FMO DATABASE

FMODB ID: YQLL2

Calculation Name: 2F5J-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UBU8

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	161
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1636010.567619
FMO2-HF: Nuclear repulsion	1572872.811893
FMO2-HF: Total energy	-63137.755726
FMO2-MP2: Total energy	-63325.811904

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:155:ACE )

Summations of interaction energy for fragment #1(A:155:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.142	0.97	0.092	-0.434	-0.77	-0.001

Interaction energy analysis for fragmet #1(A:155:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	157	LYS	1	0.896	0.954	3.879	0.540	1.249	-0.002	-0.279	-0.428	0.000
4	A	158	VAL	0	0.064	0.035	6.327	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	159	LYS	1	0.893	0.926	9.781	0.350	0.350	0.000	0.000	0.000	0.000
6	A	160	ILE	0	0.072	0.037	12.597	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	161	PRO	0	-0.009	-0.011	15.808	0.024	0.024	0.000	0.000	0.000	0.000
8	A	162	GLU	-1	-0.808	-0.890	18.477	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	163	GLU	-1	-0.891	-0.958	20.753	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	164	LEU	0	-0.002	-0.004	20.348	0.005	0.005	0.000	0.000	0.000	0.000
11	A	165	LYS	1	0.802	0.892	16.295	0.065	0.065	0.000	0.000	0.000	0.000
12	A	166	PRO	0	0.024	0.008	21.354	0.009	0.009	0.000	0.000	0.000	0.000
13	A	167	TRP	0	0.102	0.056	23.455	0.005	0.005	0.000	0.000	0.000	0.000
14	A	168	LEU	0	-0.019	-0.003	18.009	0.003	0.003	0.000	0.000	0.000	0.000
15	A	169	VAL	0	-0.029	-0.007	22.406	0.009	0.009	0.000	0.000	0.000	0.000
16	A	170	ASP	-1	-0.869	-0.933	24.585	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	171	ASP	-1	-0.870	-0.928	23.605	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	172	TRP	0	-0.032	-0.026	23.293	0.007	0.007	0.000	0.000	0.000	0.000
19	A	173	ASP	-1	-0.829	-0.910	25.284	0.003	0.003	0.000	0.000	0.000	0.000
20	A	174	LEU	0	0.018	0.003	28.753	0.003	0.003	0.000	0.000	0.000	0.000
21	A	175	ILE	0	-0.020	0.025	26.565	0.003	0.003	0.000	0.000	0.000	0.000
22	A	176	THR	0	-0.073	-0.040	26.097	0.005	0.005	0.000	0.000	0.000	0.000
23	A	177	ARG	1	0.761	0.868	29.024	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	178	GLN	0	-0.055	-0.043	31.926	0.000	0.000	0.000	0.000	0.000	0.000
25	A	179	LYS	1	0.857	0.954	32.049	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	180	GLN	0	0.045	0.011	32.823	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	181	LEU	0	-0.030	-0.021	31.077	0.001	0.001	0.000	0.000	0.000	0.000
28	A	182	PHE	0	0.007	-0.008	28.876	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	183	TYR	0	0.018	0.001	30.928	0.000	0.000	0.000	0.000	0.000	0.000
30	A	184	LEU	0	-0.049	-0.003	29.328	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	185	PRO	0	0.039	0.001	32.625	0.003	0.003	0.000	0.000	0.000	0.000
32	A	186	ALA	0	-0.014	-0.014	29.972	0.001	0.001	0.000	0.000	0.000	0.000
33	A	187	LYS	1	0.953	0.981	32.064	0.039	0.039	0.000	0.000	0.000	0.000
34	A	188	LYS	1	0.810	0.895	29.797	0.088	0.088	0.000	0.000	0.000	0.000
35	A	189	ASN	0	0.018	0.024	28.712	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	190	VAL	0	0.001	0.006	22.480	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	191	ASP	-1	-0.813	-0.912	25.427	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	192	SER	0	0.067	0.040	27.270	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	193	ILE	0	-0.031	-0.004	24.289	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	194	LEU	0	-0.038	-0.033	21.004	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	195	GLU	-1	-0.996	-0.995	24.890	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	196	ASP	-1	-0.771	-0.887	28.256	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	197	TYR	0	-0.112	-0.068	20.745	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	198	ALA	0	0.015	-0.004	25.756	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	199	ASN	0	-0.040	-0.024	26.561	0.003	0.003	0.000	0.000	0.000	0.000
46	A	200	TYR	0	-0.022	-0.014	25.374	0.006	0.006	0.000	0.000	0.000	0.000
47	A	201	LYS	1	0.799	0.906	22.743	0.187	0.187	0.000	0.000	0.000	0.000
48	A	202	LYS	1	0.914	0.971	26.939	0.128	0.128	0.000	0.000	0.000	0.000
49	A	203	SER	0	-0.035	-0.009	29.424	0.005	0.005	0.000	0.000	0.000	0.000
50	A	204	NME	0	0.034	0.024	32.775	0.002	0.002	0.000	0.000	0.000	0.000
51	A	211	ACE	0	0.022	-0.001	26.410	0.001	0.001	0.000	0.000	0.000	0.000
52	A	212	TYR	0	0.019	-0.011	19.952	0.011	0.011	0.000	0.000	0.000	0.000
53	A	213	ALA	0	0.059	0.045	19.022	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	214	VAL	0	0.012	0.009	19.758	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	215	ASN	0	-0.016	-0.012	21.638	0.002	0.002	0.000	0.000	0.000	0.000
56	A	216	GLU	-1	-0.877	-0.929	18.595	-0.226	-0.226	0.000	0.000	0.000	0.000
57	A	217	VAL	0	-0.031	-0.015	16.282	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	218	VAL	0	-0.025	-0.013	18.057	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	219	ALA	0	0.030	0.018	20.743	0.009	0.009	0.000	0.000	0.000	0.000
60	A	220	GLY	0	0.051	0.022	16.812	0.008	0.008	0.000	0.000	0.000	0.000
61	A	221	ILE	0	-0.043	-0.024	15.931	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	222	LYS	1	0.922	0.959	17.718	0.145	0.145	0.000	0.000	0.000	0.000
63	A	223	GLU	-1	-0.933	-0.957	18.279	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	224	TYR	0	-0.022	-0.029	12.050	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	225	PHE	0	-0.027	-0.020	16.556	0.023	0.023	0.000	0.000	0.000	0.000
66	A	226	ASN	0	0.034	-0.002	19.061	0.026	0.026	0.000	0.000	0.000	0.000
67	A	227	VAL	0	0.009	0.031	17.078	0.016	0.016	0.000	0.000	0.000	0.000
68	A	228	MET	0	-0.059	-0.032	12.429	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	229	LEU	0	-0.003	0.018	17.787	0.020	0.020	0.000	0.000	0.000	0.000
70	A	230	GLY	0	0.074	0.015	20.713	0.011	0.011	0.000	0.000	0.000	0.000
71	A	231	THR	0	-0.042	-0.014	18.873	0.007	0.007	0.000	0.000	0.000	0.000
72	A	232	GLN	0	-0.063	-0.032	13.953	0.024	0.024	0.000	0.000	0.000	0.000
73	A	233	LEU	0	-0.086	-0.022	16.111	0.005	0.005	0.000	0.000	0.000	0.000
74	A	234	LEU	0	0.024	0.044	19.430	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	235	TYR	0	0.023	0.011	21.103	0.011	0.011	0.000	0.000	0.000	0.000
76	A	236	LYS	1	0.963	0.961	24.271	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	237	PHE	0	0.009	-0.005	26.717	0.000	0.000	0.000	0.000	0.000	0.000
78	A	238	GLU	-1	-0.651	-0.797	25.277	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	239	ARG	1	0.871	0.952	23.017	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	240	PRO	0	0.020	0.010	28.765	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	241	GLN	0	0.080	0.043	30.022	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	242	TYR	0	-0.016	-0.010	25.730	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	243	ALA	0	-0.023	-0.023	29.582	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	244	GLU	-1	-0.894	-0.944	31.949	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	245	ILE	0	-0.011	0.009	29.636	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	246	LEU	0	-0.073	-0.046	28.342	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	247	ALA	0	-0.073	-0.032	32.135	0.001	0.001	0.000	0.000	0.000	0.000
88	A	248	ASP	-1	-0.914	-0.964	36.001	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	249	HIS	0	-0.096	-0.055	33.229	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	250	PRO	0	0.032	0.029	32.998	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	251	ASP	-1	-0.957	-0.990	31.955	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	252	ALA	0	-0.039	-0.007	31.438	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	253	PRO	0	0.000	0.009	26.518	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	254	MET	0	0.075	0.020	23.988	0.003	0.003	0.000	0.000	0.000	0.000
95	A	255	SER	0	-0.062	-0.046	23.726	0.002	0.002	0.000	0.000	0.000	0.000
96	A	256	GLN	0	0.018	0.013	25.424	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	257	VAL	0	-0.008	0.010	28.082	0.004	0.004	0.000	0.000	0.000	0.000
98	A	258	TYR	0	0.053	0.016	25.462	0.003	0.003	0.000	0.000	0.000	0.000
99	A	259	GLY	0	0.082	0.024	26.996	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	260	ALA	0	-0.015	-0.006	24.494	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	261	PRO	0	0.025	0.024	23.057	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	262	HIS	0	0.045	-0.001	21.883	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	263	LEU	0	-0.001	0.000	19.296	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	264	LEU	0	-0.005	-0.008	18.072	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	265	ARG	1	0.729	0.827	17.379	0.033	0.033	0.000	0.000	0.000	0.000
106	A	266	LEU	0	0.028	0.034	14.343	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	267	PHE	0	-0.053	-0.023	13.276	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	268	VAL	0	-0.023	-0.009	12.130	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	269	ARG	1	0.887	0.932	11.363	0.040	0.040	0.000	0.000	0.000	0.000
110	A	270	ILE	0	0.030	0.020	10.072	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	271	GLY	0	0.014	0.009	6.850	-0.113	-0.113	0.000	0.000	0.000	0.000
112	A	272	ALA	0	-0.005	-0.010	5.272	-0.327	-0.327	0.000	0.000	0.000	0.000
113	A	273	MET	0	0.023	0.021	6.545	0.059	0.059	0.000	0.000	0.000	0.000
114	A	274	LEU	0	0.005	-0.030	7.229	0.024	0.024	0.000	0.000	0.000	0.000
115	A	275	ALA	0	-0.056	-0.017	2.984	-0.599	-0.352	0.094	-0.149	-0.192	-0.001
116	A	276	TYR	0	-0.045	-0.013	4.440	0.448	0.604	0.000	-0.006	-0.150	0.000
117	A	277	THR	0	-0.029	0.004	7.764	0.016	0.016	0.000	0.000	0.000	0.000
118	A	278	PRO	0	0.005	0.011	8.225	-0.091	-0.091	0.000	0.000	0.000	0.000
119	A	279	LEU	0	-0.035	-0.026	7.563	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	280	ASP	-1	-0.793	-0.829	7.985	-0.529	-0.529	0.000	0.000	0.000	0.000
121	A	281	GLU	-1	-0.898	-0.973	8.719	-0.456	-0.456	0.000	0.000	0.000	0.000
122	A	282	LYS	1	0.941	0.959	9.787	0.171	0.171	0.000	0.000	0.000	0.000
123	A	283	SER	0	-0.025	-0.061	11.567	0.011	0.011	0.000	0.000	0.000	0.000
124	A	284	LEU	0	0.034	0.029	5.592	0.021	0.021	0.000	0.000	0.000	0.000
125	A	285	ALA	0	0.017	0.009	9.067	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	286	LEU	0	-0.027	-0.010	10.629	0.074	0.074	0.000	0.000	0.000	0.000
127	A	287	LEU	0	0.039	0.010	9.809	0.081	0.081	0.000	0.000	0.000	0.000
128	A	288	LEU	0	0.005	-0.010	6.931	0.068	0.068	0.000	0.000	0.000	0.000
129	A	289	ASN	0	-0.046	-0.017	10.791	0.094	0.094	0.000	0.000	0.000	0.000
130	A	290	TYR	0	0.006	-0.006	14.276	0.078	0.078	0.000	0.000	0.000	0.000
131	A	291	LEU	0	0.002	0.018	10.624	0.056	0.056	0.000	0.000	0.000	0.000
132	A	292	HIS	0	0.020	0.015	10.665	0.077	0.077	0.000	0.000	0.000	0.000
133	A	293	ASP	-1	-0.886	-0.919	15.307	-0.163	-0.163	0.000	0.000	0.000	0.000
134	A	294	PHE	0	0.035	0.025	17.764	0.037	0.037	0.000	0.000	0.000	0.000
135	A	295	LEU	0	0.003	0.001	14.405	0.033	0.033	0.000	0.000	0.000	0.000
136	A	296	LYS	1	0.952	0.970	18.730	0.230	0.230	0.000	0.000	0.000	0.000
137	A	297	TYR	0	-0.005	-0.003	21.116	0.022	0.022	0.000	0.000	0.000	0.000
138	A	298	LEU	0	0.012	0.004	19.837	0.017	0.017	0.000	0.000	0.000	0.000
139	A	299	ALA	0	-0.002	-0.009	22.186	0.013	0.013	0.000	0.000	0.000	0.000
140	A	300	LYS	1	0.938	0.981	23.978	0.120	0.120	0.000	0.000	0.000	0.000
141	A	301	ASN	0	-0.086	-0.043	26.418	0.017	0.017	0.000	0.000	0.000	0.000
142	A	302	SER	0	0.036	0.011	26.045	0.007	0.007	0.000	0.000	0.000	0.000
143	A	303	ALA	0	-0.014	0.001	27.684	0.004	0.004	0.000	0.000	0.000	0.000
144	A	304	THR	0	-0.034	-0.019	31.039	0.005	0.005	0.000	0.000	0.000	0.000
145	A	305	LEU	0	-0.049	-0.015	25.663	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	306	PHE	0	-0.044	-0.030	22.901	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	307	SER	0	0.070	0.039	28.158	0.005	0.005	0.000	0.000	0.000	0.000
148	A	308	ALA	0	0.032	0.000	31.337	0.000	0.000	0.000	0.000	0.000	0.000
149	A	309	SER	0	-0.036	-0.020	32.708	0.003	0.003	0.000	0.000	0.000	0.000
150	A	310	ASP	-1	-0.947	-0.952	31.616	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	311	TYR	0	-0.053	-0.024	26.882	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	312	GLU	-1	-0.882	-0.940	33.774	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	313	VAL	0	-0.038	-0.027	35.728	0.001	0.001	0.000	0.000	0.000	0.000
154	A	314	ALA	0	0.002	0.014	35.454	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	315	PRO	0	0.034	0.015	37.476	0.002	0.002	0.000	0.000	0.000	0.000
156	A	316	PRO	0	0.001	-0.008	39.937	0.001	0.001	0.000	0.000	0.000	0.000
157	A	317	GLU	-1	-0.892	-0.968	41.729	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	318	TYR	0	0.001	-0.003	31.540	0.000	0.000	0.000	0.000	0.000	0.000
159	A	319	HIS	0	-0.045	-0.031	36.783	0.003	0.003	0.000	0.000	0.000	0.000
160	A	320	ARG	1	0.840	0.940	38.062	0.002	0.002	0.000	0.000	0.000	0.000
161	A	321	NME	0	0.028	0.028	37.599	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:155:ACE )