3NJ4

fluoro-neplanocin a in human s-adenosylhomocysteine hydrolase

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 251
  • Norm. En. per Res.: -4.4157
• 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	-129.3163	-72.781	-857.941	-1060.0383	249	47	30	34322	8	89	67
A-C	-112.264	-18.8777	-421.084	-552.2257	183	30	5	18376	8	79	84
A-D	-5.4301	-2.7342	-119.714	-127.8783	56	3	0	4046	2	15	12
B-C	-6.0385	-4.5353	-116.619	-127.1928	56	2	0	3872	2	15	12
B-D	-100.9165	-33.5318	-420.149	-554.5972	183	33	2	18377	8	80	86
C-D	-149.5524	-104.7971	-853.993	-1108.3425	251	44	30	34342	15	90	66

Interface residues

• A-B: ALA219A, ALA249A, ALA249B, ALA252A, ALA252B, ALA253A, ALA253B, ALA265A, ALA265B, ALA393A, ALA393B, ALA395A, ALA395B, ALA397A, ALA397B, ALA414A, ALA414B, ARG196A, ARG196B, ARG233A, ARG233B, ARG285A, ARG285B, ARG431A, ARG431B, ASN179A, ASN179B, ASN181A, ASN181B, ASN248A, ASN248B, ASN360A, ASN360B, ASN403A, ASN403B, ASP182A, ASP182B, ASP190A, ASP190B, ASP223A, ASP223B, ASP245A, ASP245B, ASP263A, ASP263B, ASP280A, ASP280B, ASP307A, ASP391A, ASP391B, ASP422A, ASP422B, ASP428A, ASP428B, CYS278A, CYS278B, CYS421A, CYS421B, GLN230A, GLN230B, GLN251A, GLN251B, GLN413A, GLN413B, GLN415A, GLN415B, GLU197A, GLU197B, GLU243A, GLU243B, GLU255A, GLU255B, GLU258A, GLU258B, GLU264A, GLU264B, GLU305A, GLU305B, GLU392A, GLU392B, GLU396A, GLU396B, GLU411A, GLU411B, GLY194A, GLY194B, GLY220A, GLY220B, GLY222A, GLY222B, GLY225A, GLY225B, GLY256A, GLY256B, GLY277A, GLY277B, GLY400A, GLY400B, GLY418A, GLY418B, GLY423A, GLY423B, HIS162A, HIS162B, HIS286A, HIS286B, HIS301B, HIS398A, HIS398B, HIS429A, HIS429B, ILE241A, ILE241B, ILE244A, ILE244B, ILE247A, ILE247B, ILE279A, ILE279B, ILE281A, ILE281B, ILE282A, LEU192A, LEU192B, LEU250A, LEU250B, LEU283A, LEU283B, LEU386A, LEU386B, LEU390A, LEU390B, LEU399A, LEU399B, LEU402A, LEU402B, LEU406A, LEU406B, LEU409A, LEU409B, LEU417A, LEU417B, LYS166A, LYS166B, LYS186A, LYS186B, LYS188A, LYS188B, LYS226A, LYS226B, LYS388A, LYS388B, LYS389A, LYS389B, LYS401B, LYS405A, LYS405B, LYS408A, LYS408B, LYS412A, LYS412B, LYS426A, LYS426B, MET254A, MET254B, MET262A, MET262B, MET358A, MET358B, MET419A, MET419B, PHE189A, PHE189B, PHE302A, PHE302B, PHE356A, PHE356B, PHE385A, PHE385B, PHE425A, PHE425B, PRO246A, PRO246B, PRO354A, PRO354B, PRO387A, PRO387B, PRO424A, PRO424B, PRO427A, PRO427B, SER183A, SER183B, SER187A, SER187B, SER359A, SER359B, SER420A, SER420B, THR158A, THR158B, THR159A, THR159B, THR185A, THR185B, THR242A, THR242B, THR260A, THR260B, THR261A, THR261B, THR276A, THR276B, THR407A, THR407B, THR410A, THR410B, TYR165A, TYR165B, TYR193A, TYR193B, TYR221A, TYR221B, TYR257A, TYR257B, TYR416A, TYR416B, TYR430A, TYR430B, TYR432A, TYR432B, VAL161A, VAL161B, VAL184A, VAL184B, VAL224A, VAL224B, VAL259A, VAL259B, VAL304A, VAL304B, VAL357A, VAL357B, VAL383A, VAL383B, VAL394A, VAL394B, VAL404A, VAL404B
• A-C: ALA16A, ALA16C, ALA206A, ALA206C, ALA212A, ALA212C, ALA21A, ALA21C, ALA231A, ALA231C, ALA237A, ALA237C, ALA25A, ALA25C, ALA294A, ALA294C, ALA350A, ALA350C, ARG196A, ARG196C, ARG19A, ARG19C, ARG205A, ARG205C, ARG233A, ARG233C, ARG238A, ARG238C, ARG327A, ARG327C, ARG329A, ARG329C, ARG334A, ARG334C, ARG335A, ARG335C, ASN270A, ASN270C, ASN27A, ASN27C, ASN320A, ASN320C, ASN403A, ASN403C, ASP190A, ASP190C, ASP201A, ASP201C, ASP208A, ASP208C, ASP23A, ASP23C, ASP292A, ASP292C, ASP293A, ASP293C, ASP326A, ASP326C, CYS195A, CYS195C, CYS228C, CYS349C, GLN230A, GLN230C, GLN267A, GLN267C, GLN85A, GLN85C, GLU197A, GLU197C, GLU268A, GLU268C, GLU26A, GLU26C, GLU28A, GLU28C, GLU59A, GLU59C, GLY18A, GLY18C, GLY194A, GLY194C, GLY202A, GLY202C, GLY213A, GLY213C, GLY227A, GLY227C, GLY234A, GLY234C, GLY236A, GLY236C, GLY352A, GLY352C, GLY400A, GLY400C, HIS353A, HIS353C, HIS87A, HIS87C, ILE200A, ILE200C, ILE203A, ILE203C, ILE211A, ILE211C, ILE24A, ILE24C, ILE271C, ILE295A, ILE295C, ILE321A, ILE321C, ILE337A, ILE337C, LEU192A, LEU192C, LEU199A, LEU199C, LEU22A, LEU22C, LEU232A, LEU232C, LEU339C, LEU402A, LEU402C, LYS204A, LYS204C, LYS20A, LYS20C, LYS214A, LYS214C, LYS291A, LYS291C, LYS322A, LYS322C, LYS401A, LYS401C, LYS405A, LYS405C, MET210A, MET210C, MET351A, MET351C, MET358A, MET358C, PHE189A, PHE189C, PHE235A, PHE235C, PHE356A, PHE356C, PRO30A, PRO30C, PRO323A, PRO323C, PRO354A, PRO354C, SER198A, SER198C, SER355A, SER355C, SER359C, THR207A, THR207C, TRP17A, TRP17C, TYR193A, TYR193C, VAL209A, VAL209C, VAL215A, VAL215C, VAL319A, VAL319C, VAL325A, VAL325C, VAL357A, VAL357C, VAL404A, VAL404C, VAL58A, VAL58C
• A-D: ALA212A, ALA212D, ALA216A, ALA237A, ALA237D, ALA252A, ALA252D, ALA253A, ALA253D, ARG233A, ARG233D, ARG238A, ARG238D, GLN251A, GLN251D, GLU255A, GLU255D, GLU258A, GLU258D, GLU268A, GLU268D, GLY213A, GLY213D, GLY234A, GLY234D, GLY236A, GLY236D, GLY256A, GLY256D, ILE211A, ILE211D, ILE240A, ILE240D, ILE241A, LEU232A, LEU232D, LEU250A, LEU250D, LYS214A, LYS214D, MET210A, MET210D, MET254A, MET254D, PHE235A, PHE235D, THR260A, THR260D, TYR257A, TYR257D, VAL215A, VAL215D, VAL239A, VAL239D, VAL259A, VAL259D
• B-C: ALA212B, ALA212C, ALA237B, ALA237C, ALA252B, ALA252C, ALA253B, ALA253C, ARG233B, ARG233C, ARG238B, ARG238C, GLN251B, GLN251C, GLU255B, GLU255C, GLU258B, GLU258C, GLU268B, GLU268C, GLY213B, GLY213C, GLY234B, GLY234C, GLY236B, GLY236C, GLY256B, GLY256C, ILE211B, ILE211C, ILE240B, ILE240C, ILE241B, ILE241C, LEU232B, LEU232C, LEU250B, LEU250C, LYS214B, LYS214C, MET210B, MET210C, MET254B, MET254C, PHE235B, PHE235C, THR260B, THR260C, TYR257B, TYR257C, VAL215B, VAL215C, VAL239B, VAL239C, VAL259B, VAL259C
• B-D: ALA16B, ALA16D, ALA206B, ALA206D, ALA212B, ALA212D, ALA21B, ALA21D, ALA231B, ALA231D, ALA237B, ALA237D, ALA25B, ALA25D, ALA294B, ALA294D, ALA350B, ALA350D, ARG196B, ARG196D, ARG19B, ARG19D, ARG205B, ARG205D, ARG233B, ARG233D, ARG238B, ARG238D, ARG327B, ARG327D, ARG329B, ARG329D, ARG334B, ARG334D, ARG335B, ARG335D, ASN270B, ASN270D, ASN27B, ASN27D, ASN320B, ASN320D, ASN403B, ASN403D, ASP190B, ASP190D, ASP201B, ASP201D, ASP208B, ASP208D, ASP23B, ASP23D, ASP292B, ASP292D, ASP293B, ASP293D, ASP326B, ASP326D, CYS195B, CYS195D, CYS228B, CYS228D, CYS349B, CYS349D, GLN230B, GLN230D, GLN267B, GLN267D, GLN85B, GLN85D, GLU197B, GLU197D, GLU268B, GLU268D, GLU26B, GLU26D, GLU28B, GLU28D, GLU59B, GLU59D, GLY18D, GLY194B, GLY194D, GLY202D, GLY213B, GLY213D, GLY227B, GLY227D, GLY234B, GLY234D, GLY236B, GLY236D, GLY352B, GLY352D, GLY400B, GLY400D, HIS353B, HIS353D, HIS87B, HIS87D, ILE200B, ILE200D, ILE203B, ILE203D, ILE211B, ILE211D, ILE24B, ILE24D, ILE271B, ILE271D, ILE295B, ILE295D, ILE321B, ILE321D, ILE337B, ILE337D, LEU192B, LEU192D, LEU199B, LEU199D, LEU22B, LEU22D, LEU232B, LEU232D, LEU339B, LEU339D, LEU402B, LEU402D, LYS204B, LYS204D, LYS20B, LYS20D, LYS214B, LYS214D, LYS291B, LYS291D, LYS322B, LYS322D, LYS401B, LYS401D, LYS405B, MET210B, MET210D, MET351B, MET351D, MET358B, MET358D, PHE189B, PHE189D, PHE235B, PHE235D, PHE356B, PHE356D, PRO30B, PRO323B, PRO323D, PRO354B, PRO354D, SER198B, SER198D, SER355B, SER355D, SER359B, THR207B, THR207D, TRP17B, TRP17D, TYR193B, TYR193D, VAL209B, VAL209D, VAL215B, VAL215D, VAL319B, VAL319D, VAL325B, VAL325D, VAL357B, VAL357D, VAL404B, VAL404D, VAL58B, VAL58D
• C-D: ALA219C, ALA219D, ALA249C, ALA249D, ALA252C, ALA252D, ALA253C, ALA253D, ALA265D, ALA393C, ALA393D, ALA395C, ALA395D, ALA397C, ALA397D, ALA414C, ALA414D, ARG196C, ARG196D, ARG233C, ARG233D, ARG285C, ARG285D, ARG431C, ARG431D, ASN179C, ASN179D, ASN181C, ASN181D, ASN191C, ASN191D, ASN248C, ASN248D, ASN360C, ASN360D, ASN403C, ASN403D, ASP182C, ASP182D, ASP190C, ASP190D, ASP223C, ASP223D, ASP245C, ASP245D, ASP263C, ASP263D, ASP280C, ASP280D, ASP303C, ASP391C, ASP391D, ASP422C, ASP422D, ASP428C, ASP428D, CYS278C, CYS278D, CYS421C, CYS421D, GLN230C, GLN230D, GLN251C, GLN251D, GLN413C, GLN413D, GLN415C, GLN415D, GLU197C, GLU197D, GLU243C, GLU243D, GLU255C, GLU255D, GLU258C, GLU258D, GLU264C, GLU264D, GLU268D, GLU305C, GLU305D, GLU392C, GLU392D, GLU396C, GLU396D, GLU411C, GLU411D, GLY194C, GLY194D, GLY220C, GLY220D, GLY222C, GLY222D, GLY225C, GLY225D, GLY256C, GLY256D, GLY277C, GLY277D, GLY400C, GLY400D, GLY418C, GLY418D, GLY423C, GLY423D, HIS162C, HIS162D, HIS286C, HIS286D, HIS301C, HIS398C, HIS398D, HIS429C, HIS429D, ILE241C, ILE241D, ILE244C, ILE244D, ILE247C, ILE247D, ILE279C, ILE279D, ILE281C, ILE281D, ILE282D, LEU192C, LEU192D, LEU250C, LEU250D, LEU283C, LEU283D, LEU386C, LEU386D, LEU390C, LEU390D, LEU399C, LEU399D, LEU402C, LEU402D, LEU406C, LEU406D, LEU409C, LEU409D, LEU417C, LEU417D, LYS166C, LYS166D, LYS186C, LYS186D, LYS188C, LYS188D, LYS226C, LYS226D, LYS388C, LYS388D, LYS389C, LYS389D, LYS401C, LYS401D, LYS405C, LYS405D, LYS408C, LYS408D, LYS412C, LYS412D, LYS426C, LYS426D, MET254C, MET254D, MET262C, MET262D, MET419C, MET419D, PHE189C, PHE189D, PHE302C, PHE302D, PHE356C, PHE356D, PHE385C, PHE385D, PHE425C, PHE425D, PRO246C, PRO246D, PRO354C, PRO354D, PRO387C, PRO387D, PRO424C, PRO424D, PRO427C, PRO427D, SER183C, SER183D, SER187C, SER187D, SER359C, SER359D, SER420C, SER420D, THR158C, THR158D, THR159C, THR159D, THR185C, THR185D, THR242C, THR242D, THR260C, THR260D, THR261C, THR261D, THR276C, THR276D, THR407C, THR407D, THR410C, THR410D, TYR165C, TYR165D, TYR193C, TYR193D, TYR221C, TYR221D, TYR257C, TYR257D, TYR416C, TYR416D, TYR430C, TYR430D, TYR432C, TYR432D, VAL161C, VAL161D, VAL184C, VAL184D, VAL224C, VAL224D, VAL259C, VAL259D, VAL304C, VAL304D, VAL357C, VAL357D, VAL383C, VAL383D, VAL394C, VAL394D, VAL404C, VAL404D