3OV4

crystal structure of ketosteroid isomerase p39gv40gs42g from pseudomonas testosteroni (tksi) bound to equilenin

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 87
  • Norm. En. per Res.: -3.9462
• Hub Node: A(1)

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	-49.0323	-42.8342	-251.451	-343.3175	87	12	10	9852	5	30	35
B-D	-14.4111	-6.6364	-73.5728	-94.6203	42	4	4	3460	2	16	15
C-D	-41.8751	-38.77	-249.804	-330.4491	85	11	11	9755	3	30	37

Interface residues

• A-B: ALA114A, ALA114B, ALA73A, ALA73B, ALA75A, ALA75B, ALA78A, ALA78B, ALA79A, ALA79B, ALA81A, ALA81B, ALA96A, ALA96B, ARG102A, ARG102B, ARG113A, ARG113B, ARG72A, ARG72B, ASN120A, ASN120B, ASN76A, ASN76B, ASP38A, ASP38B, ASP99A, ASP99B, GLN12A, GLN69A, GLN69B, GLU118A, GLU118B, GLU37A, GLU5A, GLU5B, GLU66A, GLU66B, GLU70A, GLU70B, GLU77A, GLU77B, GLY117A, GLY117B, GLY39B, HIS100A, HIS100B, HIS122A, HIS122B, ILE121A, ILE121B, ILE98A, ILE98B, LEU115A, LEU115B, LEU67A, LEU67B, LYS119A, LYS119B, MET7A, MET7B, PHE101A, PHE101B, PHE116A, PHE116B, PHE80A, PHE80B, PHE82A, PHE82B, PRO4A, PRO4B, PRO97A, PRO97B, THR68A, THR68B, THR83A, THR83B, THR8A, THR8B, VAL71A, VAL71B, VAL74A, VAL74B, VAL94A, VAL94B, VAL95A, VAL95B
• B-D: ALA16B, ALA17B, ALA20B, ALA49B, ALA49D, ALA50D, ALA56B, ALA56D, ARG45D, ARG52B, ARG52D, ASN19B, ASN57B, ASN57D, ASP22B, ASP24B, ASP32B, ASP38D, GLU43D, GLU53B, GLU53D, GLY21B, GLY25B, GLY42D, GLY47D, ILE26B, ILE51D, LEU18B, LEU23B, LEU59B, LEU61B, LYS60B, LYS60D, PHE54D, PRO44D, SER46D, SER58B, THR48B, THR48D, TYR55B, VAL27B, VAL36D
• C-D: ALA114C, ALA114D, ALA73C, ALA73D, ALA75C, ALA75D, ALA78C, ALA78D, ALA79C, ALA79D, ALA81C, ALA81D, ALA96C, ALA96D, ALA9D, ARG102C, ARG113C, ARG113D, ARG72C, ARG72D, ASN120C, ASN120D, ASN76C, ASP38C, ASP38D, ASP99C, ASP99D, GLN69C, GLN69D, GLU118C, GLU118D, GLU37C, GLU37D, GLU43D, GLU5C, GLU5D, GLU66C, GLU70C, GLU70D, GLU77C, GLU77D, GLY117C, GLY117D, HIS100C, HIS100D, HIS122D, HIS6D, ILE121C, ILE121D, ILE98C, ILE98D, LEU115C, LEU115D, LEU67C, LEU67D, LYS119C, LYS119D, MET7C, MET7D, PHE101C, PHE101D, PHE116C, PHE116D, PHE80C, PHE80D, PHE82C, PHE82D, PRO4C, PRO4D, PRO97C, PRO97D, THR3D, THR68C, THR68D, THR83C, THR83D, THR8C, THR8D, VAL71C, VAL71D, VAL74C, VAL74D, VAL94D, VAL95C, VAL95D