3RPN

crystal structure of human kappa class glutathione transferase in complex with s-hexylglutathione

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: C-F
  • Int. Res.: 139
  • Norm. En. per Res.: -4.0942
• Hub Node: B(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	-21.9674	-48.6202	-33.6306	-104.2182	30	2	0	1604	3	9	14
A-D	-52.8609	-138.2099	-363.712	-554.7829	140	13	9	13516	12	34	47
A-E	0.0	-10.6158	-104.743	-115.3588	51	2	0	4401	2	10	25
B-C	-20.4053	-48.9471	-27.6644	-97.0169	29	3	0	1369	4	9	11
B-D	-11.2761	0.0	-18.1927	-29.4688	15	1	0	618	0	3	5
B-E	-53.2001	-154.802	-359.929	-567.931	141	18	10	13525	12	36	47
B-F	0.0	-7.9812	-108.81	-116.7912	51	5	0	4408	1	10	27
C-E	-13.9503	0.0	-17.3614	-31.3117	14	1	0	638	0	3	5
C-F	-59.6326	-145.2782	-364.179	-569.0899	139	12	10	13384	12	35	47
D-E	0.0	9.2475	-11.8519	-2.6044	40	0	1	1186	0	12	15
E-F	0.0	10.0228	-13.4807	-3.4579	44	1	1	1312	0	12	14

Interface residues

• A-B: ALA188B, ALA67A, ARG128A, ARG6B, ARG74A, ASN129A, ASN68A, ASP191B, GLN193B, GLN78A, GLY192B, GLY211B, HIS195B, HIS208B, HIS75A, HIS82A, ILE81A, LEU209B, LEU210B, LYS71A, LYS85A, MET196B, PHE83A, PRO3B, PRO80A, PRO84A, SER127A, THR194B, VAL187B, VAL190B
• A-D: ALA175A, ALA175D, ALA180A, ALA180D, ALA188A, ALA188D, ALA207A, ALA207D, ARG177A, ARG177D, ARG202A, ARG202D, ARG61A, ARG61D, ARG74A, ARG74D, ASN53A, ASN53D, ASN68A, ASN68D, ASP201A, ASP201D, ASP50A, ASP50D, ASP69A, ASP69D, CYS176A, CYS176D, GLN193A, GLN193D, GLN78A, GLN78D, GLU173A, GLU173D, GLU204A, GLU204D, GLY179A, GLY179D, GLY182A, GLY182D, GLY199A, GLY199D, GLY216A, GLY216D, GLY46A, GLY46D, GLY52A, GLY52D, GLY63A, GLY63D, HIS195A, HIS195D, HIS208A, HIS208D, HIS75A, HIS75D, HIS76A, HIS76D, ILE185A, ILE185D, ILE218A, ILE218D, ILE25A, ILE25D, ILE47A, ILE47D, LEU197A, LEU197D, LEU205A, LEU205D, LEU206A, LEU206D, LEU209A, LEU209D, LEU21A, LEU21D, LEU59A, LEU59D, LEU64A, LEU64D, LEU70A, LEU70D, LEU72A, LEU72D, LEU73A, LEU73D, LEU77A, LEU77D, LYS213A, LYS213D, LYS49A, LYS49D, LYS54A, LYS54D, LYS62A, LYS62D, LYS71A, LYS71D, MET196A, MET196D, MET203A, MET203D, MET215A, MET215D, MET48A, MET48D, MET66A, MET66D, PHE181A, PHE181D, PHE198A, PHE198D, PRO184D, PRO217A, PRO217D, PRO55A, PRO55D, PRO56A, PRO56D, PRO60A, PRO60D, SER200A, SER200D, SER51A, SER51D, THR172A, THR172D, THR186A, THR186D, THR194A, THR194D, TRP214A, TRP214D, TYR178A, TYR178D, TYR18A, TYR18D, TYR29A, TYR65A, TYR65D
• A-E: ALA67A, ALA67E, ARG119E, ARG128E, ARG28E, ARG61A, ARG74E, ASN129E, ASN68A, ASN68E, ASP86A, GLN78E, GLY57A, GLY63A, HIS75E, HIS76E, HIS82E, ILE218E, ILE79E, ILE81E, LEU58A, LEU59A, LEU64A, LEU64E, LEU70E, LEU72E, LEU73E, LEU77E, LEU88A, LYS62A, LYS71A, LYS71E, LYS85A, LYS85E, MET123E, MET66A, MET91A, PHE83A, PHE83E, PHE87A, PHE87E, PRO60A, PRO80E, PRO84A, PRO84E, SER127E, SER89A, TRP126E, TRP20E, TYR65A, VAL90A
• B-C: ALA188C, ALA67B, ARG128B, ARG6C, ARG74B, ASN129B, ASN68B, ASP191C, ASP86B, GLN193C, GLY192C, GLY211C, HIS195C, HIS208C, HIS75B, HIS82B, ILE81B, LEU209C, LYS71B, LYS85B, MET196C, PHE83B, PRO3C, PRO80B, PRO84B, SER127B, THR194C, VAL187C, VAL190C
• B-D: ALA207B, ASP191D, GLN193D, GLU212B, GLY192D, GLY211B, HIS195D, HIS208B, LEU210B, LYS213B, MET215B, THR194D, TRP214B, TRP33B, VAL190D
• B-E: ALA174E, ALA175B, ALA175E, ALA180B, ALA180E, ALA188B, ALA188E, ALA207B, ALA207E, ARG177B, ARG177E, ARG202B, ARG202E, ARG61B, ARG61E, ARG74B, ARG74E, ASN53B, ASN53E, ASN68B, ASN68E, ASP201B, ASP201E, ASP50B, ASP50E, ASP69B, ASP69E, CYS176B, CYS176E, GLN193B, GLN193E, GLN78B, GLN78E, GLU173B, GLU173E, GLU204B, GLU204E, GLY179B, GLY179E, GLY182B, GLY182E, GLY199B, GLY199E, GLY216B, GLY216E, GLY46B, GLY46E, GLY52B, GLY52E, GLY63B, GLY63E, HIS195B, HIS195E, HIS208B, HIS208E, HIS75B, HIS75E, HIS76B, HIS76E, ILE185B, ILE185E, ILE218B, ILE218E, ILE25E, ILE47B, ILE47E, LEU197B, LEU197E, LEU205B, LEU205E, LEU206B, LEU206E, LEU209B, LEU209E, LEU21B, LEU21E, LEU59B, LEU59E, LEU64B, LEU64E, LEU70B, LEU70E, LEU72B, LEU72E, LEU73B, LEU73E, LEU77B, LEU77E, LYS213B, LYS213E, LYS49B, LYS49E, LYS54B, LYS54E, LYS62B, LYS62E, LYS71B, LYS71E, MET196B, MET196E, MET203B, MET203E, MET215B, MET215E, MET48B, MET48E, MET66B, MET66E, PHE181B, PHE181E, PHE198B, PHE198E, PRO184E, PRO217B, PRO217E, PRO55B, PRO55E, PRO56B, PRO56E, PRO60B, PRO60E, SER200B, SER200E, SER51B, SER51E, THR172B, THR172E, THR186B, THR186E, THR194B, THR194E, TRP214B, TRP214E, TYR178B, TYR178E, TYR18B, TYR18E, TYR29B, TYR65B, TYR65E, VAL190E
• B-F: ALA67B, ALA67F, ARG119F, ARG128F, ARG28F, ARG61B, ARG74F, ASN129F, ASN68B, ASN68F, ASP86B, GLN78F, GLY57B, GLY63B, HIS75F, HIS76F, HIS82F, ILE218F, ILE79F, ILE81F, LEU58B, LEU59B, LEU64B, LEU64F, LEU70F, LEU72F, LEU73F, LEU77F, LEU88B, LYS144F, LYS62B, LYS71B, LYS71F, LYS85B, LYS85F, MET123F, MET66B, MET91B, PHE83B, PHE83F, PHE87B, PRO60B, PRO80F, PRO84B, PRO84F, SER127F, SER89B, TRP126F, TRP20F, TYR65B, VAL90B
• C-E: ALA207C, ASP191E, GLN193E, GLU212C, GLY192E, GLY211C, HIS195E, HIS208C, LEU210C, LYS213C, MET215C, THR194E, TRP214C, VAL190E
• C-F: ALA175C, ALA175F, ALA180C, ALA180F, ALA188C, ALA188F, ALA207C, ALA207F, ARG177C, ARG177F, ARG202C, ARG202F, ARG61C, ARG61F, ARG74C, ARG74F, ASN53C, ASN53F, ASN68C, ASN68F, ASP201C, ASP201F, ASP50C, ASP50F, ASP69C, ASP69F, CYS176C, CYS176F, GLN193C, GLN193F, GLN78C, GLN78F, GLU173C, GLU173F, GLU204C, GLU204F, GLY179C, GLY179F, GLY182C, GLY182F, GLY199C, GLY199F, GLY216C, GLY216F, GLY46C, GLY46F, GLY52C, GLY52F, GLY63C, GLY63F, HIS195C, HIS195F, HIS208C, HIS208F, HIS75C, HIS75F, HIS76C, HIS76F, ILE185C, ILE185F, ILE218C, ILE218F, ILE25C, ILE25F, ILE47C, ILE47F, LEU197C, LEU197F, LEU205C, LEU205F, LEU206C, LEU206F, LEU209C, LEU209F, LEU21C, LEU21F, LEU59C, LEU59F, LEU64C, LEU64F, LEU70C, LEU70F, LEU72C, LEU72F, LEU73C, LEU73F, LEU77C, LEU77F, LYS213C, LYS213F, LYS49C, LYS49F, LYS54C, LYS54F, LYS62C, LYS62F, LYS71C, LYS71F, MET196C, MET196F, MET203C, MET203F, MET215C, MET215F, MET48C, MET48F, MET66C, MET66F, PHE181C, PHE181F, PHE198C, PHE198F, PRO217C, PRO217F, PRO55C, PRO55F, PRO56C, PRO56F, PRO60C, PRO60F, SER200C, SER200F, SER51C, SER51F, THR172C, THR172F, THR186C, THR186F, THR194C, THR194F, TRP214C, TRP214F, TYR178C, TYR178F, TYR18C, TYR18F, TYR29C, TYR65C, TYR65F
• D-E: ALA174D, ALA175D, ALA221E, ARG119E, ARG128E, ARG177D, ARG28E, ARG40D, ASP50D, CYS176D, CYS27E, GLN167D, GLN78E, GLU120E, GLU170D, GLU173D, GLU24E, GLU9D, GLY179D, GLY52D, HIS189D, ILE218E, ILE32E, ILE79E, LYS116E, LYS144E, LYS169D, LYS49D, MET123E, MET196D, MET215E, PHE11D, PRO219E, PRO220E, PRO80E, SER51D, THR171D, THR194D, TYR178D, VAL187D
• E-F: ALA145F, ALA174E, ALA175E, ALA221F, ARG119F, ARG128F, ARG177E, ARG28F, ARG40E, ASN31F, ASP50E, CYS176E, CYS27F, GLN167E, GLN78F, GLU115F, GLU120F, GLU170E, GLU173E, GLU24F, GLU9E, GLY146F, GLY179E, GLY52E, HIS189E, ILE218F, ILE32F, ILE79F, LYS116F, LYS144F, LYS169E, LYS49E, MET123F, MET196E, MET215F, PHE11E, PRO219F, PRO220F, PRO80F, SER51E, THR171E, THR194E, TYR178E, VAL187E