2CVD

crystal structure analysis of human hematopoietic prostaglandin d synthase complexed with hql-79

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 139
  • Norm. En. per Res.: -2.6031
• 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-D	-21.8929	24.7258	-335.164	-332.3311	143	14	4	12621	2	55	36
B-C	-16.223	-1.9839	-343.625	-361.8319	139	8	4	12554	2	55	37
C-D	-7.7253	-6.7115	-55.8272	-70.2641	44	6	0	2066	2	22	11

Interface residues

• A-D: ALA105A, ALA105D, ALA66A, ALA66D, ALA68A, ALA68D, ALA78A, ALA78D, ALA90A, ALA90D, ARG138A, ARG138D, ARG14A, ARG14D, ARG69A, ARG69D, ASN123A, ASN123D, ASN74A, ASN74D, ASP130A, ASP130D, ASP132A, ASP132D, ASP57A, ASP57D, ASP89A, ASP89D, ASP93A, ASP93D, ASP96A, ASP96D, ASP97A, ASP97D, CYS101A, CYS101D, CYS86A, CYS86D, GLN114D, GLN129A, GLN129D, GLN63A, GLN63D, GLN85A, GLN85D, GLU106A, GLU118D, GLU55A, GLU55D, GLU82A, GLU82D, GLU84A, GLU84D, GLY49A, GLY49D, GLY58D, GLY79A, HIS126A, HIS126D, HIS62A, HIS62D, HIS87A, HIS87D, ILE142A, ILE142D, ILE67A, ILE67D, ILE91A, ILE91D, LEU127A, LEU127D, LEU131A, LEU131D, LEU135A, LEU135D, LEU141A, LEU141D, LEU46A, LEU46D, LEU54A, LEU54D, LEU59A, LEU59D, LEU61A, LEU61D, LEU65A, LEU65D, LEU71A, LEU71D, LEU95A, LEU95D, LYS107A, LYS108A, LYS43A, LYS43D, LYS50A, LYS50D, LYS73A, LYS73D, MET115A, MET115D, MET128A, MET128D, MET83A, MET83D, PHE48A, PHE48D, PHE98A, PHE98D, PRO103D, PRO2A, PRO2D, PRO47A, PRO47D, SER100A, SER100D, SER64A, SER64D, THR133A, THR133D, THR60A, THR60D, THR81A, THR81D, THR94A, THR94D, TRP148A, TRP148D, TYR122D, TYR134A, TYR134D, TYR4A, TYR4D, TYR70A, TYR70D, VAL111A, VAL111D, VAL56A, VAL56D, VAL88A, VAL88D, VAL92A, VAL92D
• B-C: ALA105B, ALA105C, ALA66B, ALA66C, ALA68B, ALA68C, ALA78B, ALA78C, ALA90B, ALA90C, ARG138B, ARG138C, ARG14B, ARG14C, ARG69B, ARG69C, ASN123B, ASN123C, ASN74B, ASN74C, ASP130B, ASP130C, ASP132B, ASP132C, ASP57B, ASP57C, ASP89B, ASP89C, ASP93B, ASP93C, ASP96B, ASP96C, ASP97B, ASP97C, CYS101B, CYS101C, CYS86B, CYS86C, GLN129B, GLN129C, GLN63B, GLN63C, GLN85B, GLN85C, GLU118C, GLU55B, GLU55C, GLU82B, GLU82C, GLU84B, GLU84C, GLY49B, GLY49C, GLY58C, GLY79B, HIS126B, HIS126C, HIS62B, HIS62C, HIS87B, HIS87C, ILE142B, ILE142C, ILE67B, ILE67C, ILE91B, ILE91C, LEU127B, LEU127C, LEU131B, LEU131C, LEU135B, LEU135C, LEU141B, LEU141C, LEU46B, LEU46C, LEU54B, LEU54C, LEU59B, LEU59C, LEU61B, LEU61C, LEU65B, LEU65C, LEU71B, LEU71C, LEU95B, LEU95C, LYS107B, LYS43B, LYS50B, LYS50C, LYS73B, LYS73C, MET115B, MET115C, MET128B, MET128C, MET83B, MET83C, PHE48B, PHE48C, PHE98B, PHE98C, PRO103C, PRO2B, PRO2C, PRO47B, PRO47C, SER100B, SER100C, SER64B, SER64C, THR133B, THR133C, THR60B, THR60C, THR81B, THR81C, THR94B, THR94C, TRP148B, TRP148C, TYR122C, TYR134B, TYR134C, TYR4B, TYR4C, TYR70B, TYR70C, VAL111B, VAL111C, VAL56B, VAL56C, VAL88B, VAL88C, VAL92B, VAL92C
• C-D: ARG12D, ARG193C, ARG193D, ARG194C, ARG194D, ASN10D, ASN117D, ASN189C, ASN189D, ASN3C, ASP26C, ASP31C, ASP57C, GLN109D, GLN196D, GLN28C, GLU113D, GLU30C, GLU55C, GLY58C, HIS32C, ILE191D, ILE27C, LEU199D, LEU54C, LEU6C, LYS179D, LYS192C, LYS192D, LYS198D, LYS5C, PHE163D, PHE22C, PRO165D, PRO195C, PRO195D, PRO2C, THR197D, TRP190C, TRP190D, TYR29C, TYR4C, VAL162D, VAL56C