2FHY

structure of human liver fpbase complexed with a novel benzoxazole as allosteric inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 222
  • Norm. En. per Res.: -3.5667
• 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-D	-127.3198	37.3624	-701.841	-791.7984	222	44	26	28204	2	48	29
A-H	-14.3876	0.0	-96.7723	-111.1599	68	2	11	4158	0	2	7
A-L	-50.8119	-85.5121	-266.49	-402.814	125	26	4	11399	6	30	29
D-H	-55.5913	-85.1624	-276.742	-417.4957	124	27	4	11437	6	29	29
D-L	-18.6471	0.0	-102.228	-120.8751	69	6	11	4380	0	2	7
H-L	-121.073	28.0718	-681.984	-774.9852	220	36	26	27622	2	48	29

Interface residues

• A-D: ALA170A, ALA170D, ALA189A, ALA189D, ALA216A, ALA216D, ALA238A, ALA238D, ALA242A, ALA242D, ALA250A, ALA250D, ALA47A, ALA47D, ALA51A, ALA51D, ALA54A, ALA54D, ALA60A, ALA60D, ARG15A, ARG15D, ARG243A, ARG243D, ARG254A, ARG254D, ARG49A, ARG49D, ASN11A, ASN11D, ASN125A, ASN125D, ASN212A, ASN212D, ASN236A, ASN236D, ASP127A, ASP127D, ASP187A, ASP187D, ASP197A, ASP197D, ASP218A, ASP218D, ASP235A, ASP235D, ASP251A, ASP251D, ASP9A, ASP9D, CYS128A, CYS128D, CYS183A, CYS183D, GLN228A, GLN228D, GLU192A, GLU192D, GLU213A, GLU213D, GLY122A, GLY122D, GLY133A, GLY133D, GLY168A, GLY168D, GLY191A, GLY191D, GLY214A, GLY214D, GLY241A, GLY241D, GLY246A, GLY246D, GLY259A, GLY259D, GLY52A, GLY52D, GLY58A, GLY58D, GLY61A, GLY61D, HIS253A, HIS253D, HIS55A, HIS55D, ILE126A, ILE126D, ILE190A, ILE190D, ILE194A, ILE194D, ILE208A, ILE208D, ILE227A, ILE227D, ILE53A, ILE53D, ILE59A, ILE59D, LEU120A, LEU120D, LEU129A, LEU129D, LEU166A, LEU166D, LEU173A, LEU173D, LEU186A, LEU186D, LEU195A, LEU195D, LEU211A, LEU211D, LEU256A, LEU256D, LEU56A, LEU56D, LEU73A, LEU73D, LYS198A, LYS198D, LYS207A, LYS207D, LYS217A, LYS217D, LYS230A, LYS230D, LYS231A, LYS231D, LYS268A, LYS268D, LYS269A, LYS269D, LYS274A, LYS274D, LYS50A, LYS50D, MET172A, MET172D, MET185A, MET185D, PHE184A, PHE184D, PHE193A, PHE193D, PHE219A, PHE219D, PHE232A, PHE232D, PRO188A, PRO188D, PRO233A, PRO233D, PRO234A, PRO234D, PRO239A, PRO239D, SER123A, SER123D, SER124A, SER124D, SER131A, SER131D, SER169A, SER169D, SER210A, SER210D, SER237A, SER237D, SER247A, SER247D, SER45A, SER45D, SER46A, SER46D, THR12A, THR12D, THR171A, THR171D, THR224A, THR224D, THR255A, THR255D, TYR164A, TYR164D, TYR167A, TYR167D, TYR209A, TYR209D, TYR215A, TYR215D, TYR240A, TYR240D, TYR244A, TYR244D, TYR258A, TYR258D, TYR264A, TYR264D, TYR57A, TYR57D, VAL10A, VAL10D, VAL130A, VAL130D, VAL132A, VAL132D, VAL174A, VAL174D, VAL196A, VAL196D, VAL245A, VAL245D, VAL249A, VAL249D, VAL252A, VAL252D, VAL257A, VAL257D, VAL48A, VAL48D
• A-H: ALA189A, ALA189H, ALA40A, ALA40H, ALA43A, ALA43H, ALA47A, ALA47H, ALA51A, ALA51H, ALA54A, ALA54H, ALA60A, ALA60H, ASN78A, ASN78H, ASN83A, ASN83H, ASP79A, ASP79H, GLY52A, GLY52H, GLY58A, GLY58H, GLY61A, GLY61H, HIS55A, HIS55H, ILE44A, ILE44H, ILE59A, ILE59H, LEU76A, LEU76H, LEU80A, LEU80H, LEU85A, LEU85H, LYS42A, LYS42H, LYS86A, LYS86H, MET82A, MET82H, MET84A, MET84H, PRO188A, PRO188H, SER36A, SER36H, SER46A, SER46H, SER62A, SER62H, SER77A, SER77H, SER87A, SER87H, THR39A, THR39H, TYR57A, TYR57H, VAL41A, VAL41H, VAL75A, VAL75H, VAL81A, VAL81H
• A-L: ALA189A, ALA189L, ALA40A, ALA40L, ALA43A, ALA43L, ALA47A, ALA47L, ALA51A, ALA51L, ALA90A, ALA90L, ARG15A, ARG15L, ARG22A, ARG22L, ARG25A, ARG25L, ASN11A, ASN11L, ASN35A, ASN35L, ASN83A, ASN83L, ASP187A, ASP187L, ASP9A, ASP9A5, ASP9L, CB8.74928-3.42711, CB8.80844-15.95369, CYS38A, CYS38L, GLN32A, GLN32L, GLU192A, GLU192L, GLU19A, GLU19L, GLU20A, GLU20L, GLU29A, GLU29L, GLY111A, GLY111L, GLY191A, GLY191L, GLY26A, GLY26L, GLY28A, GLY28L, GLY52A, GLY52L, ILE190A, ILE190L, ILE194A, ILE194L, ILE44A, ILE44L, LEU13A, LEU13L, LEU186A, LEU186L, LEU30A, LEU30L, LEU33A, LEU33L, LEU34A, LEU34L, LEU37A, LEU37L, LEU80A, LEU80L, LEU85A, LEU85L, LYS109A, LYS109L, LYS112A, LYS112L, LYS23A, LYS23L, LYS42A, LYS42L, LYS86A, LYS86L, MET18A, MET18L, MET84A, MET84L, PHE16A, PHE16L, PHE193A, PHE193L, PHE89A, PHE89L, PRO188A, PRO188L, SER36A, SER36L, SER45A, SER45L, SER46A, SER46L, SER87A, SER87L, SER88A, SER88L, THR12A, THR12L, THR14A, THR14L, THR27A, THR27L, THR31A, THR31L, THR39A, THR39L, TYR113A, TYR113L, VAL10A, VAL10L, VAL17A, VAL17L, VAL41A, VAL41L
• D-H: ALA189D, ALA189H, ALA40D, ALA40H, ALA43D, ALA43H, ALA47D, ALA47H, ALA51D, ALA51H, ALA90D, ALA90H, ARG110H, ARG15D, ARG15H, ARG22D, ARG22H, ARG25D, ARG25H, ASN11D, ASN11H, ASN35D, ASN35H, ASN83D, ASN83H, ASP187D, ASP187H, ASP9D, ASP9H, CYS38D, CYS38H, GLN32D, GLN32H, GLU192D, GLU192H, GLU19D, GLU19H, GLU20D, GLU20H, GLU29D, GLU29H, GLY111D, GLY111H, GLY191D, GLY191H, GLY26D, GLY26H, GLY28D, GLY28H, GLY52D, GLY52H, ILE190D, ILE190H, ILE194D, ILE194H, ILE44D, ILE44H, LEU13D, LEU13H, LEU186D, LEU186H, LEU30D, LEU30H, LEU33D, LEU33H, LEU34D, LEU34H, LEU37D, LEU37H, LEU80D, LEU80H, LEU85D, LEU85H, LYS109D, LYS109H, LYS112D, LYS112H, LYS23D, LYS23H, LYS42D, LYS42H, LYS86D, LYS86H, MET18D, MET18H, MET84D, MET84H, PHE16D, PHE16H, PHE193D, PHE193H, PHE89D, PHE89H, PRO188D, PRO188H, SER36D, SER36H, SER45D, SER45H, SER46D, SER46H, SER87D, SER87H, SER88D, SER88H, THR12D, THR12H, THR14D, THR14H, THR27D, THR27H, THR31D, THR31H, THR39D, THR39H, THR91H, TYR113D, TYR113H, VAL10D, VAL10H, VAL17D, VAL17H, VAL41D, VAL41H
• D-L: ALA189D, ALA189L, ALA40D, ALA40L, ALA43D, ALA43L, ALA47D, ALA47L, ALA51D, ALA51L, ALA54D, ALA54L, ALA60D, ALA60L, ASN78D, ASN78L, ASN83D, ASN83L, ASP79D, ASP79L, CYS38L, GLY52D, GLY52L, GLY58D, GLY58L, GLY61D, GLY61L, HIS55D, HIS55L, ILE44D, ILE44L, ILE59D, ILE59L, LEU76D, LEU76L, LEU80D, LEU80L, LEU85D, LEU85L, LYS42D, LYS42L, LYS86D, LYS86L, MET82D, MET82L, MET84D, MET84L, PRO188D, PRO188L, SER36D, SER36L, SER46D, SER46L, SER62D, SER62L, SER77D, SER77L, SER87D, SER87L, THR39D, THR39L, TYR57D, TYR57L, VAL41D, VAL41L, VAL75D, VAL75L, VAL81D, VAL81L
• H-L: ALA170H, ALA170L, ALA189H, ALA189L, ALA216H, ALA216L, ALA238H, ALA238L, ALA242H, ALA242L, ALA250H, ALA250L, ALA47H, ALA47L, ALA51H, ALA51L, ALA54H, ALA54L, ALA60H, ALA60L, ARG15H, ARG15L, ARG243H, ARG243L, ARG254H, ARG254L, ARG49H, ARG49L, ASN11H, ASN11L, ASN125H, ASN125L, ASN212H, ASN212L, ASN236H, ASN236L, ASP127H, ASP127L, ASP187H, ASP187L, ASP197H, ASP197L, ASP218H, ASP218L, ASP235H, ASP235L, ASP251H, ASP251L, ASP9H, ASP9L, CYS128H, CYS128L, CYS183H, CYS183L, GLN228H, GLN228L, GLU192H, GLU192L, GLU213H, GLU213L, GLY122H, GLY122L, GLY133H, GLY133L, GLY168H, GLY168L, GLY191H, GLY191L, GLY214H, GLY214L, GLY241H, GLY241L, GLY246H, GLY246L, GLY259H, GLY259L, GLY52H, GLY52L, GLY58H, GLY58L, GLY61H, GLY61L, HIS253H, HIS253L, HIS55H, HIS55L, ILE126H, ILE126L, ILE190H, ILE190L, ILE194H, ILE194L, ILE208H, ILE208L, ILE227H, ILE227L, ILE53H, ILE53L, ILE59H, ILE59L, LEU120H, LEU120L, LEU129H, LEU129L, LEU166H, LEU166L, LEU173H, LEU173L, LEU186H, LEU186L, LEU195H, LEU195L, LEU211H, LEU211L, LEU256H, LEU256L, LEU56H, LEU56L, LEU73H, LEU73L, LYS198H, LYS198L, LYS217H, LYS217L, LYS230H, LYS230L, LYS231H, LYS231L, LYS268H, LYS268L, LYS269H, LYS269L, LYS274H, LYS274L, LYS50H, LYS50L, MET172H, MET172L, MET185H, MET185L, PHE184H, PHE184L, PHE193H, PHE193L, PHE219H, PHE219L, PHE232H, PHE232L, PRO188H, PRO188L, PRO233H, PRO233L, PRO234H, PRO234L, PRO239H, PRO239L, SER123H, SER123L, SER124H, SER124L, SER131H, SER131L, SER169H, SER169L, SER210H, SER210L, SER237H, SER237L, SER247H, SER247L, SER45H, SER45L, SER46H, SER46L, THR12H, THR12L, THR171H, THR171L, THR224H, THR224L, THR255H, THR255L, TYR164H, TYR164L, TYR167H, TYR167L, TYR209H, TYR209L, TYR215H, TYR215L, TYR240H, TYR240L, TYR244H, TYR244L, TYR258H, TYR258L, TYR264H, TYR264L, TYR57H, TYR57L, VAL10H, VAL10L, VAL130H, VAL130L, VAL132H, VAL132L, VAL174H, VAL174L, VAL196H, VAL196L, VAL245H, VAL245L, VAL249H, VAL249L, VAL252H, VAL252L, VAL257H, VAL257L, VAL48H, VAL48L