FMO DATABASE

FMODB ID: 4L4NN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-316421.569105
FMO2-HF: Nuclear repulsion	291733.001266
FMO2-HF: Total energy	-24688.567839
FMO2-MP2: Total energy	-24761.636996

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.
-14.449	-9.377	1.8	-3.299	-3.574	-0.025

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 : 0.030 / 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

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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	0.817	1.036	4.728	2.976	3.151	-0.001	-0.077	-0.097	0.000
4	A	2	ASN	0	0.108	-0.058	3.598	-0.708	0.860	-0.003	-0.794	-0.771	0.003
5	A	2	ASN	0	-0.106	0.057	5.465	-0.235	-0.235	0.000	0.000	0.000	0.000
6	A	3	VAL	0	0.012	-0.116	3.658	1.140	1.747	0.019	-0.295	-0.331	-0.002
7	A	3	VAL	0	-0.023	0.115	2.278	-0.567	-0.294	0.713	-0.390	-0.597	-0.001
8	A	4	THR	0	0.129	-0.075	4.605	-0.379	-0.335	-0.001	-0.011	-0.031	0.000
9	A	4	THR	0	-0.172	-0.016	8.547	0.199	0.199	0.000	0.000	0.000	0.000
10	A	5	VAL	0	0.013	-0.114	8.112	0.123	0.123	0.000	0.000	0.000	0.000
11	A	5	VAL	0	-0.060	0.106	8.621	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	6	GLU	0	0.139	-0.114	10.422	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	6	GLU	-1	-1.058	-0.855	13.686	0.279	0.279	0.000	0.000	0.000	0.000
14	A	7	VAL	0	0.037	-0.145	13.813	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	7	VAL	0	-0.037	0.162	15.536	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	8	VAL	0	0.121	-0.108	16.639	0.026	0.026	0.000	0.000	0.000	0.000
17	A	8	VAL	0	-0.111	0.089	17.341	0.002	0.002	0.000	0.000	0.000	0.000
18	A	9	GLY	0	-0.104	-0.140	19.033	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	10	GLU	0	0.049	0.003	20.140	0.007	0.007	0.000	0.000	0.000	0.000
20	A	10	GLU	-1	-1.053	-0.879	20.047	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	11	GLU	0	-0.008	-0.119	18.363	0.042	0.042	0.000	0.000	0.000	0.000
22	A	11	GLU	-1	-0.905	-0.858	17.026	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	12	THR	0	0.058	-0.089	14.435	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	12	THR	0	-0.049	0.079	12.732	0.034	0.034	0.000	0.000	0.000	0.000
25	A	13	SER	0	-0.084	-0.120	12.774	0.054	0.054	0.000	0.000	0.000	0.000
26	A	13	SER	0	0.005	0.092	13.221	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	14	GLU	0	0.086	-0.087	9.043	0.040	0.040	0.000	0.000	0.000	0.000
28	A	14	GLU	-1	-0.949	-0.792	8.098	0.703	0.703	0.000	0.000	0.000	0.000
29	A	15	VAL	0	0.004	-0.131	7.898	0.065	0.065	0.000	0.000	0.000	0.000
30	A	15	VAL	0	-0.034	0.148	8.388	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	16	ALA	0	0.189	-0.066	6.581	-0.536	-0.536	0.000	0.000	0.000	0.000
32	A	16	ALA	0	-0.167	0.056	8.826	0.072	0.072	0.000	0.000	0.000	0.000
33	A	17	VAL	0	-0.036	-0.141	6.028	0.724	0.724	0.000	0.000	0.000	0.000
34	A	17	VAL	0	-0.061	0.108	4.161	-0.010	0.066	-0.001	-0.026	-0.049	0.000
35	A	18	ASP	0	0.104	-0.124	6.305	-1.284	-1.284	0.000	0.000	0.000	0.000
36	A	18	ASP	-1	-1.005	-0.855	10.276	-1.521	-1.521	0.000	0.000	0.000	0.000
37	A	19	ASP	0	0.055	-0.076	7.219	-0.730	-0.730	0.000	0.000	0.000	0.000
38	A	19	ASP	-1	-0.997	-0.904	8.490	-1.944	-1.944	0.000	0.000	0.000	0.000
39	A	20	ASP	0	-0.019	-0.121	8.239	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	20	ASP	-1	-0.992	-0.869	11.905	-1.279	-1.279	0.000	0.000	0.000	0.000
41	A	21	GLY	0	-0.023	-0.090	8.779	0.301	0.301	0.000	0.000	0.000	0.000
42	A	22	THR	0	-0.007	-0.023	8.939	-0.211	-0.211	0.000	0.000	0.000	0.000
43	A	22	THR	0	-0.038	0.076	12.198	0.096	0.096	0.000	0.000	0.000	0.000
44	A	23	TYR	0	0.161	-0.055	10.037	-0.156	-0.156	0.000	0.000	0.000	0.000
45	A	23	TYR	0	-0.108	0.077	8.013	0.001	0.001	0.000	0.000	0.000	0.000
46	A	24	ALA	0	0.145	-0.091	10.948	0.053	0.053	0.000	0.000	0.000	0.000
47	A	24	ALA	0	-0.096	0.083	14.790	0.015	0.015	0.000	0.000	0.000	0.000
48	A	25	ASP	0	-0.033	-0.142	11.740	0.181	0.181	0.000	0.000	0.000	0.000
49	A	25	ASP	-1	-0.873	-0.815	10.774	-1.136	-1.136	0.000	0.000	0.000	0.000
50	A	26	LEU	0	0.062	-0.084	9.677	0.009	0.009	0.000	0.000	0.000	0.000
51	A	26	LEU	0	-0.057	0.094	6.548	0.024	0.024	0.000	0.000	0.000	0.000
52	A	27	VAL	0	0.116	-0.080	10.623	0.085	0.085	0.000	0.000	0.000	0.000
53	A	27	VAL	0	-0.138	0.080	13.528	0.011	0.011	0.000	0.000	0.000	0.000
54	A	28	ARG	0	0.118	-0.075	14.167	0.073	0.073	0.000	0.000	0.000	0.000
55	A	28	ARG	1	0.785	1.030	15.265	0.661	0.661	0.000	0.000	0.000	0.000
56	A	29	ALA	0	0.022	-0.084	12.437	0.104	0.104	0.000	0.000	0.000	0.000
57	A	29	ALA	0	-0.044	0.079	11.868	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	30	VAL	0	-0.040	-0.113	13.914	0.015	0.015	0.000	0.000	0.000	0.000
59	A	30	VAL	0	-0.085	0.083	12.814	0.007	0.007	0.000	0.000	0.000	0.000
60	A	31	ASP	0	0.102	-0.085	15.445	0.049	0.049	0.000	0.000	0.000	0.000
61	A	31	ASP	-1	-1.064	-0.882	18.956	-0.324	-0.324	0.000	0.000	0.000	0.000
62	A	32	LEU	0	0.092	-0.093	17.769	0.049	0.049	0.000	0.000	0.000	0.000
63	A	32	LEU	0	-0.055	0.102	17.427	0.003	0.003	0.000	0.000	0.000	0.000
64	A	33	SER	0	0.045	-0.099	18.676	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	33	SER	0	-0.080	0.028	21.790	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	34	PRO	0	-0.002	-0.114	16.874	0.026	0.026	0.000	0.000	0.000	0.000
67	A	35	HIS	0	0.111	0.072	18.725	0.018	0.018	0.000	0.000	0.000	0.000
68	A	35	HIS	0	-0.084	0.074	23.146	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	36	GLU	0	-0.050	-0.189	21.651	0.025	0.025	0.000	0.000	0.000	0.000
70	A	36	GLU	-1	-0.960	-0.833	22.008	-0.196	-0.196	0.000	0.000	0.000	0.000
71	A	37	VAL	0	-0.015	-0.096	18.849	0.036	0.036	0.000	0.000	0.000	0.000
72	A	37	VAL	0	-0.018	0.117	17.119	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	38	THR	0	0.033	-0.061	18.627	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	38	THR	0	-0.037	0.029	18.113	0.014	0.014	0.000	0.000	0.000	0.000
75	A	39	VAL	0	0.067	-0.103	13.907	0.047	0.047	0.000	0.000	0.000	0.000
76	A	39	VAL	0	-0.030	0.149	11.795	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	40	LEU	0	0.082	-0.137	14.020	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	40	LEU	0	-0.096	0.107	15.179	0.011	0.011	0.000	0.000	0.000	0.000
79	A	41	VAL	0	0.088	-0.104	11.334	0.029	0.029	0.000	0.000	0.000	0.000
80	A	41	VAL	0	-0.058	0.131	9.740	0.001	0.001	0.000	0.000	0.000	0.000
81	A	42	ASP	0	0.077	-0.116	12.095	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	42	ASP	-1	-1.010	-0.838	12.901	0.803	0.803	0.000	0.000	0.000	0.000
83	A	43	GLY	0	0.013	-0.104	14.050	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	44	ARG	0	0.000	-0.035	15.937	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	44	ARG	1	0.826	1.037	16.425	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	45	PRO	0	0.006	-0.083	15.532	0.006	0.006	0.000	0.000	0.000	0.000
87	A	46	VAL	0	0.004	-0.039	13.606	0.048	0.048	0.000	0.000	0.000	0.000
88	A	46	VAL	0	-0.046	0.133	11.878	0.002	0.002	0.000	0.000	0.000	0.000
89	A	47	PRO	0	-0.031	-0.117	15.086	0.000	0.000	0.000	0.000	0.000	0.000
90	A	48	GLU	0	0.152	0.000	14.568	-0.068	-0.068	0.000	0.000	0.000	0.000
91	A	48	GLU	-1	-0.988	-0.845	16.139	-0.370	-0.370	0.000	0.000	0.000	0.000
92	A	49	ASP	0	-0.002	-0.108	14.152	-0.134	-0.134	0.000	0.000	0.000	0.000
93	A	49	ASP	-1	-0.938	-0.866	17.097	-0.401	-0.401	0.000	0.000	0.000	0.000
94	A	50	GLN	0	0.085	-0.089	13.071	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	50	GLN	0	-0.131	0.065	10.955	0.102	0.102	0.000	0.000	0.000	0.000
96	A	51	SER	0	0.049	-0.071	10.155	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	51	SER	0	-0.059	0.061	9.114	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	52	VAL	0	0.037	-0.115	6.003	0.667	0.667	0.000	0.000	0.000	0.000
99	A	52	VAL	0	-0.052	0.113	4.038	-0.049	0.006	-0.001	-0.010	-0.044	0.000
100	A	53	GLU	0	0.035	-0.116	5.445	0.266	0.266	0.000	0.000	0.000	0.000
101	A	53	GLU	-1	-0.913	-0.809	2.364	-11.511	-9.237	1.075	-1.696	-1.654	-0.025
102	A	54	VAL	0	0.052	-0.110	6.068	0.337	0.337	0.000	0.000	0.000	0.000
103	A	54	VAL	0	-0.117	0.072	8.788	0.068	0.068	0.000	0.000	0.000	0.000
104	A	55	ASP	0	0.123	-0.097	9.271	0.176	0.176	0.000	0.000	0.000	0.000
105	A	55	ASP	-1	-0.974	-0.810	10.243	-0.960	-0.960	0.000	0.000	0.000	0.000
106	A	56	ARG	0	0.042	-0.146	11.678	0.118	0.118	0.000	0.000	0.000	0.000
107	A	56	ARG	1	0.814	1.046	15.297	0.213	0.213	0.000	0.000	0.000	0.000
108	A	57	VAL	0	0.056	-0.120	14.613	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	57	VAL	0	-0.009	0.155	13.841	0.009	0.009	0.000	0.000	0.000	0.000
110	A	58	LYS	0	0.022	-0.118	16.406	0.002	0.002	0.000	0.000	0.000	0.000
111	A	58	LYS	1	0.899	1.065	20.028	0.133	0.133	0.000	0.000	0.000	0.000
112	A	59	VAL	0	0.095	-0.117	19.852	0.010	0.010	0.000	0.000	0.000	0.000
113	A	59	VAL	0	-0.060	0.148	20.123	0.002	0.002	0.000	0.000	0.000	0.000
114	A	60	LEU	0	0.111	-0.134	22.058	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	60	LEU	0	-0.095	0.132	24.674	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	61	ARG	0	0.099	-0.104	25.290	0.013	0.013	0.000	0.000	0.000	0.000
117	A	61	ARG	1	0.832	1.049	28.278	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	62	LEU	0	0.094	-0.082	28.172	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	62	LEU	0	-0.038	0.127	27.144	0.001	0.001	0.000	0.000	0.000	0.000
120	A	63	ILE	0	0.175	-0.027	29.826	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	63	ILE	0	-0.140	0.066	32.594	0.000	0.000	0.000	0.000	0.000	0.000
122	A	64	LYS	0	0.012	-0.148	32.711	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	64	LYS	1	0.921	1.093	32.914	0.007	0.007	0.000	0.000	0.000	0.000
124	A	65	GLY	0	-0.009	-0.081	33.553	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)