FMO DATABASE

FMODB ID: K26R3

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	OptAll
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	-316644.077244
FMO2-HF: Nuclear repulsion	291954.774679
FMO2-HF: Total energy	-24689.302566
FMO2-MP2: Total energy	-24762.360021

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.
-15.845	-14.829	8.398	-5.087	-4.325	-0.043

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 : 0.018 / q_NPA : -0.005

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	0.655	0.945	4.689	2.326	2.547	-0.001	-0.092	-0.128	0.000
4	A	2	ASN	0	0.092	-0.062	3.177	-0.765	1.596	0.024	-1.285	-1.100	0.003
5	A	2	ASN	0	-0.175	0.016	5.479	0.100	0.100	0.000	0.000	0.000	0.000
6	A	3	VAL	0	0.042	-0.119	3.838	0.162	0.430	0.003	-0.157	-0.113	-0.001
7	A	3	VAL	0	-0.043	0.121	2.975	-0.344	-0.078	0.037	-0.100	-0.202	0.000
8	A	4	THR	0	0.126	-0.047	5.330	-0.023	0.022	-0.002	-0.002	-0.041	0.000
9	A	4	THR	0	-0.105	0.018	8.678	0.173	0.173	0.000	0.000	0.000	0.000
10	A	5	VAL	0	0.015	-0.118	8.641	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	5	VAL	0	-0.087	0.115	8.995	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	6	GLU	0	0.128	-0.107	11.004	0.033	0.033	0.000	0.000	0.000	0.000
13	A	6	GLU	-1	-0.977	-0.851	14.288	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	7	VAL	0	0.028	-0.133	14.362	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	7	VAL	0	-0.053	0.147	16.290	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	8	VAL	0	0.076	-0.104	17.204	0.037	0.037	0.000	0.000	0.000	0.000
17	A	8	VAL	0	-0.129	0.074	17.105	0.001	0.001	0.000	0.000	0.000	0.000
18	A	9	GLY	0	-0.061	-0.132	19.149	0.000	0.000	0.000	0.000	0.000	0.000
19	A	10	GLU	0	0.050	0.012	20.707	0.026	0.026	0.000	0.000	0.000	0.000
20	A	10	GLU	-1	-1.035	-0.886	20.684	-0.202	-0.202	0.000	0.000	0.000	0.000
21	A	11	GLU	0	-0.001	-0.107	19.225	0.033	0.033	0.000	0.000	0.000	0.000
22	A	11	GLU	-1	-0.938	-0.859	17.903	-0.220	-0.220	0.000	0.000	0.000	0.000
23	A	12	THR	0	0.020	-0.105	15.188	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	12	THR	0	-0.029	0.067	13.583	0.024	0.024	0.000	0.000	0.000	0.000
25	A	13	SER	0	-0.080	-0.116	13.451	0.083	0.083	0.000	0.000	0.000	0.000
26	A	13	SER	0	0.005	0.092	13.587	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	14	GLU	0	0.085	-0.080	9.792	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	14	GLU	-1	-0.947	-0.821	8.328	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	15	VAL	0	0.048	-0.128	8.866	0.147	0.147	0.000	0.000	0.000	0.000
30	A	15	VAL	0	-0.062	0.135	8.855	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	16	ALA	0	0.175	-0.068	7.344	-0.631	-0.631	0.000	0.000	0.000	0.000
32	A	16	ALA	0	-0.124	0.077	9.446	0.091	0.091	0.000	0.000	0.000	0.000
33	A	17	VAL	0	-0.017	-0.130	6.942	0.563	0.563	0.000	0.000	0.000	0.000
34	A	17	VAL	0	-0.051	0.116	5.184	0.022	0.022	0.000	0.000	0.000	0.000
35	A	18	ASP	0	0.105	-0.105	6.765	-0.697	-0.697	0.000	0.000	0.000	0.000
36	A	18	ASP	-1	-0.927	-0.820	10.352	-1.255	-1.255	0.000	0.000	0.000	0.000
37	A	19	ASP	0	0.069	-0.084	6.584	-0.552	-0.552	0.000	0.000	0.000	0.000
38	A	19	ASP	-1	-0.961	-0.858	7.079	-1.493	-1.493	0.000	0.000	0.000	0.000
39	A	20	ASP	0	-0.008	-0.123	7.656	-0.111	-0.111	0.000	0.000	0.000	0.000
40	A	20	ASP	-1	-0.983	-0.870	11.816	-1.074	-1.074	0.000	0.000	0.000	0.000
41	A	21	GLY	0	-0.023	-0.099	9.412	0.253	0.253	0.000	0.000	0.000	0.000
42	A	22	THR	0	-0.006	-0.007	9.355	-0.321	-0.321	0.000	0.000	0.000	0.000
43	A	22	THR	0	-0.074	0.044	12.895	0.084	0.084	0.000	0.000	0.000	0.000
44	A	23	TYR	0	0.173	-0.070	10.304	-0.179	-0.179	0.000	0.000	0.000	0.000
45	A	23	TYR	0	-0.182	0.050	7.527	0.118	0.118	0.000	0.000	0.000	0.000
46	A	24	ALA	0	0.135	-0.118	11.234	0.043	0.043	0.000	0.000	0.000	0.000
47	A	24	ALA	0	-0.076	0.095	15.214	0.019	0.019	0.000	0.000	0.000	0.000
48	A	25	ASP	0	-0.028	-0.103	12.548	0.155	0.155	0.000	0.000	0.000	0.000
49	A	25	ASP	-1	-0.847	-0.774	11.542	-1.041	-1.041	0.000	0.000	0.000	0.000
50	A	26	LEU	0	0.067	-0.086	10.054	0.034	0.034	0.000	0.000	0.000	0.000
51	A	26	LEU	0	-0.047	0.094	6.974	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	27	VAL	0	0.092	-0.086	11.055	0.069	0.069	0.000	0.000	0.000	0.000
53	A	27	VAL	0	-0.128	0.075	14.082	0.010	0.010	0.000	0.000	0.000	0.000
54	A	28	ARG	0	0.102	-0.049	14.710	0.074	0.074	0.000	0.000	0.000	0.000
55	A	28	ARG	1	0.713	0.955	15.587	0.704	0.704	0.000	0.000	0.000	0.000
56	A	29	ALA	0	0.045	-0.094	13.126	0.121	0.121	0.000	0.000	0.000	0.000
57	A	29	ALA	0	-0.060	0.093	12.510	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	30	VAL	0	-0.042	-0.117	14.598	0.008	0.008	0.000	0.000	0.000	0.000
59	A	30	VAL	0	-0.091	0.085	13.656	0.004	0.004	0.000	0.000	0.000	0.000
60	A	31	ASP	0	0.088	-0.079	16.376	0.038	0.038	0.000	0.000	0.000	0.000
61	A	31	ASP	-1	-1.049	-0.889	20.415	-0.375	-0.375	0.000	0.000	0.000	0.000
62	A	32	LEU	0	0.096	-0.110	18.646	0.056	0.056	0.000	0.000	0.000	0.000
63	A	32	LEU	0	-0.053	0.108	18.232	0.001	0.001	0.000	0.000	0.000	0.000
64	A	33	SER	0	0.068	-0.095	19.113	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	33	SER	0	-0.070	0.038	22.304	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	34	PRO	0	-0.059	-0.116	17.005	0.017	0.017	0.000	0.000	0.000	0.000
67	A	35	HIS	0	0.064	0.049	19.034	0.011	0.011	0.000	0.000	0.000	0.000
68	A	35	HIS	0	-0.093	0.077	23.523	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	36	GLU	0	0.006	-0.143	21.826	0.030	0.030	0.000	0.000	0.000	0.000
70	A	36	GLU	-1	-0.951	-0.831	22.349	-0.281	-0.281	0.000	0.000	0.000	0.000
71	A	37	VAL	0	0.009	-0.096	19.232	0.039	0.039	0.000	0.000	0.000	0.000
72	A	37	VAL	0	-0.038	0.102	17.428	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	38	THR	0	0.067	-0.071	18.657	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	38	THR	0	-0.064	0.034	18.299	0.019	0.019	0.000	0.000	0.000	0.000
75	A	39	VAL	0	0.064	-0.095	13.923	0.061	0.061	0.000	0.000	0.000	0.000
76	A	39	VAL	0	-0.033	0.136	11.870	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	40	LEU	0	0.040	-0.124	13.787	0.008	0.008	0.000	0.000	0.000	0.000
78	A	40	LEU	0	-0.078	0.090	14.846	0.021	0.021	0.000	0.000	0.000	0.000
79	A	41	VAL	0	0.113	-0.109	11.233	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	41	VAL	0	-0.046	0.146	9.642	0.003	0.003	0.000	0.000	0.000	0.000
81	A	42	ASP	0	0.076	-0.102	12.008	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	42	ASP	-1	-1.003	-0.835	11.981	0.354	0.354	0.000	0.000	0.000	0.000
83	A	43	GLY	0	0.016	-0.114	13.960	0.009	0.009	0.000	0.000	0.000	0.000
84	A	44	ARG	0	-0.046	-0.053	15.656	0.004	0.004	0.000	0.000	0.000	0.000
85	A	44	ARG	1	0.832	1.029	16.025	0.056	0.056	0.000	0.000	0.000	0.000
86	A	45	PRO	0	0.026	-0.075	15.417	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	46	VAL	0	-0.002	-0.034	13.599	0.070	0.070	0.000	0.000	0.000	0.000
88	A	46	VAL	0	-0.028	0.140	11.787	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	47	PRO	0	-0.033	-0.120	15.007	0.008	0.008	0.000	0.000	0.000	0.000
90	A	48	GLU	0	0.118	0.022	14.621	-0.095	-0.095	0.000	0.000	0.000	0.000
91	A	48	GLU	-1	-0.921	-0.836	16.569	-0.501	-0.501	0.000	0.000	0.000	0.000
92	A	49	ASP	0	0.045	-0.109	14.454	-0.141	-0.141	0.000	0.000	0.000	0.000
93	A	49	ASP	-1	-0.962	-0.862	17.496	-0.485	-0.485	0.000	0.000	0.000	0.000
94	A	50	GLN	0	0.101	-0.093	13.335	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	50	GLN	0	-0.140	0.071	10.522	0.149	0.149	0.000	0.000	0.000	0.000
96	A	51	SER	0	0.059	-0.073	10.381	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	51	SER	0	-0.067	0.042	8.831	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	52	VAL	0	0.069	-0.109	6.441	0.625	0.625	0.000	0.000	0.000	0.000
99	A	52	VAL	0	-0.061	0.127	4.469	-0.142	-0.109	-0.001	-0.006	-0.026	0.000
100	A	53	GLU	0	0.101	-0.103	5.329	0.114	0.114	0.000	0.000	0.000	0.000
101	A	53	GLU	-1	-0.918	-0.801	1.866	-11.860	-14.038	8.338	-3.445	-2.715	-0.045
102	A	54	VAL	0	0.036	-0.098	5.886	0.407	0.407	0.000	0.000	0.000	0.000
103	A	54	VAL	0	-0.112	0.084	7.961	0.074	0.074	0.000	0.000	0.000	0.000
104	A	55	ASP	0	0.138	-0.121	8.999	0.252	0.252	0.000	0.000	0.000	0.000
105	A	55	ASP	-1	-0.961	-0.819	10.737	-0.725	-0.725	0.000	0.000	0.000	0.000
106	A	56	ARG	0	0.038	-0.104	11.305	0.140	0.140	0.000	0.000	0.000	0.000
107	A	56	ARG	1	0.810	1.036	15.019	0.187	0.187	0.000	0.000	0.000	0.000
108	A	57	VAL	0	0.066	-0.104	13.902	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	57	VAL	0	-0.025	0.140	13.273	0.009	0.009	0.000	0.000	0.000	0.000
110	A	58	LYS	0	0.019	-0.122	15.762	0.012	0.012	0.000	0.000	0.000	0.000
111	A	58	LYS	1	0.911	1.063	19.207	0.163	0.163	0.000	0.000	0.000	0.000
112	A	59	VAL	0	0.079	-0.104	19.198	0.002	0.002	0.000	0.000	0.000	0.000
113	A	59	VAL	0	-0.047	0.137	19.602	0.003	0.003	0.000	0.000	0.000	0.000
114	A	60	LEU	0	0.090	-0.127	21.635	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	60	LEU	0	-0.071	0.133	24.519	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	61	ARG	0	0.102	-0.093	25.056	0.010	0.010	0.000	0.000	0.000	0.000
117	A	61	ARG	1	0.799	1.030	27.756	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	62	LEU	0	0.050	-0.108	28.062	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	62	LEU	0	-0.017	0.129	26.294	0.001	0.001	0.000	0.000	0.000	0.000
120	A	63	ILE	0	0.125	-0.030	29.511	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	63	ILE	0	-0.126	0.065	32.229	0.000	0.000	0.000	0.000	0.000	0.000
122	A	64	LYS	0	0.092	-0.096	32.028	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	64	LYS	1	0.897	1.078	32.604	0.021	0.021	0.000	0.000	0.000	0.000
124	A	65	GLY	0	0.025	-0.087	32.980	0.008	0.008	0.000	0.000	0.000	0.000

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