THR112A, THR112F, THR13A, THR41F, TYR113A, VAL101F, VAL110A, VAL47F, VAL83A, VAL83F
• A-G: ASN116G, ASN79A, ASP114G
• B-F: ARG7B, ARG93F, ASN88F, ASN89F, GLY90F, SER121B
• C-D: ALA102C, ALA102D, ALA103C, ALA103D, ALA16D, ALA23C, ALA6D, ALA71C, ALA71D, ARG127D, ARG7D, ASN10D, ASN1C, ASN1D, ASN21D, ASN56C, ASN61C, ASN61D, ASP42C, ASP42D, ASP49C, ASP49D, ASP58C, ASP99C, ASP99D, CYS126C, CYS126D, CYS133C, CYS133D, CYS27C, CYS27D, CYS29C, CYS29D, CYS45C, CYS45D, CYS50C, CYS50D, CYS51C, CYS51D, CYS59C, CYS59D, GLN128D, GLN132C, GLN132D, GLN34C, GLN34D, GLN4C, GLN4D, GLU118C, GLU128C, GLU129C, GLU131C, GLU131D, GLU17C, GLU7C, GLY26C, GLY26D, GLY30C, GLY30D, GLY32C, GLY32D, GLY33C, GLY33D, GLY35C, GLY35D, GLY53C, GLY53D, GLY54D, GLY58D, GLY6C, HIS125C, HIS20C, HIS48C, HIS48D, ILE122C, ILE23D, ILE24C, ILE72D, ILE9C, ILE9D, LEU106C, LEU120D, LEU2C, LEU2D, LEU70D, LYS118D, LYS125D, LYS38D, LYS56D, LYS69C, LYS69D, MET8C, MET8D, PHE106D, PHE119D, PHE17D, PHE3C, PHE3D, PHE46C, PHE46D, PHE5C, PHE5D, PRO68C, PRO68D, SER121C, SER121D, SER122D, SER124C, SER124D, SER130C, SER130D, SER21C, SER24D, THR127C, THR54C, THR70C, THR72C, TRP20D, TRP31C, TRP31D, TYR119C, TYR120C, TYR22C, TYR22D, TYR25C, TYR25D, TYR28C, TYR28D, TYR52C, TYR52D, VAL18C, VAL19C, VAL19D, VAL47C, VAL55C, VAL55D
• C-F: ASN111F, LEU90C
• D-F: ARG129D, ARG79F, ASN81F, GLY80F
• D-G: ALA40D, ARG100D, ARG43D, ASN104D, ASN109D, ASN109G, ASN111D, ASN111G, ASN116G, ASN79G, ASP114G, ASP81G, CYS105D, CYS133D, CYS44D, CYS50D, CYS51D, GLN108D, GLN108G, GLN11G, GLN132D, GLU118G, GLU131D, GLU17G, GLU78G, GLU97D, GLY107G, GLY14G, GLY80G, HIS107D, HIS48D, ILE104G, ILE82G, LEU10G, LYS110D, LYS115G, LYS12G, LYS16G, MET8G, PHE46D, PHE77G, PRO37D, SER21G, SER76G, THR112D, THR112G, THR13G, THR36D, TYR113G, TYR22G, TYR75G, VAL101D, VAL110G, VAL47D
• D-H: ARG127H, ARG93D, LYS125H, SER121H, SER124H
• E-F: ALA102E, ALA102F, ALA103F, ALA16F, ALA23E, ALA6F, ALA71E, ALA71F, ARG127F, ARG7F, ASN10F, ASN1E, ASN1F, ASN21F, ASN56E, ASN61E, ASN61F, ASP42E, ASP42F, ASP49E, ASP49F, ASP58E, ASP99E, ASP99F, CYS126E, CYS126F, CYS133E, CYS133F, CYS27E, CYS27F, CYS29E, CYS29F, CYS45E, CYS45F, CYS50E, CYS50F, CYS51E, CYS51F, CYS59E, CYS59F, GLN128F, GLN132E, GLN132F, GLN34E, GLN34F, GLN4E, GLN4F, GLU118E, GLU128E, GLU131E, GLU131F, GLU17E, GLU7E, GLY26E, GLY26F, GLY30E, GLY30F, GLY32E, GLY32F, GLY33E, GLY33F, GLY35E, GLY35F, GLY53E, GLY53F, GLY54F, GLY58F, GLY6E, HIS125E, HIS20E, HIS48E, HIS48F, ILE122E, ILE23F, ILE24E, ILE72F, ILE9E, ILE9F, LEU106E, LEU120F, LEU2E, LEU2F, LEU70F, LYS118F, LYS125F, LYS38F, LYS56F, LYS69E, LYS69F, MET8E, MET8F, PHE106F, PHE119F, PHE17F, PHE3E, PHE3F, PHE46E, PHE46F, PHE5E, PHE5F, PRO68E, PRO68F, SER121E, SER121F, SER122F, SER124E, SER124F, SER130E, SER130F, SER21E, SER24F, THR127E, THR36F, THR54E, THR70E, THR72E, TRP20F, TRP31E, TRP31F, TYR117E, TYR119E, TYR120E, TYR22E, TYR22F, TYR25E, TYR25F, TYR28E, TYR28F, TYR52E, TYR52F, TYR73E, TYR75E, VAL18E, VAL19E, VAL19F, VAL47E, VAL55E, VAL55F
• E-G: HIS125E, HIS125G, ILE122E, ILE122G, SER121E, SER121G, SER124E, SER124G, THR127E, THR127G, TYR119E, TYR119G, TYR120E, TYR120G
• E-H: ALA16H, ARG79H, ARG7H, ASN10H, ASN116E, ASP114E, CYS126E, GLU118E, GLY11H, GLY14H, GLY80H, HIS125E, ILE122E, ILE24E, ILE9H, LEU13H, LYS115E, LYS12H, PHE17H, PHE3H, PHE77H, SER124E, THR127E, TRP20H, TYR117E, TYR119E, TYR120E, TYR75H
• F-G: ALA16F, ARG79F, ARG7F, ASN10F, ASN116G, ASP114G, CYS126G, GLU118G, GLY11F, GLY14F, GLY80F, HIS107F, HIS125G, ILE122G, ILE24G, ILE9F, LEU13F, LYS115G, LYS12F, MET8F, PHE17F, PHE3F, PHE77F, SER124G, THR127G, TRP20F, TYR117G, TYR119G, TYR120G, TYR75F
• F-H: ALA16F, ALA16H, ASN10F, ASN10H, PHE17F, PHE17H, SER18H, TRP20F, TRP20H, VAL19F, VAL19H
• G-H: ALA102G, ALA102H, ALA103G, ALA103H, ALA16H, ALA23G, ALA6H, ALA71G, ALA71H, ARG127H, ARG7H, ASN10H, ASN1G, ASN1H, ASN21H, ASN56G, ASN61G, ASN61H, ASP42G, ASP42H, ASP49G, ASP49H, ASP58G, ASP99G, ASP99H, CYS126G, CYS126H, CYS133G, CYS133H, CYS27G, CYS27H, CYS29G, CYS29H, CYS45G, CYS45H, CYS50G, CYS50H, CYS51G, CYS51H, CYS59G, CYS59H, GLN128H, GLN132G, GLN34G, GLN34H, GLN4G, GLN4H, GLU118G, GLU128G, GLU131G, GLU131H, GLU17G, GLU7G, GLY26G, GLY26H, GLY30G, GLY30H, GLY32G, GLY32H, GLY33G, GLY33H, GLY35G, GLY35H, GLY53G, GLY53H, GLY54H, GLY58H, GLY6G, HIS125G, HIS20G, HIS48G, HIS48H, ILE122G, ILE23H, ILE24G, ILE72H, ILE9G, ILE9H, LEU106G, LEU120H, LEU2G, LEU2H, LEU70H, LYS118H, LYS125H, LYS38H, LYS56H, LYS69G, LYS69H, MET8G, MET8H, PHE106H, PHE119H, PHE17H, PHE3G, PHE3H, PHE46G, PHE46H, PHE5G, PHE5H, PRO68G, PRO68H, SER121G, SER121H, SER122H, SER124G, SER124H, SER130G, SER130H, SER18H, SER21G, SER24H, THR127G, THR54G, THR70G, THR72G, TRP20H, TRP31G, TRP31H, TYR117G, TYR119G, TYR120G, TYR22G, TYR22H, TYR25G, TYR25H, TYR28G, TYR28H, TYR52G, TYR52H, VAL18G, VAL19G, VAL19H, VAL47G, VAL55G, VAL55H