1V40

first inhibitor complex structure of human hematopoietic prostaglandin d synthase

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 129
  • Norm. En. per Res.: -2.4927
• 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	-12.014	27.1522	-336.699	-321.5608	129	10	4	12316	3	51	34
B-C	-15.0249	26.5903	-322.142	-310.5767	126	13	4	12303	2	51	34
C-D	-21.1906	-6.3933	-60.1639	-87.7478	45	2	0	2104	3	22	12

Interface residues

• A-D: ALA666D, ALA668D, ALA66A, ALA678D, ALA68A, ALA690D, ALA78A, ALA90A, ARG14A, ARG614D, ARG669D, ARG69A, ASN123A, ASN674D, ASN723D, ASN74A, ASP130A, ASP132A, ASP57A, ASP657D, ASP689D, ASP693D, ASP696D, ASP697D, ASP730D, ASP732D, ASP89A, ASP93A, ASP96A, ASP97A, CYS101A, CYS686D, CYS701D, CYS86A, GLN129A, GLN63A, GLN663D, GLN685D, GLN729D, GLN85A, GLU55A, GLU655D, GLU682D, GLU684D, GLU82A, GLU84A, GLY49A, GLY58A, GLY649D, GLY658D, GLY79A, HIS126A, HIS62A, HIS662D, HIS687D, HIS726D, HIS87A, ILE142A, ILE667D, ILE67A, ILE691D, ILE742D, ILE91A, LEU127A, LEU131A, LEU135A, LEU141A, LEU46A, LEU54A, LEU59A, LEU61A, LEU646D, LEU654D, LEU659D, LEU65A, LEU661D, LEU665D, LEU671D, LEU695D, LEU71A, LEU727D, LEU731D, LEU735D, LEU741D, LEU774D, LEU95A, LYS43A, LYS50A, LYS643D, LYS650D, LYS673D, LYS73A, MET128A, MET683D, MET728D, MET83A, PHE48A, PHE648D, PHE698D, PHE98A, PRO47A, PRO602D, PRO647D, SER100A, SER64A, SER664D, SER700D, THR133A, THR60A, THR660D, THR681D, THR694D, THR733D, THR81A, THR94A, TRP148A, TRP748D, TYR134A, TYR4A, TYR604D, TYR670D, TYR70A, TYR734D, VAL56A, VAL656D, VAL688D, VAL692D, VAL88A, VAL92A
• B-C: ALA266B, ALA268B, ALA278B, ALA290B, ALA466C, ALA468C, ALA478C, ALA490C, ARG214B, ARG269B, ARG338B, ARG414C, ARG469C, ASN274B, ASN323B, ASN474C, ASP257B, ASP289B, ASP293B, ASP296B, ASP297B, ASP330B, ASP332B, ASP457C, ASP489C, ASP493C, ASP496C, ASP497C, ASP530C, ASP532C, CYS286B, CYS301B, CYS486C, GLN263B, GLN285B, GLN329B, GLN463C, GLN485C, GLN529C, GLU255B, GLU282B, GLU284B, GLU455C, GLU482C, GLU484C, GLY249B, GLY258B, GLY449C, GLY458C, GLY479C, HIS262B, HIS287B, HIS326B, HIS462C, HIS487C, HIS526C, ILE267B, ILE291B, ILE342B, ILE467C, ILE491C, ILE542C, LEU246B, LEU254B, LEU259B, LEU261B, LEU265B, LEU271B, LEU295B, LEU327B, LEU331B, LEU335B, LEU341B, LEU446C, LEU454C, LEU459C, LEU461C, LEU465C, LEU471C, LEU495C, LEU527C, LEU531C, LEU535C, LEU541C, LYS243B, LYS250B, LYS273B, LYS443C, LYS450C, LYS473C, MET283B, MET328B, MET483C, MET528C, PHE248B, PHE298B, PHE448C, PHE498C, PRO247B, PRO447C, SER264B, SER300B, SER464C, SER500C, THR260B, THR281B, THR294B, THR333B, THR460C, THR481C, THR494C, THR533C, TRP348B, TRP548C, TYR204B, TYR270B, TYR334B, TYR404C, TYR470C, TYR534C, VAL256B, VAL288B, VAL292B, VAL456C, VAL488C, VAL492C
• C-D: ARG412C, ARG593C, ARG594C, ARG793D, ARG794D, ASN410C, ASN517C, ASN603D, ASN789D, ASP626D, ASP631D, ASP638D, ASP657D, GLN509C, GLN596C, GLN628D, GLU513C, GLU630D, GLU635D, GLU655D, GLY658D, HIS632D, ILE591C, ILE627D, LEU599C, LEU606D, LYS564C, LYS579C, LYS592C, LYS598C, LYS605D, LYS792D, PHE516C, PHE563C, PRO565C, PRO595C, PRO602D, PRO795D, THR597C, TRP590C, TRP790D, TYR604D, TYR629D, VAL562C, VAL656D