FMO DATABASE

FMODB ID: 5YK2Z

Calculation Name: 7F0H-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7F0H

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	161
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1633498.309576
FMO2-HF: Nuclear repulsion	1569527.320374
FMO2-HF: Total energy	-63970.989202
FMO2-MP2: Total energy	-64155.688942

3D Structure Molmil

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:VAL)

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

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.
-62.035	-58.506	0.764	-1.888	-2.405	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.903

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	ASP	-1	-0.823	-0.888	2.589	-41.046	-37.568	0.765	-1.885	-2.358	-0.019
4	A	4	GLY	0	0.018	0.030	5.335	3.422	3.473	-0.001	-0.003	-0.047	0.000
5	A	5	PRO	0	-0.077	-0.042	5.869	-2.735	-2.735	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.025	-0.041	8.835	2.793	2.793	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.073	-0.056	11.840	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.028	0.021	15.367	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.027	0.018	18.942	-0.218	-0.218	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.020	-0.007	20.760	0.242	0.242	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.020	-0.003	22.698	0.196	0.196	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.885	-0.930	26.474	-10.626	-10.626	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.050	-0.025	29.245	0.367	0.367	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.008	0.002	31.419	0.053	0.053	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.014	-0.012	34.814	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.064	-0.038	36.652	0.169	0.169	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.027	-0.023	36.492	0.303	0.303	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.029	-0.030	35.433	-0.296	-0.296	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.008	0.020	28.101	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.003	-0.007	33.306	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.009	-0.010	27.435	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.033	0.016	31.093	0.233	0.233	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.013	0.011	27.686	-0.183	-0.183	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.044	0.010	28.793	0.160	0.160	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.003	0.008	27.356	0.304	0.304	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.003	0.014	25.535	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.008	0.009	22.232	-0.474	-0.474	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.022	-0.015	18.719	0.455	0.455	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.000	0.009	21.966	0.085	0.085	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.001	-0.016	24.128	0.098	0.098	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.750	-0.826	18.370	-15.293	-15.293	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.017	0.001	22.861	0.274	0.274	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.015	-0.019	21.648	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.747	-0.868	24.780	-10.272	-10.272	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.072	-0.031	22.225	-0.242	-0.242	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.062	-0.020	24.257	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.044	0.006	26.189	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.829	0.909	26.538	9.976	9.976	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.011	0.037	20.415	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.020	0.009	23.408	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.000	-0.035	20.083	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.039	-0.015	22.682	0.338	0.338	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.021	0.006	21.912	-0.365	-0.365	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.034	-0.014	24.804	0.506	0.506	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.024	-0.012	26.360	-0.441	-0.441	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.732	-0.843	28.124	-10.680	-10.680	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.001	-0.010	31.108	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.043	0.026	33.759	-0.143	-0.143	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.077	-0.004	28.491	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.050	0.007	31.053	0.159	0.159	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.060	-0.040	29.771	-0.378	-0.378	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.797	-0.867	25.660	-11.540	-11.540	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.041	-0.023	20.312	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.756	0.844	20.679	11.498	11.498	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.008	-0.009	13.999	-0.368	-0.368	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.026	0.007	16.543	0.339	0.339	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.036	-0.028	11.902	-0.846	-0.846	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.019	0.004	14.377	0.671	0.671	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.009	-0.020	15.439	-0.326	-0.326	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.034	0.031	12.161	-0.428	-0.428	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.024	-0.003	10.249	-2.329	-2.329	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.036	-0.018	10.409	1.852	1.852	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.949	0.970	12.052	17.575	17.575	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.002	0.002	15.315	0.327	0.327	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.012	0.001	17.968	0.280	0.280	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.013	0.008	21.675	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.028	-0.021	24.365	0.245	0.245	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.032	0.004	26.913	0.180	0.180	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.090	-0.085	30.426	0.215	0.215	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.022	0.013	33.191	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.004	0.028	36.651	0.220	0.220	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.878	-0.937	37.031	-8.052	-8.052	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.064	-0.036	39.204	0.035	0.035	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.816	0.924	37.583	7.241	7.241	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.071	0.027	29.649	-0.338	-0.338	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.909	0.968	31.075	9.768	9.768	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.005	-0.003	29.133	-0.421	-0.421	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.000	-0.017	26.914	0.312	0.312	0.000	0.000	0.000	0.000
79	A	79	GLU	0	-0.052	-0.046	26.934	-0.343	-0.343	0.000	0.000	0.000	0.000
80	A	80	MET	0	0.038	0.029	22.937	0.320	0.320	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.015	0.003	23.759	-0.429	-0.429	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.890	0.969	17.524	15.316	15.316	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.037	-0.042	23.871	0.027	0.027	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.033	0.013	22.642	0.309	0.309	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.021	0.013	17.126	-0.165	-0.165	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.890	-0.942	16.665	-16.071	-16.071	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.088	-0.032	17.982	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.906	-0.952	19.573	-14.279	-14.279	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.063	-0.051	16.967	0.481	0.481	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.007	-0.008	22.755	0.063	0.063	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.879	-0.950	26.251	-9.736	-9.736	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.048	-0.032	28.796	0.380	0.380	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.017	-0.008	31.017	0.345	0.345	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.019	-0.008	31.276	-0.248	-0.248	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.021	-0.002	33.227	0.232	0.232	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.000	0.014	34.153	-0.274	-0.274	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.035	-0.007	35.393	0.237	0.237	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.802	-0.912	36.848	-7.674	-7.674	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.037	-0.026	38.108	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.781	0.897	31.807	9.371	9.371	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.029	0.023	32.982	-0.309	-0.309	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.004	-0.002	30.145	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.029	0.020	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.017	-0.015	27.325	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.004	0.022	32.608	0.148	0.148	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.858	0.961	29.754	9.782	9.782	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.030	-0.022	34.248	0.294	0.294	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.965	0.993	37.775	6.971	6.971	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.953	0.955	36.598	7.599	7.599	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.903	0.954	35.179	7.620	7.620	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.039	0.030	28.759	0.033	0.033	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.047	-0.039	33.170	0.223	0.223	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.026	0.016	30.966	-0.240	-0.240	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.043	0.018	34.374	0.304	0.304	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.765	-0.837	34.324	-8.876	-8.876	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.019	0.009	36.965	0.239	0.239	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.863	-0.931	38.327	-7.481	-7.481	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.014	0.034	39.190	0.089	0.089	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.032	-0.015	41.876	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.037	-0.042	43.887	0.209	0.209	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.008	0.014	39.285	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.015	-0.004	40.664	0.102	0.102	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.013	-0.006	38.924	-0.200	-0.200	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.793	0.914	34.655	8.723	8.723	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.882	0.931	36.166	7.324	7.324	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.047	0.008	31.339	0.164	0.164	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.048	-0.037	34.332	0.045	0.045	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.029	0.001	30.019	-0.188	-0.188	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.008	-0.010	30.026	0.388	0.388	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.010	0.001	30.216	0.131	0.131	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.040	0.027	31.732	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.013	0.001	32.247	-0.114	-0.114	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.039	-0.031	29.025	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.023	0.001	27.524	-0.266	-0.266	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.842	-0.902	20.693	-13.705	-13.705	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.015	-0.011	25.296	0.120	0.120	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.847	0.907	18.326	14.931	14.931	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.000	0.009	22.935	-0.106	-0.106	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.022	-0.005	16.456	-0.656	-0.656	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.047	-0.019	23.068	-0.107	-0.107	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.859	-0.922	26.466	-10.457	-10.457	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.047	-0.041	27.945	0.064	0.064	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.036	0.034	31.914	0.117	0.117	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.026	-0.020	32.917	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.016	0.017	36.589	0.217	0.217	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.041	0.024	39.343	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.952	0.959	41.103	7.090	7.090	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.103	-0.055	42.557	0.144	0.144	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.049	0.031	44.071	0.040	0.040	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.818	-0.911	41.776	-7.370	-7.370	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.013	-0.002	43.567	-0.101	-0.101	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.071	0.036	44.642	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.081	-0.026	38.675	-0.167	-0.167	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.024	0.002	40.741	-0.126	-0.126	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.853	-0.908	42.741	-6.647	-6.647	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.012	-0.006	40.200	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.047	-0.025	36.087	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.049	-0.022	39.454	-0.168	-0.168	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.002	-0.027	42.278	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.021	0.006	40.727	0.031	0.031	0.000	0.000	0.000	0.000
161	A	161	LEU	-1	-0.953	-0.974	37.530	-7.166	-7.166	0.000	0.000	0.000	0.000

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