3IPT

crystal structure of ketosteroid isomerase y16s/d40n from pseudomonas putida with bound equilenin

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 102
  • Norm. En. per Res.: -4.5368
• 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	-26.2601	-87.2813	-349.213	-462.7543	102	13	12	13110	4	14	6
A-C	-17.4803	-34.3926	-86.9284	-138.8013	54	11	0	3631	4	17	15
A-D	-5.1307	54.3381	-30.7873	18.4201	49	11	0	2360	1	21	18
B-C	-4.0578	37.7345	-35.1514	-1.4746	40	9	0	1929	2	21	14
B-D	0.0	0.0	1.9525	1.9525	6	3	0	40	0	0	0
C-D	-35.2502	-75.3406	-346.033	-456.6238	101	9	12	12973	4	14	6

Interface residues

• A-B: ALA118A, ALA118B, ALA6A, ALA6B, ALA76A, ALA76B, ALA83A, ALA83B, ARG106A, ARG106B, ARG75A, ARG75B, ARG87A, ARG87B, ASN124A, ASN124B, ASN79A, ASN79B, ASP100A, ASP100B, ASP103A, ASP103B, CYS69A, CYS69B, CYS81A, CYS81B, GLN10A, GLN10B, GLN117A, GLN117B, GLN44A, GLN44B, GLN7A, GLN7B, GLU122A, GLU122B, GLU39A, GLU39B, GLU8A, GLU8B, GLY11A, GLY11B, GLY43A, GLY43B, GLY72A, GLY72B, GLY80A, GLY80B, GLY82A, GLY82B, HIS78A, HIS78B, ILE102A, ILE102B, LEU125A, LEU125B, LEU70A, LEU70B, LEU99A, LEU99B, MET105A, MET105B, MET13A, MET13B, MET84A, MET84B, PHE42A, PHE42B, PHE86A, PHE86B, PRO41A, PRO41B, PRO73A, PRO73B, PRO85A, PRO85B, SER121A, SER121B, SER126A, SER126B, SER77A, SER77B, THR5A, THR5B, THR71A, THR71B, TRP120A, TRP120B, TYR119A, TYR119B, VAL101A, VAL101B, VAL104A, VAL104B, VAL123A, VAL123B, VAL74A, VAL74B, VAL88A, VAL88B, VAL9A, VAL9B
• A-C: ALA33A, ALA33C, ALA36A, ALA36C, ARG106A, ARG106C, ASN79A, ASN79C, ASP108A, ASP108C, ASP35A, ASP35C, CYS81A, CYS81C, GLN114A, GLN114C, GLN117A, GLN117C, GLN44A, GLN44C, GLN52A, GLN52C, GLU109A, GLU109C, GLU39A, GLU39C, GLY43A, GLY43C, GLY49A, HIS110A, HIS110C, HIS48A, HIS48C, ILE47A, ILE47C, LEU3A, LEU3C, MET116A, PHE42A, PHE42C, PRO41A, PRO41C, PRO45A, PRO45C, PRO46A, PRO46C, THR115A, THR115C, THR37A, THR37C, TYR119A, TYR119C, VAL104C, VAL38A
• A-D: ALA33A, ALA33D, ALA36A, ALA36D, ALA54A, ALA55A, ARG106D, ARG112A, ARG50A, ASN79D, ASP108D, ASP34A, ASP35A, ASP35D, CYS81D, GLN114A, GLN114D, GLN117D, GLN30A, GLN44D, GLN52A, GLU109A, GLU109D, GLU39D, GLU51A, GLY43D, GLY49A, GLY80D, HIS110A, HIS110D, HIS48A, HIS48D, HIS78D, ILE47A, ILE53A, LEU3D, MET116D, PHE107D, PHE42D, PRO45A, PRO45D, PRO46A, PRO46D, PRO4D, SER77D, THR115D, THR37D, TYR119D, VAL104D
• B-C: ALA33B, ALA33C, ALA36B, ALA36C, ALA54C, ALA55C, ARG106B, ARG50C, ASN79B, ASP108B, ASP34C, ASP35B, ASP35C, CYS81B, GLN114B, GLN114C, GLN117B, GLN44B, GLN52C, GLU109B, GLU39B, GLU51C, GLY43B, GLY49C, GLY80B, HIS110C, HIS48B, HIS48C, ILE47C, ILE53C, LEU3B, PHE107B, PHE42B, PRO45B, PRO45C, PRO46B, PRO46C, THR115B, THR37B, TYR119B
• B-D: ALA98D, ARG87D, GLU89D, SER126D, VAL127D, VAL9B
• C-D: ALA118C, ALA118D, ALA6C, ALA6D, ALA76C, ALA76D, ALA83C, ALA83D, ARG106C, ARG106D, ARG75C, ARG75D, ARG87C, ARG87D, ASN124C, ASN124D, ASN79C, ASN79D, ASP100C, ASP100D, ASP103C, ASP103D, CYS69C, CYS69D, CYS81C, CYS81D, GLN10C, GLN10D, GLN117C, GLN117D, GLN44C, GLN44D, GLN7C, GLN7D, GLU122C, GLU122D, GLU39C, GLU39D, GLU8C, GLU8D, GLY11C, GLY43C, GLY43D, GLY72C, GLY72D, GLY80C, GLY80D, GLY82C, GLY82D, HIS78C, HIS78D, ILE102C, ILE102D, LEU125C, LEU125D, LEU70C, LEU70D, LEU99C, LEU99D, MET105C, MET105D, MET13C, MET13D, MET84C, MET84D, PHE42C, PHE42D, PHE86C, PHE86D, PRO41C, PRO41D, PRO73C, PRO73D, PRO85C, PRO85D, SER121C, SER121D, SER126C, SER126D, SER77C, SER77D, THR5C, THR5D, THR71C, THR71D, TRP120C, TRP120D, TYR119C, TYR119D, VAL101C, VAL101D, VAL104C, VAL104D, VAL123C, VAL123D, VAL74C, VAL74D, VAL88C, VAL88D, VAL9C, VAL9D