FMO DATABASE

FMODB ID: N1J3Q

Calculation Name: 1HJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HJR

Chain ID: A

ChEMBL ID:

UniProt ID: P0A814

Base Structure: X-ray

Registration Date: 2023-06-19

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1432131.797104
FMO2-HF: Nuclear repulsion	1372733.593603
FMO2-HF: Total energy	-59398.2035
FMO2-MP2: Total energy	-59572.152817

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:1:ALA)

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

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.
-18.504	-8.505	4.435	-6.925	-7.508	-0.052

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / 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	3	ILE	0	0.029	0.020	3.738	-1.893	0.828	-0.027	-1.512	-1.183	0.003
4	A	4	LEU	0	0.055	0.031	6.565	-0.369	-0.369	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.009	0.014	10.113	0.065	0.065	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.079	-0.047	13.065	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.888	-0.949	16.404	0.144	0.144	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.022	-0.054	19.224	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.021	0.024	22.240	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.091	-0.040	25.876	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.948	0.962	28.750	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.040	-0.027	24.949	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.058	0.073	20.142	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.015	-0.007	20.250	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.077	0.041	14.677	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.032	-0.023	13.859	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.012	0.022	8.144	0.075	0.075	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.043	-0.041	7.522	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.931	0.974	3.961	0.473	0.811	0.007	-0.118	-0.226	0.000
20	A	20	GLN	0	0.011	0.011	3.298	0.621	1.909	0.047	-0.441	-0.895	0.001
21	A	21	VAL	0	-0.034	-0.031	2.823	-1.636	-0.247	0.338	-0.608	-1.119	-0.006
22	A	22	GLY	0	0.089	0.040	5.084	-0.100	-0.098	-0.001	-0.002	0.002	0.000
23	A	23	ARG	1	0.899	0.928	7.358	-0.379	-0.379	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.028	0.022	8.098	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.002	-0.001	7.147	0.121	0.121	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.059	-0.025	7.935	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.066	0.025	8.768	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.027	0.001	7.006	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.056	0.024	11.410	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.053	-0.021	13.977	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.035	0.028	16.614	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.045	-0.037	19.786	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.082	0.077	20.594	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.918	0.934	23.194	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.049	0.029	26.334	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.884	0.942	28.133	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.048	0.008	31.362	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.904	-0.941	33.883	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.825	-0.920	35.388	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.005	-0.029	32.118	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.027	0.002	32.263	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.047	0.010	31.416	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.844	0.957	29.788	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.017	0.018	27.551	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	1.002	1.009	25.926	0.055	0.055	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.005	-0.007	25.736	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.062	-0.017	22.488	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.001	0.002	21.718	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.026	0.029	20.939	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.103	0.060	20.210	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.020	-0.034	16.438	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.003	-0.034	16.220	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.988	-0.984	16.252	-0.121	-0.121	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.047	-0.022	13.017	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.011	0.003	11.574	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.017	-0.005	11.359	-0.094	-0.094	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.028	-0.011	12.463	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.070	-0.051	9.843	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.030	-0.001	7.331	-0.297	-0.297	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.042	-0.044	6.016	-0.350	-0.350	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.847	-0.902	2.289	-13.245	-9.789	3.946	-3.950	-3.451	-0.052
62	A	62	TYR	0	-0.028	-0.031	2.859	-0.881	-0.076	0.125	-0.294	-0.636	0.002
63	A	63	PHE	0	0.067	0.010	6.954	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.031	-0.017	10.426	0.057	0.057	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.022	-0.006	12.259	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.851	-0.918	16.061	0.223	0.223	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.064	-0.052	18.640	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.005	0.000	21.387	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.009	0.003	24.867	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.056	-0.018	27.682	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.059	0.012	29.679	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.973	0.980	32.307	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.017	0.031	35.091	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.047	-0.002	34.958	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.867	-0.927	36.721	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.076	-0.050	33.283	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.046	0.034	31.284	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.068	0.038	30.543	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.899	0.951	31.783	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.039	-0.031	25.122	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.046	0.020	26.404	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.029	-0.013	26.812	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.026	0.017	25.404	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.928	0.950	21.137	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.015	0.020	21.647	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.046	-0.043	22.581	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.013	-0.026	19.202	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.010	0.004	17.544	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.020	0.012	17.584	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.037	-0.023	18.406	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.007	0.009	13.580	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.014	-0.002	14.749	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.007	-0.017	16.586	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.086	-0.024	13.829	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.950	-0.963	13.446	-0.342	-0.342	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.049	-0.018	8.985	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.007	0.016	8.391	0.090	0.090	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.012	-0.019	10.333	0.088	0.088	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.031	-0.022	9.334	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.847	-0.925	13.582	0.154	0.154	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.048	-0.047	11.062	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.055	0.041	17.498	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.078	0.026	20.647	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.942	0.953	22.133	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.038	0.007	17.556	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.054	0.070	17.582	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.894	0.950	18.663	-0.153	-0.153	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.018	0.003	20.707	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.063	-0.034	14.668	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.018	0.001	16.981	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.044	-0.027	18.610	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.013	0.034	21.793	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.033	-0.017	23.420	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.057	0.022	24.556	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.087	-0.065	25.953	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.009	0.012	25.394	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.865	-0.927	27.516	0.099	0.099	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.981	0.966	24.710	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.050	0.029	25.173	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.040	0.011	25.753	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.036	0.031	20.585	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.012	-0.016	20.903	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.033	0.007	21.900	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.026	-0.044	19.102	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.008	-0.001	16.421	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.879	0.911	17.079	-0.098	-0.098	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.061	0.016	19.264	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.038	0.022	14.171	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.016	0.013	11.501	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.898	0.911	14.687	-0.219	-0.219	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.051	0.007	16.711	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.002	0.004	19.329	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.023	-0.015	20.974	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.028	-0.004	22.903	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.058	-0.007	23.856	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.035	0.027	21.346	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.042	-0.025	24.846	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.765	-0.924	23.089	0.108	0.108	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.002	0.027	18.679	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.016	-0.008	18.332	0.022	0.022	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.904	-0.957	18.675	0.173	0.173	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.001	0.009	15.659	0.021	0.021	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.037	-0.015	13.180	0.057	0.057	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.017	0.018	13.583	0.097	0.097	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.001	0.037	13.922	0.061	0.061	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.054	0.026	9.988	0.070	0.070	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.010	-0.025	9.852	0.278	0.278	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.026	-0.028	11.383	0.053	0.053	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.064	0.087	6.671	-0.235	-0.235	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.049	-0.029	7.080	0.367	0.367	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.035	0.022	8.249	-0.100	-0.100	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.049	-0.026	11.509	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.032	-0.016	7.292	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.121	-0.050	8.238	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.063	0.011	10.466	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.041	-0.005	13.992	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.015	-0.002	11.869	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.039	0.032	15.248	-0.028	-0.028	0.000	0.000	0.000	0.000

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