3OWY

crystal structure of ketosteroid isomerase d40n/c69s/c81s/c97s/m105c- cn from p. putida with bound equilenin

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 96
  • Norm. En. per Res.: -4.4298
• 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	0.0	46.4214	-29.0283	17.3931	21	3	0	1170	0	7	4
A-C	0.0	-14.301	-54.1365	-68.4375	28	1	0	2125	2	1	4
A-D	-20.3257	-59.2168	-322.939	-402.4815	96	9	12	12711	2	14	6
B-C	-31.7209	-58.5579	-334.981	-425.2598	96	14	13	13013	2	14	6
C-D	0.0	-11.5631	-26.7185	-38.2816	24	1	0	1226	0	3	1
C-E	-18.1043	28.309	-69.7449	-59.5401	48	10	0	3384	0	11	11
C-F	-12.094	41.998	-76.6341	-46.7301	57	21	0	3659	2	32	29
D-E	0.0	14.51	-40.1984	-25.6884	35	0	0	1798	4	22	27
E-F	0.0	46.8745	-34.8048	12.0697	21	2	0	1167	0	7	4
E-G	0.0	-13.6478	-53.3974	-67.0452	29	2	0	2114	2	1	4
E-H	-11.461	-60.0635	-316.659	-388.1836	98	8	11	12541	2	14	6
F-G	-11.9028	-55.1218	-340.894	-407.9186	99	9	13	12938	2	14	6
G-H	0.0	-10.0698	-22.8227	-32.8925	23	1	0	1128	0	3	1

Interface residues

• A-B: ALA54A, ALA55A, ALA6B, ARG50A, ASN2B, GLN52A, GLN7B, GLU51A, GLU8B, GLY49A, HIS48A, HIS78B, ILE47A, ILE53A, LEU3B, PHE56A, PRO46A, PRO4B, SER77B, THR5B, VAL9B
• A-C: ALA98C, ARG128C, ASN124C, ASN93C, GLN117A, GLN44A, GLN52A, GLN95C, GLU122A, GLU122C, GLU129C, GLU39A, GLY43A, HIS48A, ILE47A, LEU125C, LEU99C, PHE42A, PRO41A, PRO45A, PRO46A, SER121C, SER126C, SER97C, THR37A, TRP92C, VAL123C, VAL127C
• A-D: ALA118A, ALA118D, ALA6A, ALA6D, ALA76A, ALA76D, ALA83A, ALA83D, ARG106A, ARG106D, ARG75A, ARG75D, ARG87A, ARG87D, ASN124A, ASN124D, ASN79A, ASN79D, ASP100A, ASP100D, ASP103A, ASP103D, GLN10A, GLN10D, GLN117A, GLN117D, GLN44A, GLN44D, GLN7A, GLN7D, GLU122A, GLU122D, GLU8A, GLU8D, GLY43A, GLY43D, GLY72A, GLY72D, GLY80A, GLY80D, GLY82A, GLY82D, HIS78A, HIS78D, ILE102A, ILE102D, LEU125A, LEU125D, LEU70A, LEU70D, LEU99A, LEU99D, MET13A, MET13D, MET84A, MET84D, PHE107A, PHE42A, PHE42D, PHE86A, PHE86D, PRO41A, PRO41D, PRO73A, PRO73D, PRO85A, PRO85D, SER121A, SER121D, SER126D, SER69D, SER77A, SER77D, SER81A, SER81D, THR115A, THR5A, THR5D, THR71A, THR71D, TRP120A, TRP120D, TYR119A, TYR119D, VAL101A, VAL101D, VAL104A, VAL104D, VAL123A, VAL123D, VAL74A, VAL74D, VAL88A, VAL88D, VAL9A, VAL9D
• B-C: ALA118B, ALA118C, ALA6B, ALA6C, ALA76B, ALA76C, ALA83B, ALA83C, ARG106B, ARG106C, ARG75B, ARG75C, ARG87B, ARG87C, ASN124B, ASN124C, ASN79B, ASN79C, ASP100B, ASP100C, ASP103B, ASP103C, GLN10B, GLN10C, GLN117B, GLN117C, GLN44B, GLN44C, GLN7B, GLN7C, GLU122B, GLU122C, GLU39B, GLU8B, GLU8C, GLY43B, GLY43C, GLY72B, GLY72C, GLY80B, GLY80C, GLY82B, GLY82C, HIS78B, HIS78C, ILE102B, ILE102C, LEU125B, LEU125C, LEU70B, LEU70C, LEU99B, LEU99C, MET13B, MET13C, MET84B, MET84C, PHE107C, PHE42B, PHE42C, PHE86B, PHE86C, PRO41B, PRO41C, PRO73B, PRO73C, PRO85B, PRO85C, SER121B, SER121C, SER126B, SER126C, SER77B, SER77C, SER81B, SER81C, THR5B, THR5C, THR71B, THR71C, TRP120B, TRP120C, TYR119B, TYR119C, VAL101B, VAL101C, VAL104B, VAL104C, VAL123B, VAL123C, VAL74B, VAL74C, VAL88B, VAL88C, VAL9B, VAL9C
• C-D: ALA6D, ARG106D, ARG128C, ASN2D, ASN79D, ASN93C, ASP108D, GLN95C, GLU109D, GLU129C, GLY80D, GLY94C, HIS78D, LEU3D, PHE107D, PRO130C, PRO4D, PRO96C, SER77D, SER81D, THR5D, TRP92C, VAL127C, VAL91C
• C-E: ALA27E, ALA54C, ALA54E, ALA55C, ALA55E, ARG50E, ARG58C, ARG58E, ARG67C, ASP24C, ASP24E, GLN30E, GLN52E, GLN59C, GLN59E, GLU26C, GLU26E, GLU51E, GLY23C, GLY23E, GLY60C, GLY60E, GLY62C, GLY62E, GLY63C, GLY63E, GLY64C, GLY64E, GLY94C, ILE25C, ILE25E, ILE28C, ILE28E, LEU19E, LEU61C, LEU61E, LYS65C, LYS65E, PRO96C, TYR57C, TYR57E, VAL22C, VAL22E, VAL29C, VAL29E, VAL66C, VAL66E, VAL91C
• C-F: ALA27C, ALA27F, ALA33C, ALA33F, ALA54F, ARG112C, ARG112F, ARG15C, ARG15F, ARG50C, ARG50F, ARG58F, ASN2C, ASN2F, ASP108C, ASP108F, ASP24C, ASP24F, ASP34C, ASP34F, ASP35C, GLN30C, GLN30F, GLN7F, GLU109C, GLU109F, GLU18F, GLU26C, GLU26F, GLU51C, GLU8C, GLU8F, GLY111C, GLY111F, GLY11C, GLY11F, HIS110C, HIS110F, ILE113F, ILE25F, ILE28F, LEU12C, LEU12F, LEU19C, LEU19F, LEU3C, MET31C, MET31F, PHE107F, PRO4C, PRO4F, THR5C, THR5F, TYR32C, TYR32F, VAL29C, VAL29F
• D-E: ALA33D, ALA36D, ALA68E, ARG112D, ARG128E, ARG50D, ARG67E, ASN2D, ASP108D, ASP21E, ASP34D, ASP35D, GLN114D, GLN30D, GLU109D, GLU18E, GLU51D, GLU89E, GLY111D, GLY23E, GLY49D, HIS110D, HIS48D, ILE113D, ILE17E, LEU19E, LEU3D, LEU70E, LYS65E, MET90E, PRO96E, SER69E, VAL22E, VAL66E, VAL91E
• E-F: ALA54E, ALA55E, ALA6F, ARG50E, ASN2F, GLN52E, GLN7F, GLU51E, GLU8F, GLY49E, HIS48E, HIS78F, ILE47E, ILE53E, LEU3F, PHE56E, PRO46E, PRO4F, SER77F, THR5F, VAL9F
• E-G: ALA98G, ASN124G, ASN93G, GLN117E, GLN44E, GLN52E, GLN95G, GLU122E, GLU122G, GLU129G, GLU39E, GLY43E, GLY94G, HIS48E, ILE47E, LEU125G, LEU99G, PHE42E, PRO41E, PRO45E, PRO46E, SER121E, SER121G, SER126G, SER97G, THR37E, TRP92G, VAL123G, VAL127G
• E-H: ALA118E, ALA118H, ALA6E, ALA6H, ALA76E, ALA76H, ALA83E, ALA83H, ARG106E, ARG106H, ARG75E, ARG75H, ARG87E, ARG87H, ASN124E, ASN124H, ASN79E, ASN79H, ASP100E, ASP100H, ASP103E, ASP103H, GLN10E, GLN10H, GLN117E, GLN117H, GLN44E, GLN44H, GLN7E, GLN7H, GLU122E, GLU122H, GLU39H, GLU8E, GLU8H, GLY11E, GLY43E, GLY43H, GLY72E, GLY72H, GLY80E, GLY80H, GLY82E, GLY82H, HIS78E, HIS78H, ILE102E, ILE102H, LEU125E, LEU125H, LEU70E, LEU70H, LEU99E, LEU99H, MET13E, MET13H, MET84E, MET84H, PHE107E, PHE42E, PHE42H, PHE86E, PHE86H, PRO41E, PRO41H, PRO73E, PRO73H, PRO85E, PRO85H, SER121E, SER121H, SER126E, SER126H, SER77E, SER77H, SER81E, SER81H, THR115H, THR5E, THR5H, THR71E, THR71H, TRP120E, TRP120H, TYR119E, TYR119H, VAL101E, VAL101H, VAL104E, VAL104H, VAL123E, VAL123H, VAL74E, VAL74H, VAL88E, VAL88H, VAL9E, VAL9H
• F-G: ALA118F, ALA118G, ALA6F, ALA6G, ALA76F, ALA76G, ALA83F, ALA83G, ARG106F, ARG106G, ARG75F, ARG75G, ARG87F, ARG87G, ASN124F, ASN124G, ASN79F, ASN79G, ASP100F, ASP100G, ASP103F, ASP103G, GLN10F, GLN10G, GLN117F, GLN117G, GLN44F, GLN44G, GLN7F, GLN7G, GLU122F, GLU122G, GLU39F, GLU39G, GLU8F, GLU8G, GLY11G, GLY43F, GLY43G, GLY72F, GLY72G, GLY80F, GLY80G, GLY82F, GLY82G, HIS78F, HIS78G, ILE102F, ILE102G, LEU125F, LEU125G, LEU70F, LEU70G, LEU99F, LEU99G, MET13F, MET13G, MET84F, MET84G, PHE107F, PHE107G, PHE42F, PHE42G, PHE86F, PHE86G, PRO41F, PRO41G, PRO73F, PRO73G, PRO85F, PRO85G, SER121F, SER121G, SER126F, SER126G, SER77F, SER77G, SER81F, SER81G, THR5F, THR5G, THR71F, THR71G, TRP120F, TRP120G, TYR119F, TYR119G, VAL101F, VAL101G, VAL104F, VAL104G, VAL123F, VAL123G, VAL74F, VAL74G, VAL88F, VAL88G, VAL9F, VAL9G
• G-H: ALA6H, ARG106H, ARG128G, ASN2H, ASN79H, ASN93G, ASP108H, GLN95G, GLU109H, GLU129G, GLY80H, GLY94G, HIS78H, LEU3H, PHE107H, PRO130G, PRO96G, SER77H, SER81H, THR5H, TRP92G, VAL127G, VAL91G