FMO DATABASE

FMODB ID: QN38Y

Calculation Name: 4HRS-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HRS

Chain ID: A

ChEMBL ID:

UniProt ID: D4GZE7

Base Structure: X-ray

Registration Date: 2025-07-10

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	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	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-316790.702011
FMO2-HF: Nuclear repulsion	292101.652873
FMO2-HF: Total energy	-24689.049138
FMO2-MP2: Total energy	-24762.110384

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-14.164	-9.82	3.223	-3.583	-3.984	-0.028

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.007

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	1	ARG	1	0.690	0.963	4.792	3.028	3.218	-0.001	-0.074	-0.116	0.000
4	A	2	ASN	0	0.084	-0.095	3.630	-0.827	0.755	-0.003	-0.797	-0.782	0.003
5	A	2	ASN	0	-0.159	0.045	5.220	-0.208	-0.208	0.000	0.000	0.000	0.000
6	A	3	VAL	0	0.035	-0.105	3.650	1.117	1.737	0.019	-0.306	-0.332	-0.002
7	A	3	VAL	0	-0.046	0.125	2.320	-0.704	-0.402	0.924	-0.513	-0.713	0.000
8	A	4	THR	0	0.093	-0.073	4.595	-0.385	-0.335	-0.001	-0.015	-0.034	0.000
9	A	4	THR	0	-0.108	0.018	8.337	0.217	0.217	0.000	0.000	0.000	0.000
10	A	5	VAL	0	0.030	-0.110	8.097	0.121	0.121	0.000	0.000	0.000	0.000
11	A	5	VAL	0	-0.078	0.116	8.545	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	6	GLU	0	0.118	-0.106	10.411	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	6	GLU	-1	-1.015	-0.864	13.663	0.260	0.260	0.000	0.000	0.000	0.000
14	A	7	VAL	0	0.027	-0.134	13.798	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	7	VAL	0	-0.039	0.150	15.471	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	8	VAL	0	0.125	-0.086	16.628	0.025	0.025	0.000	0.000	0.000	0.000
17	A	8	VAL	0	-0.125	0.075	17.284	0.001	0.001	0.000	0.000	0.000	0.000
18	A	9	GLY	0	-0.092	-0.146	19.019	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	10	GLU	0	0.036	0.015	20.127	0.006	0.006	0.000	0.000	0.000	0.000
20	A	10	GLU	-1	-1.046	-0.895	19.996	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	11	GLU	0	0.018	-0.109	18.351	0.039	0.039	0.000	0.000	0.000	0.000
22	A	11	GLU	-1	-0.935	-0.851	17.149	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	12	THR	0	0.056	-0.101	14.417	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	12	THR	0	-0.041	0.063	12.949	0.036	0.036	0.000	0.000	0.000	0.000
25	A	13	SER	0	-0.076	-0.112	12.771	0.054	0.054	0.000	0.000	0.000	0.000
26	A	13	SER	0	0.004	0.094	13.358	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	14	GLU	0	0.082	-0.095	9.009	0.042	0.042	0.000	0.000	0.000	0.000
28	A	14	GLU	-1	-0.932	-0.819	7.880	0.618	0.618	0.000	0.000	0.000	0.000
29	A	15	VAL	0	0.011	-0.130	7.886	0.073	0.073	0.000	0.000	0.000	0.000
30	A	15	VAL	0	-0.044	0.139	8.293	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	16	ALA	0	0.175	-0.059	6.585	-0.533	-0.533	0.000	0.000	0.000	0.000
32	A	16	ALA	0	-0.142	0.063	8.941	0.079	0.079	0.000	0.000	0.000	0.000
33	A	17	VAL	0	0.000	-0.132	6.039	0.667	0.667	0.000	0.000	0.000	0.000
34	A	17	VAL	0	-0.069	0.114	4.159	0.036	0.115	-0.001	-0.024	-0.054	0.000
35	A	18	ASP	0	0.137	-0.082	6.326	-1.160	-1.160	0.000	0.000	0.000	0.000
36	A	18	ASP	-1	-0.924	-0.818	10.318	-1.529	-1.529	0.000	0.000	0.000	0.000
37	A	19	ASP	0	0.060	-0.088	7.213	-0.665	-0.665	0.000	0.000	0.000	0.000
38	A	19	ASP	-1	-1.020	-0.888	8.124	-2.020	-2.020	0.000	0.000	0.000	0.000
39	A	20	ASP	0	0.003	-0.128	8.249	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	20	ASP	-1	-1.004	-0.875	12.029	-1.224	-1.224	0.000	0.000	0.000	0.000
41	A	21	GLY	0	-0.037	-0.107	8.774	0.301	0.301	0.000	0.000	0.000	0.000
42	A	22	THR	0	-0.012	-0.016	8.949	-0.225	-0.225	0.000	0.000	0.000	0.000
43	A	22	THR	0	-0.052	0.052	12.272	0.096	0.096	0.000	0.000	0.000	0.000
44	A	23	TYR	0	0.190	-0.052	10.041	-0.153	-0.153	0.000	0.000	0.000	0.000
45	A	23	TYR	0	-0.135	0.069	8.322	0.082	0.082	0.000	0.000	0.000	0.000
46	A	24	ALA	0	0.146	-0.083	10.952	0.048	0.048	0.000	0.000	0.000	0.000
47	A	24	ALA	0	-0.087	0.093	14.874	0.013	0.013	0.000	0.000	0.000	0.000
48	A	25	ASP	0	0.015	-0.118	11.893	0.164	0.164	0.000	0.000	0.000	0.000
49	A	25	ASP	-1	-0.871	-0.786	10.883	-1.051	-1.051	0.000	0.000	0.000	0.000
50	A	26	LEU	0	0.041	-0.101	9.694	0.006	0.006	0.000	0.000	0.000	0.000
51	A	26	LEU	0	-0.059	0.086	6.456	0.016	0.016	0.000	0.000	0.000	0.000
52	A	27	VAL	0	0.102	-0.082	10.627	0.082	0.082	0.000	0.000	0.000	0.000
53	A	27	VAL	0	-0.133	0.078	13.577	0.011	0.011	0.000	0.000	0.000	0.000
54	A	28	ARG	0	0.113	-0.065	14.168	0.074	0.074	0.000	0.000	0.000	0.000
55	A	28	ARG	1	0.776	0.996	15.171	0.636	0.636	0.000	0.000	0.000	0.000
56	A	29	ALA	0	0.043	-0.074	12.439	0.100	0.100	0.000	0.000	0.000	0.000
57	A	29	ALA	0	-0.064	0.085	11.868	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	30	VAL	0	-0.040	-0.112	13.920	0.016	0.016	0.000	0.000	0.000	0.000
59	A	30	VAL	0	-0.095	0.076	12.768	0.006	0.006	0.000	0.000	0.000	0.000
60	A	31	ASP	0	0.094	-0.081	15.444	0.049	0.049	0.000	0.000	0.000	0.000
61	A	31	ASP	-1	-1.060	-0.887	19.427	-0.314	-0.314	0.000	0.000	0.000	0.000
62	A	32	LEU	0	0.100	-0.093	17.770	0.048	0.048	0.000	0.000	0.000	0.000
63	A	32	LEU	0	-0.072	0.095	17.388	0.004	0.004	0.000	0.000	0.000	0.000
64	A	33	SER	0	0.066	-0.102	18.679	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	33	SER	0	-0.077	0.039	21.793	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	34	PRO	0	-0.026	-0.113	16.676	0.027	0.027	0.000	0.000	0.000	0.000
67	A	35	HIS	0	0.100	0.057	18.728	0.018	0.018	0.000	0.000	0.000	0.000
68	A	35	HIS	0	-0.092	0.072	23.178	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	36	GLU	0	-0.045	-0.171	21.650	0.025	0.025	0.000	0.000	0.000	0.000
70	A	36	GLU	-1	-0.944	-0.833	21.960	-0.197	-0.197	0.000	0.000	0.000	0.000
71	A	37	VAL	0	-0.019	-0.107	18.891	0.034	0.034	0.000	0.000	0.000	0.000
72	A	37	VAL	0	-0.027	0.123	17.082	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	38	THR	0	0.062	-0.068	18.624	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	38	THR	0	-0.043	0.039	18.151	0.013	0.013	0.000	0.000	0.000	0.000
75	A	39	VAL	0	0.046	-0.106	13.900	0.047	0.047	0.000	0.000	0.000	0.000
76	A	39	VAL	0	-0.029	0.146	11.808	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	40	LEU	0	0.046	-0.131	14.006	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	40	LEU	0	-0.076	0.088	15.061	0.009	0.009	0.000	0.000	0.000	0.000
79	A	41	VAL	0	0.124	-0.089	11.296	0.030	0.030	0.000	0.000	0.000	0.000
80	A	41	VAL	0	-0.061	0.140	9.742	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	42	ASP	0	0.090	-0.112	12.081	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	42	ASP	-1	-1.010	-0.831	12.364	0.822	0.822	0.000	0.000	0.000	0.000
83	A	43	GLY	0	0.008	-0.119	14.033	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	44	ARG	0	-0.019	-0.043	15.919	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	44	ARG	1	0.833	1.039	16.356	-0.110	-0.110	0.000	0.000	0.000	0.000
86	A	45	PRO	0	0.007	-0.081	15.520	0.006	0.006	0.000	0.000	0.000	0.000
87	A	46	VAL	0	0.012	-0.042	13.611	0.047	0.047	0.000	0.000	0.000	0.000
88	A	46	VAL	0	-0.041	0.141	11.827	0.001	0.001	0.000	0.000	0.000	0.000
89	A	47	PRO	0	-0.040	-0.120	15.142	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	48	GLU	0	0.138	0.006	14.573	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	48	GLU	-1	-0.958	-0.846	16.043	-0.395	-0.395	0.000	0.000	0.000	0.000
92	A	49	ASP	0	0.019	-0.103	14.159	-0.128	-0.128	0.000	0.000	0.000	0.000
93	A	49	ASP	-1	-0.963	-0.863	17.118	-0.391	-0.391	0.000	0.000	0.000	0.000
94	A	50	GLN	0	0.091	-0.090	13.119	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	50	GLN	0	-0.141	0.057	10.681	0.112	0.112	0.000	0.000	0.000	0.000
96	A	51	SER	0	0.062	-0.079	10.160	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	51	SER	0	-0.051	0.048	9.000	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	52	VAL	0	0.026	-0.115	6.020	0.666	0.666	0.000	0.000	0.000	0.000
99	A	52	VAL	0	-0.049	0.121	4.120	-0.103	-0.052	-0.001	-0.008	-0.042	0.000
100	A	53	GLU	0	0.086	-0.111	5.490	0.307	0.307	0.000	0.000	0.000	0.000
101	A	53	GLU	-1	-0.950	-0.795	2.172	-11.231	-9.761	2.287	-1.846	-1.911	-0.029
102	A	54	VAL	0	0.050	-0.112	6.067	0.329	0.329	0.000	0.000	0.000	0.000
103	A	54	VAL	0	-0.124	0.079	8.516	0.068	0.068	0.000	0.000	0.000	0.000
104	A	55	ASP	0	0.151	-0.119	9.265	0.161	0.161	0.000	0.000	0.000	0.000
105	A	55	ASP	-1	-0.968	-0.805	10.688	-0.887	-0.887	0.000	0.000	0.000	0.000
106	A	56	ARG	0	0.034	-0.115	11.673	0.117	0.117	0.000	0.000	0.000	0.000
107	A	56	ARG	1	0.811	1.037	15.550	0.211	0.211	0.000	0.000	0.000	0.000
108	A	57	VAL	0	0.045	-0.126	14.606	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	57	VAL	0	-0.025	0.147	13.882	0.009	0.009	0.000	0.000	0.000	0.000
110	A	58	LYS	0	0.021	-0.120	16.398	0.003	0.003	0.000	0.000	0.000	0.000
111	A	58	LYS	1	0.909	1.065	19.816	0.133	0.133	0.000	0.000	0.000	0.000
112	A	59	VAL	0	0.095	-0.101	19.843	0.009	0.009	0.000	0.000	0.000	0.000
113	A	59	VAL	0	-0.067	0.140	20.067	0.002	0.002	0.000	0.000	0.000	0.000
114	A	60	LEU	0	0.098	-0.128	22.048	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	60	LEU	0	-0.084	0.127	24.751	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	61	ARG	0	0.104	-0.094	25.280	0.013	0.013	0.000	0.000	0.000	0.000
117	A	61	ARG	1	0.846	1.040	28.106	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	62	LEU	0	0.074	-0.086	28.161	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	62	LEU	0	-0.033	0.123	26.879	0.001	0.001	0.000	0.000	0.000	0.000
120	A	63	ILE	0	0.158	-0.022	29.815	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	63	ILE	0	-0.144	0.061	32.458	0.000	0.000	0.000	0.000	0.000	0.000
122	A	64	LYS	0	0.028	-0.135	32.680	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	64	LYS	1	0.940	1.088	32.988	0.007	0.007	0.000	0.000	0.000	0.000
124	A	65	GLY	0	-0.018	-0.084	33.541	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)