3OWS

crystal structure of ketosteroid isomerase d40n/c69s/c81s/c97s/m116c- cn from p. putida with bound equilenin

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 102
  • Norm. En. per Res.: -4.449
• 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	20.7248	-71.0709	-50.3461	44	9	0	3180	0	14	12
A-C	-47.4038	-65.5029	-340.892	-453.7987	102	8	12	13010	2	14	6
B-D	-47.2417	-60.7083	-333.024	-440.974	104	7	12	12862	2	14	6

Interface residues

• A-B: ALA27B, ALA54A, ALA54B, ALA55A, ALA55B, ARG50B, ARG58A, ARG58B, ASP24A, ASP24B, GLN52B, GLN59A, GLN59B, GLU26A, GLU26B, GLU51B, GLY23A, GLY23B, GLY60A, GLY60B, GLY62A, GLY62B, GLY63A, GLY63B, GLY64A, GLY64B, ILE25A, ILE25B, ILE28B, LEU61A, LEU61B, LYS65A, LYS65B, PHE56A, PRO96A, TYR57A, TYR57B, VAL22A, VAL22B, VAL29A, VAL29B, VAL66A, VAL66B, VAL91A
• A-C: ALA118A, ALA118C, ALA6A, ALA6C, ALA76A, ALA76C, ALA83A, ALA83C, ARG106A, ARG106C, ARG75A, ARG75C, ARG87A, ARG87C, ASN124A, ASN124C, ASN79A, ASN79C, ASP100A, ASP100C, ASP103A, ASP103C, GLN10A, GLN10C, GLN117A, GLN117C, GLN44A, GLN44C, GLN7A, GLN7C, GLU122A, GLU122C, GLU39A, GLU39C, GLU8A, GLU8C, GLY43A, GLY43C, GLY72A, GLY72C, GLY80A, GLY80C, GLY82A, GLY82C, HIS78A, HIS78C, ILE102A, ILE102C, LEU125A, LEU125C, LEU70A, LEU70C, LEU99A, LEU99C, MET105A, MET105C, MET13A, MET13C, MET84A, MET84C, PHE107A, PHE107C, PHE42A, PHE42C, PHE86A, PHE86C, PRO41A, PRO41C, PRO73A, PRO73C, PRO85A, PRO85C, SER121A, SER121C, SER126A, SER126C, SER69A, SER69C, SER77A, SER77C, SER81A, SER81C, THR5A, THR5C, THR71A, THR71C, TRP120A, TRP120C, TYR119A, TYR119C, VAL101A, VAL101C, VAL104A, VAL104C, VAL123A, VAL123C, VAL74A, VAL74C, VAL88A, VAL88C, VAL9A, VAL9C
• B-D: ALA118B, ALA118D, ALA6B, ALA6D, ALA76B, ALA76D, ALA83B, ALA83D, ARG106B, ARG106D, ARG75B, ARG75D, ARG87B, ARG87D, ASN124B, ASN124D, ASN79B, ASN79D, ASP100B, ASP100D, ASP103B, ASP103D, GLN10B, GLN10D, GLN117B, GLN117D, GLN44B, GLN44D, GLN7B, GLN7D, GLU122B, GLU122D, GLU39B, GLU39D, GLU8B, GLU8D, GLY11B, GLY43B, GLY43D, GLY72B, GLY72D, GLY80B, GLY80D, GLY82B, GLY82D, HIS78B, HIS78D, ILE102B, ILE102D, LEU125B, LEU125D, LEU70B, LEU70D, LEU99B, LEU99D, MET105B, MET105D, MET13B, MET13D, MET84B, MET84D, PHE107B, PHE107D, PHE42B, PHE42D, PHE86B, PHE86D, PRO41B, PRO41D, PRO73B, PRO73D, PRO85B, PRO85D, SER121B, SER121D, SER126B, SER126D, SER69B, SER69D, SER77B, SER77D, SER81B, SER81D, THR115D, THR5B, THR5D, THR71B, THR71D, TRP120B, TRP120D, TYR119B, TYR119D, VAL101B, VAL101D, VAL104B, VAL104D, VAL123B, VAL123D, VAL74B, VAL74D, VAL88B, VAL88D, VAL9B, VAL9D