FMO DATABASE

FMODB ID: G6V11

Calculation Name: 6EHR-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6EHR

Chain ID: F

ChEMBL ID:

UniProt ID: Q6IAA8

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-887507.431037
FMO2-HF: Nuclear repulsion	842760.131804
FMO2-HF: Total energy	-44747.299233
FMO2-MP2: Total energy	-44875.577368

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(F:182:GLY)

Summations of interaction energy for fragment #1(F:182:GLY)

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.
1.092	3.792	0.049	-1.05	-1.7	0.001

Interaction energy analysis for fragmet #1(F:182:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.010

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	F	184	VAL	0	0.013	0.013	3.234	-0.587	1.133	0.018	-0.794	-0.943	0.001
4	F	185	GLN	0	0.037	0.013	3.940	0.656	0.956	0.000	-0.065	-0.236	0.000
5	F	186	GLN	0	-0.019	-0.001	3.122	0.351	1.031	0.031	-0.191	-0.521	0.000
6	F	187	LEU	0	0.004	-0.005	5.621	0.453	0.453	0.000	0.000	0.000	0.000
7	F	188	GLU	-1	-0.790	-0.860	8.036	-0.428	-0.428	0.000	0.000	0.000	0.000
8	F	189	MET	0	-0.011	-0.003	8.989	0.228	0.228	0.000	0.000	0.000	0.000
9	F	190	ASN	0	-0.036	-0.010	8.866	0.289	0.289	0.000	0.000	0.000	0.000
10	F	191	LEU	0	0.039	0.026	11.480	0.091	0.091	0.000	0.000	0.000	0.000
11	F	192	ARG	1	0.953	0.988	13.543	0.311	0.311	0.000	0.000	0.000	0.000
12	F	193	ASN	0	-0.081	-0.040	14.392	0.061	0.061	0.000	0.000	0.000	0.000
13	F	194	PHE	0	0.004	-0.012	15.562	0.036	0.036	0.000	0.000	0.000	0.000
14	F	195	ALA	0	0.024	0.013	17.444	0.021	0.021	0.000	0.000	0.000	0.000
15	F	196	GLN	0	0.003	-0.003	18.995	-0.010	-0.010	0.000	0.000	0.000	0.000
16	F	197	ILE	0	-0.051	-0.010	19.627	0.012	0.012	0.000	0.000	0.000	0.000
17	F	198	ILE	0	-0.046	-0.019	21.857	0.013	0.013	0.000	0.000	0.000	0.000
18	F	199	GLU	-1	-0.894	-0.958	24.309	-0.062	-0.062	0.000	0.000	0.000	0.000
19	F	200	ALA	0	-0.027	-0.026	22.421	-0.012	-0.012	0.000	0.000	0.000	0.000
20	F	201	ASP	-1	-0.947	-0.961	22.886	-0.117	-0.117	0.000	0.000	0.000	0.000
21	F	202	GLU	-1	-0.910	-0.971	21.251	-0.119	-0.119	0.000	0.000	0.000	0.000
22	F	203	VAL	0	-0.028	-0.012	17.611	0.018	0.018	0.000	0.000	0.000	0.000
23	F	204	LEU	0	-0.025	-0.004	17.656	-0.030	-0.030	0.000	0.000	0.000	0.000
24	F	205	LEU	0	0.021	0.008	12.114	0.024	0.024	0.000	0.000	0.000	0.000
25	F	206	PHE	0	-0.025	-0.004	15.289	-0.011	-0.011	0.000	0.000	0.000	0.000
26	F	207	GLU	-1	-0.767	-0.856	15.159	0.082	0.082	0.000	0.000	0.000	0.000
27	F	208	ARG	1	0.945	0.958	16.780	-0.127	-0.127	0.000	0.000	0.000	0.000
28	F	209	ALA	0	-0.074	-0.027	18.824	-0.005	-0.005	0.000	0.000	0.000	0.000
29	F	210	THR	0	-0.076	-0.077	19.288	-0.013	-0.013	0.000	0.000	0.000	0.000
30	F	211	PHE	0	0.012	-0.007	19.801	-0.008	-0.008	0.000	0.000	0.000	0.000
31	F	212	LEU	0	0.023	0.032	15.507	-0.015	-0.015	0.000	0.000	0.000	0.000
32	F	213	VAL	0	0.004	-0.012	15.781	0.012	0.012	0.000	0.000	0.000	0.000
33	F	214	ILE	0	-0.054	-0.010	10.167	-0.010	-0.010	0.000	0.000	0.000	0.000
34	F	215	SER	0	-0.044	-0.058	10.258	-0.053	-0.053	0.000	0.000	0.000	0.000
35	F	216	HIS	0	-0.005	-0.018	12.348	0.107	0.107	0.000	0.000	0.000	0.000
36	F	217	TYR	0	0.018	0.012	14.559	-0.069	-0.069	0.000	0.000	0.000	0.000
37	F	218	GLN	0	-0.001	-0.011	17.152	0.043	0.043	0.000	0.000	0.000	0.000
38	F	219	CYS	0	-0.018	0.016	20.312	-0.019	-0.019	0.000	0.000	0.000	0.000
39	F	228	PHE	0	0.028	0.011	17.757	0.006	0.006	0.000	0.000	0.000	0.000
40	F	229	GLU	-1	-0.846	-0.933	22.084	-0.073	-0.073	0.000	0.000	0.000	0.000
41	F	230	LYS	1	0.955	0.970	23.308	0.049	0.049	0.000	0.000	0.000	0.000
42	F	231	ILE	0	0.028	0.001	23.510	0.009	0.009	0.000	0.000	0.000	0.000
43	F	232	SER	0	0.012	0.000	21.514	0.009	0.009	0.000	0.000	0.000	0.000
44	F	233	ASN	0	0.022	-0.008	23.782	0.015	0.015	0.000	0.000	0.000	0.000
45	F	234	ILE	0	0.006	0.019	26.829	0.006	0.006	0.000	0.000	0.000	0.000
46	F	235	ILE	0	0.037	0.032	24.014	0.005	0.005	0.000	0.000	0.000	0.000
47	F	236	LYS	1	0.891	0.955	23.051	0.013	0.013	0.000	0.000	0.000	0.000
48	F	237	GLN	0	-0.016	-0.009	27.194	0.008	0.008	0.000	0.000	0.000	0.000
49	F	238	PHE	0	0.037	0.028	30.490	0.003	0.003	0.000	0.000	0.000	0.000
50	F	239	LYS	1	0.987	1.001	24.077	-0.039	-0.039	0.000	0.000	0.000	0.000
51	F	240	LEU	0	-0.004	0.015	30.013	0.004	0.004	0.000	0.000	0.000	0.000
52	F	241	SER	0	-0.068	-0.057	31.969	0.001	0.001	0.000	0.000	0.000	0.000
53	F	242	CYS	0	-0.053	-0.030	32.721	0.000	0.000	0.000	0.000	0.000	0.000
54	F	243	SER	0	-0.049	-0.041	31.591	0.004	0.004	0.000	0.000	0.000	0.000
55	F	244	LYS	1	0.891	0.962	34.115	-0.008	-0.008	0.000	0.000	0.000	0.000
56	F	245	LEU	0	-0.032	0.003	37.400	0.000	0.000	0.000	0.000	0.000	0.000
57	F	246	ALA	0	0.027	0.009	37.318	0.002	0.002	0.000	0.000	0.000	0.000
58	F	247	ALA	0	-0.001	-0.007	35.435	0.000	0.000	0.000	0.000	0.000	0.000
59	F	248	SER	0	-0.027	-0.016	30.033	0.000	0.000	0.000	0.000	0.000	0.000
60	F	249	PHE	0	-0.002	-0.004	25.902	-0.001	-0.001	0.000	0.000	0.000	0.000
61	F	250	GLN	0	0.010	0.014	27.641	0.008	0.008	0.000	0.000	0.000	0.000
62	F	251	SER	0	0.029	0.004	26.686	0.001	0.001	0.000	0.000	0.000	0.000
63	F	252	MET	0	-0.052	-0.022	28.464	0.000	0.000	0.000	0.000	0.000	0.000
64	F	253	GLU	-1	-0.765	-0.852	29.006	-0.016	-0.016	0.000	0.000	0.000	0.000
65	F	254	VAL	0	-0.059	-0.012	30.936	0.002	0.002	0.000	0.000	0.000	0.000
66	F	255	ARG	1	0.852	0.917	32.022	0.021	0.021	0.000	0.000	0.000	0.000
67	F	256	ASN	0	-0.007	-0.002	34.629	0.004	0.004	0.000	0.000	0.000	0.000
68	F	257	SER	0	0.014	-0.008	36.632	0.000	0.000	0.000	0.000	0.000	0.000
69	F	258	ASN	0	-0.041	-0.017	35.701	0.001	0.001	0.000	0.000	0.000	0.000
70	F	259	PHE	0	0.024	0.009	30.022	-0.004	-0.004	0.000	0.000	0.000	0.000
71	F	260	ALA	0	0.029	0.023	30.523	0.006	0.006	0.000	0.000	0.000	0.000
72	F	261	ALA	0	0.002	0.018	27.338	-0.007	-0.007	0.000	0.000	0.000	0.000
73	F	262	PHE	0	-0.006	-0.002	25.809	0.008	0.008	0.000	0.000	0.000	0.000
74	F	263	ILE	0	-0.006	-0.010	23.803	-0.005	-0.005	0.000	0.000	0.000	0.000
75	F	264	ASP	-1	-0.799	-0.907	23.457	0.034	0.034	0.000	0.000	0.000	0.000
76	F	265	ILE	0	-0.014	0.002	21.402	-0.002	-0.002	0.000	0.000	0.000	0.000
77	F	266	PHE	0	-0.015	0.015	15.335	0.006	0.006	0.000	0.000	0.000	0.000
78	F	267	THR	0	0.074	0.045	14.385	-0.002	-0.002	0.000	0.000	0.000	0.000
79	F	268	SER	0	0.010	0.002	16.524	-0.014	-0.014	0.000	0.000	0.000	0.000
80	F	269	ASN	0	-0.054	-0.042	12.965	-0.012	-0.012	0.000	0.000	0.000	0.000
81	F	270	THR	0	0.016	-0.005	13.484	-0.018	-0.018	0.000	0.000	0.000	0.000
82	F	271	TYR	0	-0.030	-0.019	16.866	0.008	0.008	0.000	0.000	0.000	0.000
83	F	272	VAL	0	0.007	0.020	17.991	-0.012	-0.012	0.000	0.000	0.000	0.000
84	F	273	MET	0	-0.016	-0.013	19.786	0.014	0.014	0.000	0.000	0.000	0.000
85	F	274	VAL	0	0.010	0.016	21.317	-0.016	-0.016	0.000	0.000	0.000	0.000
86	F	275	VAL	0	0.008	-0.006	23.255	0.014	0.014	0.000	0.000	0.000	0.000
87	F	276	MET	0	-0.034	-0.016	25.446	-0.009	-0.009	0.000	0.000	0.000	0.000
88	F	277	SER	0	0.043	0.009	28.023	0.006	0.006	0.000	0.000	0.000	0.000
89	F	278	ASP	-1	-0.805	-0.865	30.013	-0.045	-0.045	0.000	0.000	0.000	0.000
90	F	279	PRO	0	-0.047	-0.032	32.140	0.003	0.003	0.000	0.000	0.000	0.000
91	F	280	SER	0	-0.071	-0.055	34.069	0.005	0.005	0.000	0.000	0.000	0.000
92	F	281	ILE	0	0.038	0.035	29.719	0.004	0.004	0.000	0.000	0.000	0.000
93	F	282	PRO	0	-0.007	-0.020	33.512	0.002	0.002	0.000	0.000	0.000	0.000
94	F	283	SER	0	0.033	-0.028	31.974	-0.002	-0.002	0.000	0.000	0.000	0.000
95	F	284	ALA	0	-0.026	-0.007	31.089	0.001	0.001	0.000	0.000	0.000	0.000
96	F	285	ALA	0	0.017	0.014	30.495	0.003	0.003	0.000	0.000	0.000	0.000
97	F	286	THR	0	0.058	0.024	26.138	0.000	0.000	0.000	0.000	0.000	0.000
98	F	287	LEU	0	0.003	0.000	26.233	0.002	0.002	0.000	0.000	0.000	0.000
99	F	288	ILE	0	-0.027	-0.008	26.848	0.008	0.008	0.000	0.000	0.000	0.000
100	F	289	ASN	0	0.007	0.004	23.560	0.008	0.008	0.000	0.000	0.000	0.000
101	F	290	ILE	0	0.019	0.017	22.080	0.004	0.004	0.000	0.000	0.000	0.000
102	F	291	ARG	1	0.900	0.957	21.980	-0.026	-0.026	0.000	0.000	0.000	0.000
103	F	292	ASN	0	-0.015	-0.026	22.850	0.019	0.019	0.000	0.000	0.000	0.000
104	F	293	ALA	0	0.028	0.022	18.127	0.013	0.013	0.000	0.000	0.000	0.000
105	F	294	ARG	1	0.834	0.915	17.579	-0.039	-0.039	0.000	0.000	0.000	0.000
106	F	295	LYS	1	0.798	0.873	18.105	-0.111	-0.111	0.000	0.000	0.000	0.000
107	F	296	HIS	0	0.029	0.043	13.106	0.051	0.051	0.000	0.000	0.000	0.000
108	F	297	PHE	0	-0.005	-0.027	12.283	0.041	0.041	0.000	0.000	0.000	0.000
109	F	298	GLU	-1	-0.888	-0.910	13.035	0.250	0.250	0.000	0.000	0.000	0.000
110	F	299	LYS	1	0.835	0.914	9.116	-0.241	-0.241	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:182:GLY)