FMO DATABASE

FMODB ID: 168ZZ

Calculation Name: 4HN7-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HN7

Chain ID: A

ChEMBL ID:

UniProt ID: P37590

Base Structure: X-ray

Registration Date: 2025-07-08

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

DOI:

Apendix: None

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	163
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-575909.750122
FMO2-HF: Nuclear repulsion	541117.016843
FMO2-HF: Total energy	-34792.73328
FMO2-MP2: Total energy	-34888.476077

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:MET)

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

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.
-4.408	-0.831	0.426	-1.563	-2.439	0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.114 / q_NPA : -0.029

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].
4	A	2	GLU	-1	-0.952	-0.798	3.692	1.521	2.115	0.012	-0.305	-0.300	0.001
5	A	3	TRP	0	0.056	-0.167	3.700	-2.510	-1.392	-0.018	-0.585	-0.515	0.005
6	A	3	TRP	0	-0.115	0.129	3.673	-0.060	-0.072	0.029	0.287	-0.304	-0.001
7	A	4	LEU	0	0.142	-0.118	6.091	0.595	0.595	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.137	0.150	9.458	0.030	0.030	0.000	0.000	0.000	0.000
9	A	5	VAL	0	0.158	-0.163	9.619	-0.221	-0.221	0.000	0.000	0.000	0.000
10	A	5	VAL	0	-0.122	0.146	11.799	0.015	0.015	0.000	0.000	0.000	0.000
11	A	6	LYS	0	0.018	-0.124	12.264	0.171	0.171	0.000	0.000	0.000	0.000
12	A	6	LYS	1	0.880	1.083	12.441	0.724	0.724	0.000	0.000	0.000	0.000
13	A	7	LYS	0	0.040	-0.199	14.461	0.117	0.117	0.000	0.000	0.000	0.000
14	A	7	LYS	1	0.903	1.106	16.840	0.586	0.586	0.000	0.000	0.000	0.000
15	A	8	SER	0	0.012	0.000	16.045	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	8	SER	0	-0.036	0.046	17.580	0.023	0.023	0.000	0.000	0.000	0.000
17	A	9	CYS	0	0.112	-0.083	18.385	0.042	0.042	0.000	0.000	0.000	0.000
18	A	9	CYS	0	-0.219	0.179	20.022	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	10	CYS	0	0.095	-0.050	20.504	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	10	CYS	0	-0.131	0.063	23.522	0.002	0.002	0.000	0.000	0.000	0.000
21	A	11	ASN	0	0.215	-0.099	23.131	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	11	ASN	0	-0.054	0.109	23.086	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	12	LYS	0	0.065	-0.056	25.227	0.009	0.009	0.000	0.000	0.000	0.000
24	A	12	LYS	1	0.873	1.047	29.339	0.201	0.201	0.000	0.000	0.000	0.000
25	A	13	GLN	0	0.048	-0.083	28.409	0.011	0.011	0.000	0.000	0.000	0.000
26	A	13	GLN	0	-0.077	0.086	29.881	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	14	ASP	0	0.011	-0.092	24.785	0.022	0.022	0.000	0.000	0.000	0.000
28	A	14	ASP	-1	-0.911	-0.832	23.771	-0.275	-0.275	0.000	0.000	0.000	0.000
29	A	15	ASN	0	0.172	-0.101	22.294	0.006	0.006	0.000	0.000	0.000	0.000
30	A	15	ASN	0	-0.206	0.027	21.237	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	16	ARG	0	-0.005	-0.103	19.494	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	16	ARG	1	0.887	1.074	19.672	0.296	0.296	0.000	0.000	0.000	0.000
33	A	17	HIS	0	0.094	-0.097	18.289	0.049	0.049	0.000	0.000	0.000	0.000
34	A	17	HIS	0	-0.067	0.092	17.314	0.012	0.012	0.000	0.000	0.000	0.000
35	A	18	VAL	0	0.128	-0.091	17.023	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	18	VAL	0	-0.077	0.143	17.198	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	19	LEU	0	-0.060	-0.178	13.903	0.097	0.097	0.000	0.000	0.000	0.000
38	A	19	LEU	0	-0.023	0.133	12.802	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	20	MET	0	0.140	-0.050	13.436	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	20	MET	0	-0.176	0.070	13.965	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	21	LEU	0	0.010	-0.189	9.283	0.250	0.250	0.000	0.000	0.000	0.000
42	A	21	LEU	0	-0.017	0.173	8.114	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	22	CYS	0	0.071	-0.078	8.540	0.024	0.024	0.000	0.000	0.000	0.000
44	A	22	CYS	0	-0.196	0.064	9.360	0.236	0.236	0.000	0.000	0.000	0.000
45	A	23	ASP	0	0.153	-0.066	5.235	0.164	0.153	-0.002	-0.003	0.016	0.000
46	A	23	ASP	-1	-0.836	-0.832	4.263	-2.794	-2.656	0.000	-0.017	-0.121	0.000
47	A	24	ALA	0	0.111	-0.134	5.819	0.534	0.534	0.000	0.000	0.000	0.000
48	A	24	ALA	0	-0.084	0.142	6.393	0.115	0.115	0.000	0.000	0.000	0.000
49	A	25	GLY	0	0.013	-0.084	7.749	0.232	0.232	0.000	0.000	0.000	0.000
50	A	26	GLY	0	-0.081	-0.048	8.790	0.185	0.185	0.000	0.000	0.000	0.000
51	A	27	ALA	0	0.080	0.002	9.654	0.170	0.170	0.000	0.000	0.000	0.000
52	A	27	ALA	0	-0.076	0.101	9.344	0.011	0.011	0.000	0.000	0.000	0.000
53	A	28	ILE	0	0.055	-0.144	8.026	0.350	0.350	0.000	0.000	0.000	0.000
54	A	28	ILE	0	-0.078	0.138	6.575	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	29	LYS	0	0.049	-0.113	8.562	-0.373	-0.373	0.000	0.000	0.000	0.000
56	A	29	LYS	1	0.860	1.069	11.497	1.062	1.062	0.000	0.000	0.000	0.000
57	A	30	MET	0	0.054	-0.122	9.745	0.189	0.189	0.000	0.000	0.000	0.000
58	A	30	MET	0	-0.058	0.115	7.893	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	31	ILE	0	0.099	-0.121	10.916	0.005	0.005	0.000	0.000	0.000	0.000
60	A	31	ILE	0	-0.080	0.133	14.762	0.020	0.020	0.000	0.000	0.000	0.000
61	A	32	ALA	0	0.090	-0.111	11.935	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	32	ALA	0	-0.089	0.114	11.130	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	33	GLU	0	0.158	-0.102	13.270	0.032	0.032	0.000	0.000	0.000	0.000
64	A	33	GLU	-1	-1.021	-0.803	16.765	-0.500	-0.500	0.000	0.000	0.000	0.000
65	A	34	VAL	0	-0.014	-0.108	14.264	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	34	VAL	0	-0.038	0.085	12.502	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	35	LYS	0	0.197	-0.097	15.213	0.048	0.048	0.000	0.000	0.000	0.000
68	A	35	LYS	1	0.773	1.054	17.178	0.236	0.236	0.000	0.000	0.000	0.000
69	A	36	SER	0	-0.021	-0.119	16.099	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	36	SER	0	0.002	0.084	16.075	0.003	0.003	0.000	0.000	0.000	0.000
71	A	37	ASP	0	0.075	-0.085	17.816	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	37	ASP	-1	-0.974	-0.831	20.710	-0.115	-0.115	0.000	0.000	0.000	0.000
73	A	38	PHE	0	0.044	-0.133	18.813	0.022	0.022	0.000	0.000	0.000	0.000
74	A	38	PHE	0	-0.082	0.102	17.922	0.011	0.011	0.000	0.000	0.000	0.000
75	A	39	ALA	0	0.139	-0.086	18.715	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	39	ALA	0	-0.096	0.115	21.112	0.005	0.005	0.000	0.000	0.000	0.000
77	A	40	VAL	0	0.013	-0.114	15.763	0.049	0.049	0.000	0.000	0.000	0.000
78	A	40	VAL	0	-0.104	0.116	14.448	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	41	LYS	0	0.092	-0.164	16.963	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	41	LYS	1	0.858	1.120	18.925	0.370	0.370	0.000	0.000	0.000	0.000
81	A	42	VAL	0	0.063	-0.074	16.022	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	42	VAL	0	-0.073	0.072	17.053	0.009	0.009	0.000	0.000	0.000	0.000
83	A	43	GLY	0	-0.029	-0.137	15.043	0.075	0.075	0.000	0.000	0.000	0.000
84	A	44	ASP	0	0.161	0.023	13.723	0.063	0.063	0.000	0.000	0.000	0.000
85	A	44	ASP	-1	-0.955	-0.813	13.525	-0.347	-0.347	0.000	0.000	0.000	0.000
86	A	45	LEU	0	0.214	-0.119	9.717	-0.298	-0.298	0.000	0.000	0.000	0.000
87	A	45	LEU	0	-0.127	0.124	7.357	0.025	0.025	0.000	0.000	0.000	0.000
88	A	46	LEU	0	0.009	-0.129	8.332	0.385	0.385	0.000	0.000	0.000	0.000
89	A	46	LEU	0	-0.081	0.118	7.850	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	47	SER	0	0.024	-0.106	5.637	-1.113	-1.113	0.000	0.000	0.000	0.000
91	A	47	SER	0	-0.023	0.105	6.937	0.105	0.105	0.000	0.000	0.000	0.000
92	A	48	PRO	0	-0.006	-0.098	2.631	-2.552	-0.978	0.408	-0.910	-1.072	0.008
93	A	49	LEU	0	0.056	-0.011	5.241	0.619	0.681	-0.002	-0.001	-0.059	0.000
94	A	49	LEU	0	-0.080	0.063	9.825	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	50	GLN	0	0.112	-0.058	8.494	0.292	0.292	0.000	0.000	0.000	0.000
96	A	50	GLN	0	-0.141	0.091	10.862	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	51	ASN	0	0.072	-0.103	7.784	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	51	ASN	0	-0.084	0.073	10.935	0.159	0.159	0.000	0.000	0.000	0.000
99	A	52	ALA	0	0.138	-0.109	8.036	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	52	ALA	0	-0.073	0.131	10.563	0.000	0.000	0.000	0.000	0.000	0.000
101	A	53	LEU	0	0.127	-0.101	9.208	-0.145	-0.145	0.000	0.000	0.000	0.000
102	A	53	LEU	0	-0.155	0.096	10.771	0.024	0.024	0.000	0.000	0.000	0.000
103	A	54	TYR	0	0.063	-0.079	8.053	0.309	0.309	0.000	0.000	0.000	0.000
104	A	54	TYR	0	-0.070	0.092	3.949	-0.461	-0.347	-0.001	-0.029	-0.084	0.000
105	A	55	CYS	0	0.140	-0.078	8.827	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	55	CYS	0	-0.166	0.093	9.521	0.081	0.081	0.000	0.000	0.000	0.000
107	A	56	ILE	0	0.116	-0.107	10.192	-0.132	-0.132	0.000	0.000	0.000	0.000
108	A	56	ILE	0	-0.070	0.112	13.232	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	57	ASN	0	0.037	-0.118	11.921	0.107	0.107	0.000	0.000	0.000	0.000
110	A	57	ASN	0	-0.063	0.108	13.765	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	58	ARG	0	0.150	-0.086	11.501	0.040	0.040	0.000	0.000	0.000	0.000
112	A	58	ARG	1	0.759	1.044	8.065	-1.593	-1.593	0.000	0.000	0.000	0.000
113	A	59	GLU	0	0.135	-0.166	12.379	0.132	0.132	0.000	0.000	0.000	0.000
114	A	59	GLU	-1	-1.030	-0.820	15.785	0.054	0.054	0.000	0.000	0.000	0.000
115	A	60	LYS	0	0.102	-0.109	13.442	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	60	LYS	1	0.889	1.079	12.396	-0.911	-0.911	0.000	0.000	0.000	0.000
117	A	61	LEU	0	0.077	-0.114	14.484	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	61	LEU	0	-0.074	0.127	18.718	0.000	0.000	0.000	0.000	0.000	0.000
119	A	62	HIS	0	0.010	-0.107	15.843	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	62	HIS	1	0.779	1.071	15.903	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	63	THR	0	0.165	-0.083	13.334	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	63	THR	0	-0.059	0.090	13.646	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	64	VAL	0	-0.010	-0.093	12.451	0.022	0.022	0.000	0.000	0.000	0.000
124	A	64	VAL	0	-0.023	0.099	11.263	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	65	LYS	0	0.145	-0.058	11.815	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	65	LYS	1	0.858	1.049	14.367	0.160	0.160	0.000	0.000	0.000	0.000
127	A	66	VAL	0	0.107	-0.149	10.992	0.042	0.042	0.000	0.000	0.000	0.000
128	A	66	VAL	0	-0.061	0.133	9.070	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	67	LEU	0	0.010	-0.134	12.268	0.049	0.049	0.000	0.000	0.000	0.000
130	A	67	LEU	0	-0.112	0.117	16.223	0.027	0.027	0.000	0.000	0.000	0.000
131	A	68	SER	0	-0.002	-0.119	14.510	0.055	0.055	0.000	0.000	0.000	0.000
132	A	68	SER	0	0.016	0.105	16.388	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	69	ALA	0	0.100	-0.121	11.627	0.016	0.016	0.000	0.000	0.000	0.000
134	A	69	ALA	0	-0.086	0.117	11.131	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	70	SER	0	-0.006	-0.067	13.111	0.046	0.046	0.000	0.000	0.000	0.000
136	A	70	SER	0	-0.020	0.109	15.494	0.003	0.003	0.000	0.000	0.000	0.000
137	A	71	SER	0	0.138	-0.038	12.293	-0.185	-0.185	0.000	0.000	0.000	0.000
138	A	71	SER	0	-0.020	0.073	12.713	0.040	0.040	0.000	0.000	0.000	0.000
139	A	72	TYR	0	-0.004	-0.104	13.274	0.112	0.112	0.000	0.000	0.000	0.000
140	A	72	TYR	0	-0.049	0.069	13.883	0.019	0.019	0.000	0.000	0.000	0.000
141	A	73	SER	0	0.008	-0.116	15.196	0.009	0.009	0.000	0.000	0.000	0.000
142	A	73	SER	0	0.033	0.165	19.262	0.035	0.035	0.000	0.000	0.000	0.000
143	A	74	PRO	0	-0.015	-0.130	18.849	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	75	ASP	0	0.091	0.031	21.325	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	75	ASP	-1	-0.968	-0.862	23.817	-0.356	-0.356	0.000	0.000	0.000	0.000
146	A	76	GLU	0	0.141	-0.124	19.818	0.044	0.044	0.000	0.000	0.000	0.000
147	A	76	GLU	-1	-0.980	-0.854	18.087	-0.594	-0.594	0.000	0.000	0.000	0.000
148	A	77	TRP	0	0.099	-0.018	19.426	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	77	TRP	0	-0.018	0.064	17.051	0.020	0.020	0.000	0.000	0.000	0.000
150	A	78	GLU	0	0.081	-0.115	20.124	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	78	GLU	-1	-0.990	-0.839	24.771	-0.356	-0.356	0.000	0.000	0.000	0.000
152	A	79	ARG	0	0.024	-0.153	23.629	0.032	0.032	0.000	0.000	0.000	0.000
153	A	79	ARG	1	0.846	1.065	22.834	0.392	0.392	0.000	0.000	0.000	0.000
154	A	80	GLN	0	0.038	-0.111	20.169	0.045	0.045	0.000	0.000	0.000	0.000
155	A	80	GLN	0	-0.121	0.081	18.627	0.020	0.020	0.000	0.000	0.000	0.000
156	A	81	CYS	0	0.100	-0.097	21.670	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	82	LYS	0	0.039	-0.069	23.143	0.025	0.025	0.000	0.000	0.000	0.000
158	A	82	LYS	1	0.821	0.999	26.227	0.308	0.308	0.000	0.000	0.000	0.000
159	A	83	VAL	0	0.020	-0.104	24.427	0.028	0.028	0.000	0.000	0.000	0.000
160	A	83	VAL	0	-0.040	0.098	22.372	0.001	0.001	0.000	0.000	0.000	0.000
161	A	84	ALA	0	0.082	-0.058	23.094	0.021	0.021	0.000	0.000	0.000	0.000
162	A	84	ALA	0	-0.104	0.077	22.190	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	85	GLY	0	-0.045	-0.108	23.947	0.033	0.033	0.000	0.000	0.000	0.000

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