FMO DATABASE

FMODB ID: LJ169

Calculation Name: 1JHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JHE

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7C2

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1008405.85791
FMO2-HF: Nuclear repulsion	961243.221414
FMO2-HF: Total energy	-47162.636496
FMO2-MP2: Total energy	-47301.476517

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:75:GLY)

Summations of interaction energy for fragment #1(A:75: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.
-3.163	0.969	2.444	-3.202	-3.374	-0.019

Interaction energy analysis for fragmet #1(A:75:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.001

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	77	PRO	0	0.005	0.033	3.811	0.092	1.088	-0.005	-0.406	-0.585	0.001
4	A	78	LEU	0	-0.005	0.012	6.326	0.723	0.723	0.000	0.000	0.000	0.000
5	A	79	VAL	0	-0.013	-0.014	9.492	0.011	0.011	0.000	0.000	0.000	0.000
6	A	80	GLY	0	0.124	0.070	12.193	0.141	0.141	0.000	0.000	0.000	0.000
7	A	81	ARG	1	0.892	0.952	15.364	0.339	0.339	0.000	0.000	0.000	0.000
8	A	82	VAL	0	0.035	0.019	18.168	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	83	ALA	0	0.004	0.004	19.978	0.005	0.005	0.000	0.000	0.000	0.000
10	A	84	ALA	0	-0.031	0.006	23.127	0.009	0.009	0.000	0.000	0.000	0.000
11	A	85	GLY	0	0.003	-0.043	24.602	0.016	0.016	0.000	0.000	0.000	0.000
12	A	86	GLU	-1	-0.973	-0.970	27.839	-0.157	-0.157	0.000	0.000	0.000	0.000
13	A	87	PRO	0	-0.007	-0.005	26.143	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	88	LEU	0	0.035	0.026	22.356	0.006	0.006	0.000	0.000	0.000	0.000
15	A	89	PRO	0	0.010	0.004	24.378	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	90	ALA	0	-0.016	-0.037	19.857	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	91	GLN	0	0.004	0.014	20.229	0.008	0.008	0.000	0.000	0.000	0.000
18	A	92	TRP	0	-0.026	-0.025	14.917	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	93	HIS	0	0.028	0.005	14.210	0.069	0.069	0.000	0.000	0.000	0.000
20	A	94	ILE	0	-0.022	0.000	8.030	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	95	GLU	-1	-0.915	-0.968	10.882	-0.681	-0.681	0.000	0.000	0.000	0.000
22	A	96	GLY	0	-0.034	-0.014	8.402	0.202	0.202	0.000	0.000	0.000	0.000
23	A	97	HIS	0	-0.054	-0.031	2.839	0.895	1.654	0.170	-0.345	-0.584	0.001
24	A	98	TYR	0	-0.007	-0.001	4.181	1.071	1.257	0.000	-0.032	-0.153	0.000
25	A	99	GLN	0	-0.002	-0.019	2.499	-5.807	-3.634	2.280	-2.389	-2.065	-0.021
26	A	100	VAL	0	-0.004	-0.008	3.798	-0.197	-0.141	0.000	-0.027	-0.029	0.000
27	A	101	ASP	-1	-0.822	-0.895	4.931	1.279	1.241	-0.001	-0.003	0.042	0.000
28	A	102	PRO	0	0.016	-0.002	4.801	-0.429	-0.429	0.000	0.000	0.000	0.000
29	A	103	SER	0	-0.033	-0.047	7.322	-0.261	-0.261	0.000	0.000	0.000	0.000
30	A	104	LEU	0	-0.068	-0.010	9.761	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	105	PHE	0	-0.040	-0.004	8.966	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	106	LYS	1	0.975	0.999	13.260	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	107	PRO	0	-0.075	-0.057	15.428	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	108	ASN	0	0.083	0.037	10.094	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	109	ALA	0	-0.035	-0.001	8.815	-0.079	-0.079	0.000	0.000	0.000	0.000
36	A	110	ASP	-1	-0.839	-0.931	8.341	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	111	PHE	0	-0.062	-0.046	7.779	-0.448	-0.448	0.000	0.000	0.000	0.000
38	A	112	LEU	0	-0.014	-0.004	7.506	0.331	0.331	0.000	0.000	0.000	0.000
39	A	113	LEU	0	0.018	0.011	10.644	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	114	ARG	1	0.897	0.951	14.118	0.547	0.547	0.000	0.000	0.000	0.000
41	A	115	VAL	0	0.001	-0.007	16.133	0.027	0.027	0.000	0.000	0.000	0.000
42	A	116	SER	0	-0.040	-0.003	19.336	0.008	0.008	0.000	0.000	0.000	0.000
43	A	117	GLY	0	0.034	0.009	22.568	0.010	0.010	0.000	0.000	0.000	0.000
44	A	118	MET	0	-0.023	-0.018	24.903	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	119	SER	0	0.021	0.020	27.131	0.011	0.011	0.000	0.000	0.000	0.000
46	A	120	MET	0	0.013	0.017	23.891	0.015	0.015	0.000	0.000	0.000	0.000
47	A	121	LYS	1	0.963	0.970	25.381	0.092	0.092	0.000	0.000	0.000	0.000
48	A	122	ASP	-1	-0.884	-0.938	27.308	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	123	ILE	0	-0.072	-0.028	23.839	0.010	0.010	0.000	0.000	0.000	0.000
50	A	124	GLY	0	-0.034	-0.017	23.769	0.000	0.000	0.000	0.000	0.000	0.000
51	A	125	ILE	0	-0.034	-0.014	20.097	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	126	MET	0	-0.049	-0.032	21.640	0.015	0.015	0.000	0.000	0.000	0.000
53	A	127	ASP	-1	-0.790	-0.893	21.191	-0.267	-0.267	0.000	0.000	0.000	0.000
54	A	128	GLY	0	-0.010	-0.008	19.397	0.011	0.011	0.000	0.000	0.000	0.000
55	A	129	ASP	-1	-0.789	-0.898	17.377	-0.265	-0.265	0.000	0.000	0.000	0.000
56	A	130	LEU	0	-0.028	-0.009	10.792	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	131	LEU	0	0.004	-0.006	14.216	0.069	0.069	0.000	0.000	0.000	0.000
58	A	132	ALA	0	0.009	0.000	11.329	-0.116	-0.116	0.000	0.000	0.000	0.000
59	A	133	VAL	0	-0.001	-0.008	11.761	0.127	0.127	0.000	0.000	0.000	0.000
60	A	134	HIS	0	-0.002	0.027	12.043	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	135	LYS	1	0.890	0.919	13.341	0.417	0.417	0.000	0.000	0.000	0.000
62	A	136	THR	0	-0.017	-0.013	15.048	0.056	0.056	0.000	0.000	0.000	0.000
63	A	137	GLN	0	0.050	0.033	18.593	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	138	ASP	-1	-0.941	-0.974	21.946	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	139	VAL	0	-0.007	0.011	21.472	0.012	0.012	0.000	0.000	0.000	0.000
66	A	140	ARG	1	0.918	0.953	24.171	0.021	0.021	0.000	0.000	0.000	0.000
67	A	141	ASN	0	-0.018	-0.028	27.010	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	142	GLY	0	0.012	0.005	28.970	0.009	0.009	0.000	0.000	0.000	0.000
69	A	143	GLN	0	0.008	0.021	22.493	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	144	VAL	0	0.032	0.023	21.455	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	145	VAL	0	0.002	-0.008	21.260	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	146	VAL	0	0.041	0.033	17.497	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	147	ALA	0	-0.037	-0.029	20.808	0.008	0.008	0.000	0.000	0.000	0.000
74	A	148	ARG	1	0.850	0.922	19.084	0.333	0.333	0.000	0.000	0.000	0.000
75	A	149	ILE	0	-0.028	-0.024	24.515	0.021	0.021	0.000	0.000	0.000	0.000
76	A	150	ASP	-1	-0.898	-0.941	28.037	-0.176	-0.176	0.000	0.000	0.000	0.000
77	A	151	ASP	-1	-0.914	-0.956	25.447	-0.216	-0.216	0.000	0.000	0.000	0.000
78	A	152	ALA	0	-0.027	-0.009	24.558	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	153	VAL	0	-0.022	-0.015	20.174	0.009	0.009	0.000	0.000	0.000	0.000
80	A	154	THR	0	-0.014	-0.016	23.252	0.007	0.007	0.000	0.000	0.000	0.000
81	A	155	VAL	0	-0.006	0.003	20.873	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	156	ALA	0	0.022	-0.005	22.962	0.014	0.014	0.000	0.000	0.000	0.000
83	A	157	ARG	1	0.816	0.916	25.010	0.081	0.081	0.000	0.000	0.000	0.000
84	A	158	LEU	0	0.034	0.029	26.303	0.003	0.003	0.000	0.000	0.000	0.000
85	A	159	LYS	1	0.936	0.964	28.432	0.068	0.068	0.000	0.000	0.000	0.000
86	A	160	LYS	1	1.001	1.015	31.055	0.070	0.070	0.000	0.000	0.000	0.000
87	A	161	GLN	0	-0.030	-0.012	33.232	0.005	0.005	0.000	0.000	0.000	0.000
88	A	162	GLY	0	0.020	0.011	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	163	ASN	0	-0.027	-0.034	35.878	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	164	LYS	1	1.028	1.032	36.760	0.062	0.062	0.000	0.000	0.000	0.000
91	A	165	VAL	0	-0.025	-0.026	30.140	0.005	0.005	0.000	0.000	0.000	0.000
92	A	166	GLU	-1	-0.936	-0.970	33.287	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	167	LEU	0	-0.012	0.000	27.284	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	168	LEU	0	-0.018	-0.027	30.051	0.002	0.002	0.000	0.000	0.000	0.000
95	A	169	PRO	0	0.032	0.019	28.913	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	170	GLU	-1	-0.915	-0.963	27.268	-0.077	-0.077	0.000	0.000	0.000	0.000
97	A	171	ASN	0	0.019	-0.007	29.816	0.006	0.006	0.000	0.000	0.000	0.000
98	A	172	SER	0	-0.015	-0.013	32.207	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	173	GLU	-1	-0.938	-0.944	34.441	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	174	PHE	0	-0.044	-0.014	30.296	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	175	LYS	1	0.962	0.973	34.375	0.093	0.093	0.000	0.000	0.000	0.000
102	A	176	PRO	0	-0.011	-0.003	33.373	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	177	ILE	0	0.026	0.021	29.922	0.003	0.003	0.000	0.000	0.000	0.000
104	A	178	VAL	0	-0.034	-0.028	33.407	0.003	0.003	0.000	0.000	0.000	0.000
105	A	179	VAL	0	0.034	0.023	31.367	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	180	ASP	-1	-0.843	-0.925	34.648	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	181	LEU	0	-0.016	-0.038	32.150	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	182	ARG	1	0.850	0.941	35.201	0.062	0.062	0.000	0.000	0.000	0.000
109	A	183	GLN	0	-0.029	-0.008	37.371	0.002	0.002	0.000	0.000	0.000	0.000
110	A	184	GLN	0	-0.006	0.005	33.184	0.000	0.000	0.000	0.000	0.000	0.000
111	A	185	SER	0	-0.001	0.004	29.298	0.004	0.004	0.000	0.000	0.000	0.000
112	A	186	PHE	0	-0.003	-0.010	27.684	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	187	THR	0	0.005	0.010	22.128	0.011	0.011	0.000	0.000	0.000	0.000
114	A	188	ILE	0	-0.030	0.001	21.783	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	189	GLU	-1	-0.850	-0.930	17.858	-0.335	-0.335	0.000	0.000	0.000	0.000
116	A	190	GLY	0	0.017	-0.004	17.247	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	191	LEU	0	-0.078	-0.023	17.675	0.019	0.019	0.000	0.000	0.000	0.000
118	A	192	ALA	0	0.021	0.013	16.571	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	193	VAL	0	-0.042	-0.031	13.578	0.041	0.041	0.000	0.000	0.000	0.000
120	A	194	GLY	0	0.022	-0.006	14.401	0.051	0.051	0.000	0.000	0.000	0.000
121	A	195	VAL	0	-0.020	0.007	15.111	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	196	ILE	0	-0.003	0.017	9.725	0.055	0.055	0.000	0.000	0.000	0.000
123	A	197	ARG	1	0.860	0.927	13.982	0.115	0.115	0.000	0.000	0.000	0.000
124	A	198	ASN	0	0.002	0.003	12.591	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:GLY)