FMO DATABASE

FMODB ID: J37M9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1432903.77296
FMO2-HF: Nuclear repulsion	1373503.482691
FMO2-HF: Total energy	-59400.29027
FMO2-MP2: Total energy	-59574.044246

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.
-22.966	-15.952	9.151	-7.602	-8.563	-0.078

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 : -0.074 / q_NPA : -0.037

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	0.019	0.021	3.795	-1.462	0.861	-0.019	-1.209	-1.094	0.002
4	A	4	LEU	0	0.057	0.035	6.456	-0.325	-0.325	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.011	0.013	9.997	0.071	0.071	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.070	-0.051	12.959	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.919	-0.967	16.295	0.128	0.128	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.038	-0.040	19.088	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.084	0.041	22.134	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.071	-0.033	25.768	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.955	0.970	28.642	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.036	-0.028	24.958	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.041	0.036	20.058	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.003	0.013	20.200	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.075	0.037	14.976	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.023	-0.016	13.859	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.007	0.025	8.369	0.072	0.072	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.062	-0.037	7.328	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.965	0.979	3.915	0.372	0.672	0.003	-0.099	-0.204	0.000
20	A	20	GLN	0	-0.003	0.006	3.236	0.693	1.749	0.035	-0.346	-0.745	0.001
21	A	21	VAL	0	-0.013	-0.017	2.793	-1.283	0.002	0.392	-0.662	-1.015	-0.007
22	A	22	GLY	0	0.094	0.043	5.103	-0.212	-0.202	-0.001	-0.002	-0.008	0.000
23	A	23	ARG	1	0.895	0.928	7.359	-0.573	-0.573	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.032	0.015	8.096	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.006	-0.002	7.114	0.163	0.163	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.038	-0.015	7.886	-0.162	-0.162	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.054	0.005	8.727	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.018	0.000	7.105	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.065	0.027	11.620	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.022	0.003	13.993	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.010	0.013	16.661	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.024	-0.029	19.839	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.061	0.069	21.285	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.928	0.940	23.618	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.040	0.016	26.464	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.903	0.954	28.337	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.069	0.025	31.628	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.890	-0.933	34.088	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.772	-0.884	35.616	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.002	-0.002	32.110	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.011	-0.004	32.161	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.015	-0.024	31.444	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.805	0.921	29.756	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.004	0.005	27.435	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	1.005	1.017	25.980	0.073	0.073	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.002	-0.011	26.004	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.061	-0.020	22.285	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.014	0.016	21.576	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.046	0.006	21.141	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.107	0.064	20.767	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.022	-0.039	16.525	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.008	-0.012	16.570	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.995	-0.989	16.778	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.037	-0.025	13.908	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.007	0.004	11.978	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.009	0.010	11.893	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.059	-0.021	13.027	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.070	-0.051	10.495	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.040	0.001	6.501	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.052	-0.037	6.630	-0.341	-0.341	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.824	-0.895	1.986	-18.121	-17.062	8.479	-4.869	-4.669	-0.077
62	A	62	TYR	0	-0.026	-0.035	2.736	-0.945	0.036	0.262	-0.415	-0.828	0.003
63	A	63	PHE	0	0.050	0.016	6.880	-0.083	-0.083	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.030	-0.020	10.339	0.072	0.072	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.001	0.004	12.176	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.802	-0.900	15.976	0.242	0.242	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.059	-0.056	18.562	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.014	-0.008	21.320	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.022	0.009	24.793	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.060	-0.024	27.617	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.052	0.010	29.613	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.969	0.979	32.227	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.009	0.020	35.012	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.052	0.006	34.871	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.891	-0.927	36.635	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.005	-0.029	32.737	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.014	0.029	31.201	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.060	0.030	30.456	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.832	0.918	31.692	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.018	-0.016	25.359	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.044	0.017	26.311	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.014	0.009	26.727	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.037	0.024	25.270	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.850	0.921	20.023	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.028	0.018	21.561	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.053	-0.047	22.501	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.006	-0.017	18.984	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.003	-0.002	17.468	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.023	0.009	17.511	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.037	-0.021	18.348	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.010	0.011	13.562	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.009	0.001	14.685	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.008	-0.029	16.538	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.089	-0.031	14.254	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.943	-0.957	13.446	-0.406	-0.406	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.027	-0.010	8.801	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.021	0.017	8.429	0.111	0.111	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.018	-0.031	10.282	0.083	0.083	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.030	-0.019	9.491	0.030	0.030	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.772	-0.880	13.534	0.149	0.149	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.029	-0.030	11.073	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.061	0.044	17.498	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.063	0.029	20.647	0.021	0.021	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.969	0.966	22.133	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.054	0.024	17.878	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.032	0.054	17.408	0.022	0.022	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.827	0.918	18.663	-0.186	-0.186	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.022	-0.021	20.877	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.042	-0.025	14.731	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.024	-0.002	16.847	0.023	0.023	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.035	-0.022	18.498	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.018	0.038	21.734	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.016	-0.011	23.326	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.040	0.012	24.556	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.087	-0.065	25.953	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.003	0.015	25.360	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.783	-0.873	27.516	0.109	0.109	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.897	0.914	24.237	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.031	0.025	25.068	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.044	0.013	25.887	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.036	0.028	20.429	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.051	-0.050	20.800	0.016	0.016	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.016	0.008	21.810	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.003	-0.018	19.160	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.012	0.004	16.230	0.025	0.025	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.816	0.881	16.997	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.033	0.004	19.199	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.015	0.018	14.511	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.006	0.021	11.037	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.850	0.879	14.623	-0.285	-0.285	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.041	0.000	16.332	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.000	0.011	19.281	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.017	-0.020	20.896	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.009	-0.010	22.854	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.036	0.003	23.794	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.020	0.017	21.756	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.046	-0.026	24.880	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.711	-0.875	22.554	0.108	0.108	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.010	0.024	18.662	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.020	0.009	18.332	0.021	0.021	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.863	-0.936	18.616	0.179	0.179	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.007	0.013	15.878	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.000	-0.010	13.203	0.058	0.058	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.024	0.020	13.527	0.104	0.104	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.017	0.024	14.244	0.069	0.069	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.063	0.035	9.992	0.075	0.075	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.000	-0.033	9.852	0.308	0.308	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.032	-0.029	11.383	0.083	0.083	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.075	0.078	6.761	-0.297	-0.297	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.054	-0.018	7.295	0.365	0.365	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.041	0.017	8.249	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.038	-0.007	11.668	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.029	-0.017	7.410	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.138	-0.072	8.178	-0.118	-0.118	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.036	-0.035	10.601	-0.155	-0.155	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.021	0.021	14.114	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.021	-0.006	11.844	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.046	0.037	15.313	-0.035	-0.035	0.000	0.000	0.000	0.000

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