3M8C

crystal structure of ketosteroid isomerase d99n from pseudomonas testosteroni (tksi) with equilenin bound

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 98
  • Norm. En. per Res.: -5.1443
• 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	-82.3619	-107.3672	-317.636	-507.3651	99	13	14	12284	12	24	29
B-D	-21.1561	-30.1811	-134.428	-185.7653	75	6	3	5751	2	12	15
C-D	-68.5721	-115.0487	-320.519	-504.1398	98	12	15	12041	13	24	30

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, ASN99A, ASN99B, ASP38A, ASP38B, GLN12B, GLN69A, GLN69B, GLU118A, GLU118B, GLU37A, GLU37B, GLU5A, GLU5B, GLU66B, GLU70A, GLU70B, GLU77A, GLU77B, GLY117A, GLY117B, GLY41A, GLY41B, HIS100A, HIS100B, HIS122A, HIS122B, HIS6A, ILE121A, ILE121B, ILE98A, ILE98B, LEU115A, LEU115B, LEU67A, LEU67B, LYS119A, LYS119B, MET1A, MET1B, MET7A, MET7B, PHE101A, PHE101B, PHE103A, PHE103B, PHE116A, PHE116B, PHE80A, PHE80B, PHE82A, PHE82B, PRO39A, PRO39B, PRO4A, PRO4B, PRO97A, PRO97B, SER42A, SER42B, THR3A, THR68A, THR68B, THR83A, THR83B, THR8A, THR8B, VAL40A, VAL40B, VAL71A, VAL71B, VAL74A, VAL74B, VAL94A, VAL95A, VAL95B
• B-D: ALA114B, ALA114D, ALA123B, ALA56B, ALA56D, ALA64B, ARG45B, ARG45D, ARG91B, ARG91D, ASN57B, ASN57D, ASP38B, ASP38D, GLN89B, GLN89D, GLU118B, GLU118D, GLU53B, GLU53D, GLU87B, GLU87D, GLY117B, GLY117D, GLY124B, GLY90B, GLY90D, HIS122B, HIS122D, ILE121B, ILE121D, LEU18B, LEU18D, LEU59B, LEU59D, LEU61B, LEU61D, LEU63B, LEU63D, LYS119D, LYS60B, LYS60D, LYS92D, MET112B, MET112D, PHE116B, PHE116D, PHE54B, PHE54D, PHE86B, PHE86D, PRO39B, PRO39D, PRO62B, PRO62D, SER42B, SER42D, SER58B, SER58D, SER85B, SER85D, THR93B, THR93D, TYR14D, TYR55B, TYR55D, TYR88B, TYR88D, VAL36B, VAL36D, VAL84B, VAL84D, VAL94B, VAL95B, VAL95D
• C-D: ALA114C, ALA114D, ALA73C, ALA73D, ALA75C, ALA75D, ALA78C, ALA78D, ALA79C, ALA79D, ALA81C, ALA81D, ALA96C, ALA96D, ARG102C, ARG102D, ARG113C, ARG113D, ARG72C, ARG72D, ASN120C, ASN120D, ASN76C, ASN76D, ASN99C, ASN99D, ASP38C, ASP38D, GLN12C, GLN69C, GLN69D, GLU118C, GLU118D, GLU37C, GLU37D, GLU5C, GLU5D, GLU66C, GLU66D, GLU70C, GLU70D, GLU77C, GLU77D, GLY117C, GLY117D, GLY41C, GLY41D, HIS100C, HIS100D, HIS122C, HIS122D, ILE121C, ILE121D, ILE98C, ILE98D, LEU115C, LEU115D, LEU67C, LEU67D, LYS119C, LYS119D, MET1C, MET1D, MET7C, MET7D, PHE101C, PHE101D, PHE103C, PHE116C, PHE116D, PHE80C, PHE80D, PHE82C, PHE82D, PRO39C, PRO39D, PRO4C, PRO4D, PRO97C, PRO97D, SER42C, SER42D, THR68C, THR68D, THR83C, THR83D, THR8C, THR8D, VAL40C, VAL40D, VAL71C, VAL71D, VAL74C, VAL74D, VAL94C, VAL94D, VAL95C, VAL95D