FMO DATABASE

FMODB ID: L6MJ9

Calculation Name: 2HSN-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HSN

Chain ID: A

ChEMBL ID:

UniProt ID: P46672

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	160
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1302920.698249
FMO2-HF: Nuclear repulsion	1240032.912441
FMO2-HF: Total energy	-62887.785808
FMO2-MP2: Total energy	-63073.803121

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-64.644	-56.862	3.795	-5.229	-6.349	-0.047

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.930

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	5	PHE	0	-0.019	-0.011	3.186	8.655	11.588	0.009	-1.353	-1.588	-0.001
4	A	6	LEU	0	0.047	0.053	4.316	-6.803	-6.677	-0.001	-0.038	-0.088	0.000
35	A	37	ASN	0	0.027	0.005	4.726	-7.614	-7.424	-0.001	-0.013	-0.176	0.000
36	A	38	LEU	0	-0.047	-0.021	3.314	-18.379	-17.039	0.058	-0.597	-0.801	-0.005
37	A	39	LYS	1	0.878	0.958	3.264	42.076	42.421	0.003	-0.117	-0.232	-0.001
38	A	40	PRO	0	-0.079	-0.045	2.255	-38.768	-36.210	3.727	-3.083	-3.202	-0.040
39	A	41	GLU	-1	-0.888	-0.938	3.560	-36.801	-36.511	0.000	-0.028	-0.262	0.000
5	A	7	ILE	0	-0.025	-0.017	7.125	1.849	1.849	0.000	0.000	0.000	0.000
6	A	8	SER	0	0.065	0.023	9.014	-0.190	-0.190	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.025	-0.001	12.700	0.323	0.323	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.801	-0.875	15.801	-14.096	-14.096	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.838	0.887	19.159	15.189	15.189	0.000	0.000	0.000	0.000
10	A	12	SER	0	0.009	0.030	21.153	0.211	0.211	0.000	0.000	0.000	0.000
11	A	13	LYS	1	1.092	1.050	22.474	13.427	13.427	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.865	0.934	23.817	11.658	11.658	0.000	0.000	0.000	0.000
13	A	15	HIS	0	-0.011	-0.023	22.005	0.580	0.580	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.035	0.010	26.945	0.033	0.033	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.054	0.032	26.989	-0.432	-0.432	0.000	0.000	0.000	0.000
16	A	18	HIS	0	0.070	0.026	26.333	-0.457	-0.457	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.017	-0.004	23.340	-0.252	-0.252	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.058	0.038	22.310	-0.634	-0.634	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.016	0.003	21.486	-0.770	-0.770	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.009	-0.001	21.537	-0.635	-0.635	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.062	-0.048	18.807	-0.621	-0.621	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.004	-0.023	17.215	-1.693	-1.693	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.016	0.015	17.043	-0.862	-0.862	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.942	0.980	16.358	14.586	14.586	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.007	0.010	11.819	-1.092	-1.092	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.025	0.010	12.421	-1.814	-1.814	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.010	-0.001	13.767	-0.923	-0.923	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.006	0.000	10.340	-0.640	-0.640	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.006	-0.006	8.008	-2.929	-2.929	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.949	-0.967	10.079	-22.273	-22.273	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.023	-0.027	11.895	-0.582	-0.582	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.008	0.016	6.805	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.010	-0.002	8.513	-0.248	-0.248	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.924	0.960	7.006	28.230	28.230	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.020	-0.026	5.582	2.101	2.101	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.858	-0.940	9.439	-22.453	-22.453	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.077	-0.055	11.874	1.445	1.445	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.905	-0.943	15.329	-14.989	-14.989	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.047	0.004	14.571	2.053	2.053	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.004	-0.005	16.628	-0.349	-0.349	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.085	-0.049	17.962	1.037	1.037	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.028	0.019	14.947	-0.900	-0.900	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.847	-0.927	12.328	-20.840	-20.840	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.012	-0.015	6.453	-1.830	-1.830	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.918	0.963	8.877	27.299	27.299	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.009	-0.010	7.262	-7.752	-7.752	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.023	-0.034	6.508	2.055	2.055	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.873	0.933	6.007	40.506	40.506	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.856	-0.921	9.585	-20.166	-20.166	0.000	0.000	0.000	0.000
55	A	57	PRO	0	-0.045	-0.014	12.832	-0.140	-0.140	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.031	-0.016	16.086	0.196	0.196	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.004	0.007	17.505	0.673	0.673	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.017	-0.009	20.532	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	61	PHE	0	0.018	-0.002	19.970	0.136	0.136	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.831	-0.911	24.132	-10.115	-10.115	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.026	0.008	26.910	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.002	-0.018	30.295	0.324	0.324	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.000	-0.006	26.439	0.066	0.066	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.025	-0.013	26.484	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.017	-0.014	28.802	0.086	0.086	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.840	0.891	30.937	9.164	9.164	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.003	0.001	24.868	0.028	0.028	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.078	-0.043	29.591	0.016	0.016	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.057	-0.010	31.931	0.333	0.333	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.934	-0.949	31.662	-9.635	-9.635	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.796	-0.874	33.108	-8.231	-8.231	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.024	-0.020	28.412	-0.168	-0.168	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.876	-0.924	33.269	-8.294	-8.294	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.006	-0.009	36.819	0.024	0.024	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.008	-0.007	30.530	0.036	0.036	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.021	-0.013	35.900	-0.091	-0.091	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.051	-0.025	37.769	0.237	0.237	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.873	-0.934	40.063	-7.243	-7.243	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.860	0.914	41.835	7.046	7.046	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.040	0.023	32.431	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	83	GLN	0	0.055	0.016	34.435	-0.155	-0.155	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.004	-0.002	38.037	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.028	0.012	38.328	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.008	-0.004	32.678	-0.107	-0.107	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.027	-0.027	35.646	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.063	-0.026	36.815	0.055	0.055	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.016	0.000	38.952	0.164	0.164	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.057	0.040	31.280	0.146	0.146	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.026	0.005	34.325	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.004	-0.005	35.381	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.007	-0.001	35.447	0.061	0.061	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.034	-0.004	29.030	-0.157	-0.157	0.000	0.000	0.000	0.000
93	A	95	HIS	0	-0.072	-0.025	34.001	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.919	0.950	33.747	8.428	8.428	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.919	-0.954	37.422	-6.659	-6.659	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.027	0.021	39.935	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.012	0.016	41.597	0.181	0.181	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.043	-0.004	44.661	0.147	0.147	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.009	0.010	47.451	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	102	HIS	0	-0.001	-0.007	45.507	0.040	0.040	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.019	0.015	43.425	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.812	-0.870	45.985	-5.953	-5.953	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.019	-0.008	49.515	0.021	0.021	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.046	-0.024	43.272	0.021	0.021	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.001	-0.029	45.033	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.005	-0.015	47.266	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.931	0.968	47.304	6.335	6.335	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.003	0.004	45.433	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.023	-0.011	47.099	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.824	-0.897	50.049	-5.604	-5.604	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.094	-0.039	48.734	0.075	0.075	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.023	-0.015	45.312	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.012	-0.014	45.596	-0.096	-0.096	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.046	0.017	48.379	0.082	0.082	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.855	-0.914	49.287	-6.306	-6.306	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.023	-0.009	47.518	0.065	0.065	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.847	0.927	49.505	6.377	6.377	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.936	-0.965	46.988	-6.887	-6.887	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.023	-0.051	44.830	0.127	0.127	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.028	0.005	43.734	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	123	THR	0	0.010	-0.002	40.211	-0.188	-0.188	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.016	-0.040	34.765	0.026	0.026	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.021	-0.005	38.063	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.818	-0.868	39.329	-7.123	-7.123	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.014	-0.010	39.399	0.086	0.086	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.028	0.025	34.432	0.014	0.014	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.024	-0.001	38.321	0.037	0.037	0.000	0.000	0.000	0.000
128	A	130	PHE	0	0.007	-0.008	41.294	0.109	0.109	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.011	-0.002	38.618	0.097	0.097	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.019	-0.016	36.187	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.010	-0.002	39.903	0.090	0.090	0.000	0.000	0.000	0.000
132	A	134	TYR	0	-0.011	-0.012	43.143	0.131	0.131	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.033	-0.022	39.715	0.087	0.087	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.045	-0.012	40.493	0.018	0.018	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.018	-0.027	43.535	0.160	0.160	0.000	0.000	0.000	0.000
136	A	138	SER	0	0.035	0.022	46.561	0.121	0.121	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.037	-0.008	48.080	0.112	0.112	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.052	0.046	49.600	0.096	0.096	0.000	0.000	0.000	0.000
139	A	141	VAL	0	-0.003	-0.005	46.814	0.043	0.043	0.000	0.000	0.000	0.000
140	A	142	HIS	0	-0.029	-0.012	50.291	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.050	-0.044	52.962	0.098	0.098	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.764	0.899	52.623	5.919	5.919	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.018	-0.038	49.485	0.025	0.025	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.001	0.023	53.006	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.944	-0.964	54.685	-5.619	-5.619	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.025	-0.016	48.314	-0.080	-0.080	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.056	0.026	48.148	0.026	0.026	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.027	0.011	48.437	-0.163	-0.163	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.971	0.979	43.510	7.195	7.195	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.050	0.031	44.112	-0.161	-0.161	0.000	0.000	0.000	0.000
151	A	153	HIS	0	0.002	0.002	45.283	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.008	-0.017	45.086	0.076	0.076	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.016	0.018	40.935	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.029	0.018	42.051	-0.105	-0.105	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.025	-0.014	44.406	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.059	-0.032	38.595	0.032	0.032	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.069	0.018	39.511	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.898	0.966	40.824	6.492	6.492	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.787	0.897	42.341	7.441	7.441	0.000	0.000	0.000	0.000
160	A	162	HIS	-1	-0.914	-0.938	39.482	-7.759	-7.759	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)