3F5O

crystal structure of hthem2(undecan-2-one-coa) complex

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 117
  • Norm. En. per Res.: -5.4364
• 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	-128.9108	-100.2382	-390.57	-619.719	117	17	6	13760	7	28	30
A-C	-21.1696	-3.0029	-56.1304	-80.3029	35	2	2	2642	0	10	11
A-D	0.0	22.212	-183.927	-161.715	65	16	2	6928	0	8	10
B-C	-12.7841	22.5662	-179.569	-169.7869	63	15	2	6754	0	8	10
B-D	0.0	-0.474	-56.3368	-56.8108	39	0	2	2667	0	10	10
C-D	-131.3043	-108.1684	-395.273	-634.7456	119	18	6	13798	8	28	30
C-E	0.0	0.0	-26.6685	-26.6685	30	0	3	1257	0	6	4
C-F	-9.359	-19.7242	-14.8496	-43.9327	24	3	2	1124	1	7	7
D-E	0.0	15.6939	-41.9859	-26.2919	47	1	0	2088	0	7	14
E-F	-128.3826	-111.4578	-396.223	-636.0634	117	20	6	13760	8	28	30
E-G	-20.0904	-5.2694	-51.9263	-77.2861	34	2	2	2617	0	10	11
E-H	0.0	21.446	-182.2	-160.754	66	17	2	6815	0	8	9
F-G	-13.8592	24.8892	-182.936	-171.9061	65	15	2	6842	0	8	9
F-H	0.0	-3.2235	-51.9671	-55.1906	36	0	2	2550	0	10	10
G-H	-119.3782	-104.9305	-397.994	-622.3027	119	21	6	14049	8	28	30

Interface residues

• A-B: ALA130A, ALA130B, ALA18A, ALA18B, ALA51A, ALA51B, ALA61A, ALA61B, ARG133A, ARG133B, ARG19A, ARG19B, ARG23A, ARG23B, ASN20A, ASN20B, ASN50A, ASN50B, ASN66A, ASN66B, ASN87A, ASN87B, ASP65A, ASP65B, ASP85A, ASP85B, GLN131A, GLN131B, GLU22A, GLU22B, GLU45A, GLU45B, GLU46A, GLU46B, GLU47A, GLU47B, GLY132A, GLY132B, GLY26A, GLY26B, GLY53A, GLY53B, GLY57A, GLY57B, GLY58A, GLY58B, GLY81A, GLY81B, HIS134A, HIS134B, HIS137A, HIS137B, HIS48A, HIS48B, HIS56A, HIS56B, ILE52A, ILE52B, ILE67A, ILE67B, ILE88A, ILE88B, LEU25A, LEU25B, LEU55A, LEU55B, LEU59A, LEU59B, LEU63A, LEU63B, LEU96A, LEU96B, LYS136A, LYS136B, LYS27A, MET15A, MET15B, MET42A, MET86A, MET86B, MET91A, MET91B, PHE21A, PHE21B, PRO80A, PRO80B, PRO93A, PRO93B, SER83A, SER83B, SER92B, THR135A, THR135B, THR49A, THR49B, THR54A, THR54B, THR60A, THR60B, THR62A, THR62B, THR69A, THR69B, THR89A, THR89B, TYR90A, TYR90B, VAL11B, VAL24A, VAL24B, VAL44A, VAL64A, VAL64B, VAL82A, VAL82B, VAL84A, VAL84B
• A-C: ALA114A, ALA114C, ARG133A, ARG133C, ASN87A, ASN87C, ASP85A, ASP85C, GLY139A, HIS134A, HIS134C, HIS137A, HIS137C, LEU113A, LEU113C, LEU138A, LEU138C, LYS111A, LYS111C, LYS136A, LYS136C, MET86A, MET86C, PHE115A, PHE115C, SER83A, SER83C, THR112A, THR112C, THR135A, THR135C, VAL82A, VAL82C, VAL84A, VAL84C
• A-D: ALA114A, ALA114D, ALA130A, ALA130D, ARG133A, ARG133D, ASN87A, ASN87D, ASP119A, ASP119D, ASP85A, ASP85D, GLN109A, GLN109D, GLN131A, GLN131D, GLY110A, GLY110D, GLY132A, GLY132D, HIS105A, HIS105D, HIS134A, HIS134D, ILE129A, ILE129D, ILE88A, ILE88D, LEU107A, LEU107D, LEU113A, LEU113D, LEU128A, LEU128D, LYS108A, LYS108D, LYS127A, LYS127D, LYS136D, MET86A, MET86D, MET91A, MET91D, PHE115A, PHE115D, PRO93A, PRO93D, SER117A, SER117D, SER92A, SER92D, THR116A, THR116D, THR135A, THR135D, THR89A, THR89D, TYR90A, TYR90D, VAL106A, VAL106D, VAL118A, VAL118D, VAL64A, VAL64D
• B-C: ALA114B, ALA114C, ALA130B, ALA130C, ARG133B, ARG133C, ASN87B, ASN87C, ASP119B, ASP119C, ASP85B, ASP85C, GLN109B, GLN109C, GLN131B, GLN131C, GLY110B, GLY110C, GLY132B, GLY132C, HIS105B, HIS134B, HIS134C, ILE129B, ILE129C, ILE88B, ILE88C, LEU107B, LEU107C, LEU113B, LEU113C, LEU128B, LEU128C, LYS108B, LYS108C, LYS127B, LYS127C, MET86B, MET86C, MET91B, MET91C, PHE115B, PHE115C, PRO93B, PRO93C, SER117B, SER117C, SER92B, SER92C, THR116B, THR116C, THR135B, THR135C, THR89B, THR89C, TYR90B, TYR90C, VAL106B, VAL106C, VAL118B, VAL118C, VAL64B, VAL64C
• B-D: ALA114B, ALA114D, ARG133B, ARG133D, ARG77D, ASN87B, ASN87D, ASP85B, ASP85D, GLN109D, GLY110D, HIS134B, HIS134D, HIS137B, HIS137D, HIS1B, LEU113B, LEU113D, LEU138B, LEU138D, LYS108D, LYS111B, LYS111D, LYS136B, LYS136D, MET86B, MET86D, PHE115B, PHE115D, SER83B, SER83D, THR112B, THR112D, THR135B, THR135D, VAL82B, VAL82D, VAL84B, VAL84D
• C-D: ALA130C, ALA130D, ALA14C, ALA18C, ALA18D, ALA51C, ALA51D, ALA61C, ALA61D, ARG133C, ARG133D, ARG19C, ARG19D, ARG23C, ARG23D, ASN20C, ASN20D, ASN50C, ASN50D, ASN66C, ASN66D, ASN87C, ASN87D, ASP65C, ASP65D, ASP85C, ASP85D, GLN131C, GLN131D, GLU22C, GLU22D, GLU45C, GLU45D, GLU46C, GLU46D, GLU47C, GLU47D, GLY132C, GLY132D, GLY26C, GLY26D, GLY53C, GLY53D, GLY57C, GLY57D, GLY58C, GLY58D, GLY81C, GLY81D, HIS134C, HIS134D, HIS137C, HIS137D, HIS48C, HIS48D, HIS56C, HIS56D, ILE52C, ILE52D, ILE67C, ILE67D, ILE88C, ILE88D, LEU25C, LEU25D, LEU55C, LEU55D, LEU59C, LEU59D, LEU63C, LEU63D, LEU96C, LEU96D, LYS136C, LYS136D, LYS27D, MET15C, MET15D, MET86C, MET86D, MET91C, MET91D, PHE21C, PHE21D, PRO80C, PRO80D, PRO93C, PRO93D, SER83C, SER83D, SER92C, SER92D, THR135C, THR135D, THR49C, THR49D, THR54C, THR54D, THR60C, THR60D, THR62C, THR62D, THR69C, THR69D, THR89C, THR89D, TYR90C, TYR90D, VAL11C, VAL11D, VAL24C, VAL24D, VAL44D, VAL64C, VAL64D, VAL82C, VAL82D, VAL84C, VAL84D
• C-E: ALA14E, ALA18E, ALA51C, ALA79E, ARG19E, ARG77E, ASN20E, ASN50C, GLU10E, GLU46C, GLY139E, GLY53C, GLY78E, GLY81E, ILE12E, ILE52C, LEU73E, LEU8E, LEU96C, LYS13E, LYS17E, LYS95C, MET15E, PRO80E, PRO93C, SER7E, THR16E, THR49C, THR54C, VAL11E
• C-F: ALA124C, ALA51F, ASN122C, ASN50F, GLU45C, GLU46C, GLU46F, GLU98C, GLY53C, GLY53F, GLY97C, ILE52C, ILE52F, LEU96C, LEU96F, LYS43C, LYS95C, LYS95F, THR125C, THR49C, THR49F, THR54C, THR54F, VAL44C
• D-E: ALA14D, ALA14E, ALA18D, ALA79D, ALA79E, ARG19D, ARG77D, ARG77E, ARG9D, ASN20D, GLN6D, GLN6E, GLU10D, GLU10E, GLU76E, GLY139D, GLY139E, GLY78D, GLY78E, GLY81D, GLY81E, HIS137E, ILE12D, LEU138E, LEU73D, LEU73E, LEU8D, LEU8E, LYS111E, LYS13D, LYS13E, LYS17D, LYS17E, MET4D, MET4E, PRO80D, PRO80E, SER3D, SER3E, SER7D, SER7E, THR2E, THR75E, VAL11D, VAL11E, VAL82D, VAL82E
• E-F: ALA130E, ALA130F, ALA18E, ALA18F, ALA51E, ALA51F, ALA61E, ALA61F, ARG133E, ARG133F, ARG19E, ARG19F, ARG23E, ARG23F, ASN20E, ASN20F, ASN50E, ASN50F, ASN66E, ASN66F, ASN87E, ASN87F, ASP65E, ASP65F, ASP85E, ASP85F, GLN131E, GLN131F, GLU22E, GLU22F, GLU45E, GLU45F, GLU46E, GLU46F, GLU47E, GLU47F, GLY132E, GLY132F, GLY26E, GLY26F, GLY53E, GLY53F, GLY57E, GLY57F, GLY58E, GLY58F, GLY81E, GLY81F, HIS134E, HIS134F, HIS137E, HIS137F, HIS48E, HIS48F, HIS56E, HIS56F, ILE52E, ILE52F, ILE67E, ILE67F, ILE88E, ILE88F, LEU25E, LEU25F, LEU55E, LEU55F, LEU59E, LEU59F, LEU63E, LEU63F, LEU96E, LEU96F, LYS136E, LYS136F, LYS27E, LYS27F, MET15E, MET15F, MET86E, MET86F, MET91E, MET91F, PHE21E, PHE21F, PRO80E, PRO80F, PRO93E, PRO93F, SER83E, SER83F, SER92F, THR135E, THR135F, THR49E, THR49F, THR54E, THR54F, THR60E, THR60F, THR62E, THR62F, THR69E, THR69F, THR89E, THR89F, TYR90E, TYR90F, VAL11F, VAL24E, VAL24F, VAL44F, VAL64E, VAL64F, VAL82E, VAL82F, VAL84E, VAL84F
• E-G: ALA114E, ALA114G, ARG133E, ARG133G, ASN87E, ASN87G, ASP85E, ASP85G, HIS134E, HIS134G, HIS137E, HIS137G, LEU113E, LEU113G, LEU138E, LEU138G, LYS111E, LYS111G, LYS136E, LYS136G, MET86E, MET86G, PHE115E, PHE115G, SER83E, SER83G, THR112E, THR112G, THR135E, THR135G, VAL82E, VAL82G, VAL84E, VAL84G
• E-H: ALA114E, ALA114H, ALA130E, ALA130H, ARG133E, ARG133H, ASN87E, ASN87H, ASP119E, ASP119H, ASP85E, ASP85H, GLN109E, GLN109H, GLN131E, GLN131H, GLY110E, GLY110H, GLY132E, GLY132H, HIS105E, HIS105H, HIS134E, HIS134H, ILE129E, ILE129H, ILE88E, ILE88H, LEU107E, LEU107H, LEU113E, LEU113H, LEU128E, LEU128H, LYS108E, LYS108H, LYS127E, LYS127H, LYS136E, LYS136H, MET86E, MET86H, MET91E, MET91H, PHE115E, PHE115H, PRO93E, PRO93H, SER117E, SER117H, SER92E, SER92H, THR116E, THR116H, THR135E, THR135H, THR89E, THR89H, TYR90E, TYR90H, VAL106E, VAL106H, VAL118E, VAL118H, VAL64E, VAL64H
• F-G: ALA114F, ALA114G, ALA130F, ALA130G, ARG133F, ARG133G, ASN87F, ASN87G, ASP119F, ASP119G, ASP85F, ASP85G, GLN109F, GLN109G, GLN131F, GLN131G, GLY110F, GLY110G, GLY132F, GLY132G, HIS105F, HIS134F, HIS134G, ILE129F, ILE129G, ILE88F, ILE88G, LEU107F, LEU107G, LEU113F, LEU113G, LEU128F, LEU128G, LYS108F, LYS108G, LYS127F, LYS127G, LYS136F, LYS136G, MET86F, MET86G, MET91F, MET91G, PHE115F, PHE115G, PRO93F, PRO93G, SER117F, SER117G, SER92F, SER92G, THR116F, THR116G, THR135F, THR135G, THR89F, THR89G, TYR90F, TYR90G, VAL106F, VAL106G, VAL118F, VAL118G, VAL64F, VAL64G
• F-H: ALA114F, ALA114H, ARG133F, ARG133H, ASN87F, ASN87H, ASP85F, ASP85H, GLY139F, GLY139H, HIS134F, HIS134H, HIS137F, HIS137H, LEU113F, LEU113H, LEU138F, LEU138H, LYS111F, LYS111H, LYS136F, LYS136H, MET86F, MET86H, PHE115F, PHE115H, SER83F, SER83H, THR112F, THR112H, THR135F, THR135H, VAL82F, VAL82H, VAL84F, VAL84H
• G-H: ALA130G, ALA130H, ALA18G, ALA18H, ALA51G, ALA51H, ALA61G, ALA61H, ARG133G, ARG133H, ARG19G, ARG19H, ARG23G, ARG23H, ASN20G, ASN20H, ASN50G, ASN50H, ASN66G, ASN66H, ASN87G, ASN87H, ASP65G, ASP65H, ASP85G, ASP85H, GLN131G, GLN131H, GLU22G, GLU22H, GLU45G, GLU45H, GLU46G, GLU46H, GLU47G, GLU47H, GLY132G, GLY132H, GLY26G, GLY26H, GLY53G, GLY53H, GLY57G, GLY57H, GLY58G, GLY58H, GLY81G, GLY81H, HIS134G, HIS134H, HIS137G, HIS137H, HIS48G, HIS48H, HIS56G, HIS56H, ILE52G, ILE52H, ILE67G, ILE67H, ILE88G, ILE88H, LEU25G, LEU25H, LEU55G, LEU55H, LEU59G, LEU59H, LEU63G, LEU63H, LEU96G, LEU96H, LYS136G, LYS136H, LYS27G, LYS27H, MET15G, MET15H, MET70H, MET86G, MET86H, MET91G, MET91H, PHE21G, PHE21H, PRO80G, PRO80H, PRO93G, PRO93H, SER83G, SER83H, SER92G, SER92H, THR135G, THR135H, THR49G, THR49H, THR54G, THR54H, THR60G, THR60H, THR62G, THR62H, THR69G, THR69H, THR89G, THR89H, TYR90G, TYR90H, VAL11G, VAL24G, VAL24H, VAL44H, VAL64G, VAL64H, VAL82G, VAL82H, VAL84G, VAL84H