FMO DATABASE

FMODB ID: N7N4Q

Calculation Name: 4HEC-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4HEC

Chain ID: B

ChEMBL ID:

UniProt ID: P9WJ73

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	163
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1746713.832761
FMO2-HF: Nuclear repulsion	1680010.494271
FMO2-HF: Total energy	-66703.33849
FMO2-MP2: Total energy	-66898.94105

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(B:0:SER)

Summations of interaction energy for fragment #1(B:0:SER)

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.
-193.053	-190.72	15.328	-10.047	-7.612	-0.103

Interaction energy analysis for fragmet #1(B:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.894

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	B	2	VAL	0	0.007	0.024	3.848	-2.167	-0.436	-0.022	-0.900	-0.808	-0.002
84	B	83	THR	0	-0.026	-0.031	3.987	-0.753	-0.648	-0.001	-0.015	-0.089	0.000
85	B	84	ASP	-1	-0.913	-0.931	2.025	-126.461	-126.375	15.328	-9.210	-6.204	-0.100
86	B	85	SER	0	-0.016	-0.025	3.231	14.895	15.306	0.023	0.078	-0.511	-0.001
4	B	3	ARG	1	0.831	0.908	6.510	34.275	34.275	0.000	0.000	0.000	0.000
5	B	4	TYR	0	-0.013	-0.002	9.220	1.264	1.264	0.000	0.000	0.000	0.000
6	B	5	PHE	0	0.013	0.004	13.096	0.617	0.617	0.000	0.000	0.000	0.000
7	B	6	TYR	0	-0.060	-0.056	16.395	0.574	0.574	0.000	0.000	0.000	0.000
8	B	7	ASP	-1	-0.849	-0.926	19.373	-12.528	-12.528	0.000	0.000	0.000	0.000
9	B	8	THR	0	-0.059	-0.064	23.141	-0.107	-0.107	0.000	0.000	0.000	0.000
10	B	9	GLU	-1	-0.805	-0.896	25.907	-10.295	-10.295	0.000	0.000	0.000	0.000
11	B	10	PHE	0	-0.013	-0.022	28.370	0.063	0.063	0.000	0.000	0.000	0.000
12	B	11	ILE	0	-0.033	-0.009	31.803	0.269	0.269	0.000	0.000	0.000	0.000
13	B	12	GLU	-1	-0.897	-0.945	33.498	-9.418	-9.418	0.000	0.000	0.000	0.000
14	B	13	ASP	-1	-0.785	-0.886	35.558	-8.240	-8.240	0.000	0.000	0.000	0.000
15	B	14	GLY	0	-0.002	0.005	37.240	0.265	0.265	0.000	0.000	0.000	0.000
16	B	15	HIS	1	0.738	0.867	37.464	8.224	8.224	0.000	0.000	0.000	0.000
17	B	16	THR	0	-0.046	-0.049	34.296	-0.094	-0.094	0.000	0.000	0.000	0.000
18	B	17	ILE	0	0.043	0.013	29.376	0.060	0.060	0.000	0.000	0.000	0.000
19	B	18	GLU	-1	-0.874	-0.907	31.108	-9.545	-9.545	0.000	0.000	0.000	0.000
20	B	19	LEU	0	-0.039	-0.025	25.936	0.091	0.091	0.000	0.000	0.000	0.000
21	B	20	ILE	0	-0.036	-0.011	30.031	0.193	0.193	0.000	0.000	0.000	0.000
22	B	21	SER	0	-0.032	-0.031	28.084	0.018	0.018	0.000	0.000	0.000	0.000
23	B	22	ILE	0	0.029	0.023	20.772	-0.066	-0.066	0.000	0.000	0.000	0.000
24	B	23	GLY	0	-0.011	0.011	22.501	0.153	0.153	0.000	0.000	0.000	0.000
25	B	24	VAL	0	0.000	-0.018	15.928	-0.430	-0.430	0.000	0.000	0.000	0.000
26	B	25	VAL	0	-0.007	-0.005	15.982	0.370	0.370	0.000	0.000	0.000	0.000
27	B	26	ALA	0	0.025	0.023	11.211	-0.867	-0.867	0.000	0.000	0.000	0.000
28	B	27	GLU	-1	-0.801	-0.898	8.293	-33.089	-33.089	0.000	0.000	0.000	0.000
29	B	28	ASP	-1	-0.843	-0.904	9.004	-28.471	-28.471	0.000	0.000	0.000	0.000
30	B	29	GLY	0	-0.015	-0.007	11.024	1.227	1.227	0.000	0.000	0.000	0.000
31	B	30	ARG	1	0.760	0.856	10.039	28.005	28.005	0.000	0.000	0.000	0.000
32	B	31	GLU	-1	-0.775	-0.863	15.532	-15.074	-15.074	0.000	0.000	0.000	0.000
33	B	32	TYR	0	-0.042	-0.054	18.468	0.187	0.187	0.000	0.000	0.000	0.000
34	B	33	TYR	0	0.018	-0.014	20.206	0.178	0.178	0.000	0.000	0.000	0.000
35	B	34	ALA	0	-0.021	0.010	23.678	0.198	0.198	0.000	0.000	0.000	0.000
36	B	35	VAL	0	0.007	-0.002	26.276	-0.056	-0.056	0.000	0.000	0.000	0.000
37	B	36	SER	0	0.013	0.016	29.688	0.047	0.047	0.000	0.000	0.000	0.000
38	B	37	THR	0	-0.013	-0.032	30.892	0.216	0.216	0.000	0.000	0.000	0.000
39	B	38	GLU	-1	-0.889	-0.947	31.783	-9.961	-9.961	0.000	0.000	0.000	0.000
40	B	39	PHE	0	-0.036	0.004	33.591	0.161	0.161	0.000	0.000	0.000	0.000
41	B	40	ASP	-1	-0.814	-0.915	35.520	-7.647	-7.647	0.000	0.000	0.000	0.000
42	B	41	PRO	0	-0.008	-0.016	39.158	-0.043	-0.043	0.000	0.000	0.000	0.000
43	B	42	GLU	-1	-0.815	-0.894	40.016	-7.074	-7.074	0.000	0.000	0.000	0.000
44	B	43	ARG	1	0.845	0.921	37.993	8.421	8.421	0.000	0.000	0.000	0.000
45	B	44	ALA	0	0.003	0.020	39.362	-0.092	-0.092	0.000	0.000	0.000	0.000
46	B	45	GLY	0	0.064	0.033	40.413	0.246	0.246	0.000	0.000	0.000	0.000
47	B	46	SER	0	0.013	-0.008	41.487	-0.169	-0.169	0.000	0.000	0.000	0.000
48	B	47	TRP	0	0.039	0.031	33.955	0.085	0.085	0.000	0.000	0.000	0.000
49	B	48	VAL	0	0.105	0.049	36.098	-0.067	-0.067	0.000	0.000	0.000	0.000
50	B	49	ARG	1	0.767	0.850	38.294	7.275	7.275	0.000	0.000	0.000	0.000
51	B	50	THR	0	-0.044	-0.033	40.944	0.009	0.009	0.000	0.000	0.000	0.000
52	B	51	HIS	1	0.792	0.907	36.195	8.412	8.412	0.000	0.000	0.000	0.000
53	B	52	VAL	0	0.086	0.057	32.756	-0.113	-0.113	0.000	0.000	0.000	0.000
54	B	53	LEU	0	0.018	0.002	35.283	-0.056	-0.056	0.000	0.000	0.000	0.000
55	B	54	PRO	0	-0.061	-0.036	37.381	-0.021	-0.021	0.000	0.000	0.000	0.000
56	B	55	LYS	1	0.827	0.925	33.009	9.409	9.409	0.000	0.000	0.000	0.000
57	B	56	LEU	0	-0.023	0.017	32.351	-0.251	-0.251	0.000	0.000	0.000	0.000
58	B	57	PRO	0	0.028	0.023	30.955	0.260	0.260	0.000	0.000	0.000	0.000
59	B	58	PRO	0	0.029	0.001	34.035	0.137	0.137	0.000	0.000	0.000	0.000
60	B	59	PRO	0	0.039	0.005	35.919	-0.196	-0.196	0.000	0.000	0.000	0.000
61	B	60	ALA	0	-0.019	0.003	36.996	-0.063	-0.063	0.000	0.000	0.000	0.000
62	B	61	SER	0	-0.030	0.001	31.857	-0.199	-0.199	0.000	0.000	0.000	0.000
63	B	62	GLN	0	0.064	0.022	29.093	0.070	0.070	0.000	0.000	0.000	0.000
64	B	63	LEU	0	0.019	0.009	26.813	-0.459	-0.459	0.000	0.000	0.000	0.000
65	B	64	TRP	0	-0.056	-0.018	28.973	-0.266	-0.266	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.798	0.875	24.028	12.594	12.594	0.000	0.000	0.000	0.000
67	B	66	SER	0	0.063	0.041	29.774	-0.060	-0.060	0.000	0.000	0.000	0.000
68	B	67	ARG	1	0.940	0.955	27.476	10.721	10.721	0.000	0.000	0.000	0.000
69	B	68	GLN	0	0.027	0.008	25.893	-0.842	-0.842	0.000	0.000	0.000	0.000
70	B	69	GLN	0	-0.040	-0.017	24.197	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	70	ILE	0	0.027	0.010	23.146	-0.570	-0.570	0.000	0.000	0.000	0.000
72	B	71	ARG	1	0.813	0.901	21.468	13.017	13.017	0.000	0.000	0.000	0.000
73	B	72	LEU	0	-0.027	-0.011	20.101	-0.801	-0.801	0.000	0.000	0.000	0.000
74	B	73	ASP	-1	-0.734	-0.826	19.382	-14.386	-14.386	0.000	0.000	0.000	0.000
75	B	74	LEU	0	-0.010	-0.009	17.472	-1.097	-1.097	0.000	0.000	0.000	0.000
76	B	75	GLU	-1	-0.797	-0.879	15.678	-17.199	-17.199	0.000	0.000	0.000	0.000
77	B	76	GLU	-1	-0.947	-0.965	14.413	-18.382	-18.382	0.000	0.000	0.000	0.000
78	B	77	PHE	0	-0.046	-0.028	13.900	-1.970	-1.970	0.000	0.000	0.000	0.000
79	B	78	LEU	0	-0.013	-0.015	12.092	-1.692	-1.692	0.000	0.000	0.000	0.000
80	B	79	ARG	1	0.882	0.950	7.763	28.501	28.501	0.000	0.000	0.000	0.000
81	B	80	ILE	0	0.018	0.018	9.605	-2.518	-2.518	0.000	0.000	0.000	0.000
82	B	81	ASP	-1	-0.897	-0.919	11.130	-21.678	-21.678	0.000	0.000	0.000	0.000
83	B	82	GLY	0	-0.037	-0.014	7.849	0.175	0.175	0.000	0.000	0.000	0.000
87	B	86	ILE	0	0.029	0.013	5.660	-2.214	-2.214	0.000	0.000	0.000	0.000
88	B	87	GLU	-1	-0.804	-0.897	8.690	-27.095	-27.095	0.000	0.000	0.000	0.000
89	B	88	LEU	0	0.009	0.011	10.546	0.653	0.653	0.000	0.000	0.000	0.000
90	B	89	TRP	0	-0.030	-0.034	12.102	1.404	1.404	0.000	0.000	0.000	0.000
91	B	90	ALA	0	0.071	0.042	16.335	0.299	0.299	0.000	0.000	0.000	0.000
92	B	91	TRP	0	0.020	0.010	20.092	-0.148	-0.148	0.000	0.000	0.000	0.000
93	B	92	VAL	0	0.041	-0.003	22.994	0.021	0.021	0.000	0.000	0.000	0.000
94	B	93	GLY	0	0.046	0.033	22.113	-0.041	-0.041	0.000	0.000	0.000	0.000
95	B	94	ALA	0	0.020	-0.004	22.724	0.449	0.449	0.000	0.000	0.000	0.000
96	B	95	TYR	0	0.016	0.014	25.390	-0.259	-0.259	0.000	0.000	0.000	0.000
97	B	96	ASP	-1	-0.787	-0.869	23.443	-12.819	-12.819	0.000	0.000	0.000	0.000
98	B	97	HIS	0	0.000	0.028	18.145	-0.607	-0.607	0.000	0.000	0.000	0.000
99	B	98	VAL	0	-0.020	-0.005	22.384	-0.241	-0.241	0.000	0.000	0.000	0.000
100	B	99	ALA	0	-0.012	-0.003	25.276	0.050	0.050	0.000	0.000	0.000	0.000
101	B	100	LEU	0	0.005	0.007	17.733	0.059	0.059	0.000	0.000	0.000	0.000
102	B	101	CYS	0	-0.016	-0.023	20.614	-0.284	-0.284	0.000	0.000	0.000	0.000
103	B	102	GLN	0	-0.010	-0.007	22.191	0.274	0.274	0.000	0.000	0.000	0.000
104	B	103	LEU	0	-0.072	-0.022	22.258	0.613	0.613	0.000	0.000	0.000	0.000
105	B	104	TRP	0	-0.048	-0.047	18.141	0.131	0.131	0.000	0.000	0.000	0.000
106	B	105	GLY	0	-0.009	0.010	23.808	0.328	0.328	0.000	0.000	0.000	0.000
107	B	106	PRO	0	-0.015	-0.012	26.362	-0.063	-0.063	0.000	0.000	0.000	0.000
108	B	107	MET	0	0.050	0.003	23.063	-0.242	-0.242	0.000	0.000	0.000	0.000
109	B	108	THR	0	-0.052	-0.034	21.870	-0.623	-0.623	0.000	0.000	0.000	0.000
110	B	109	ALA	0	0.001	0.007	22.514	-0.233	-0.233	0.000	0.000	0.000	0.000
111	B	110	LEU	0	0.000	0.027	17.845	-0.261	-0.261	0.000	0.000	0.000	0.000
112	B	111	PRO	0	0.070	0.042	15.312	-0.100	-0.100	0.000	0.000	0.000	0.000
113	B	112	PRO	0	-0.007	-0.009	14.115	-0.557	-0.557	0.000	0.000	0.000	0.000
114	B	113	THR	0	-0.027	-0.027	9.902	0.424	0.424	0.000	0.000	0.000	0.000
115	B	114	VAL	0	0.022	0.025	10.956	-2.070	-2.070	0.000	0.000	0.000	0.000
116	B	115	PRO	0	-0.019	0.005	11.884	1.435	1.435	0.000	0.000	0.000	0.000
117	B	116	ARG	1	0.833	0.867	13.985	18.650	18.650	0.000	0.000	0.000	0.000
118	B	117	PHE	0	-0.036	-0.008	14.383	0.872	0.872	0.000	0.000	0.000	0.000
119	B	118	THR	0	0.025	0.011	16.094	-1.456	-1.456	0.000	0.000	0.000	0.000
120	B	119	ARG	1	0.841	0.923	10.868	26.354	26.354	0.000	0.000	0.000	0.000
121	B	120	GLU	-1	-0.854	-0.919	17.378	-13.715	-13.715	0.000	0.000	0.000	0.000
122	B	121	LEU	0	-0.019	-0.014	18.399	0.028	0.028	0.000	0.000	0.000	0.000
123	B	122	ARG	1	0.790	0.864	20.608	11.843	11.843	0.000	0.000	0.000	0.000
124	B	123	GLN	0	-0.049	-0.023	21.932	0.242	0.242	0.000	0.000	0.000	0.000
125	B	124	LEU	0	0.024	0.009	17.168	0.173	0.173	0.000	0.000	0.000	0.000
126	B	125	TRP	0	-0.044	-0.030	21.129	0.312	0.312	0.000	0.000	0.000	0.000
127	B	126	GLU	-1	-0.848	-0.916	23.920	-10.607	-10.607	0.000	0.000	0.000	0.000
128	B	127	ASP	-1	-0.950	-0.965	21.766	-13.853	-13.853	0.000	0.000	0.000	0.000
129	B	128	ARG	1	0.804	0.881	17.547	16.124	16.124	0.000	0.000	0.000	0.000
130	B	129	GLY	0	0.021	0.014	24.169	0.272	0.272	0.000	0.000	0.000	0.000
131	B	130	CYS	0	-0.101	-0.036	27.177	0.451	0.451	0.000	0.000	0.000	0.000
132	B	131	PRO	0	0.047	0.038	24.385	0.394	0.394	0.000	0.000	0.000	0.000
133	B	132	ARG	0	-0.020	-0.053	27.659	0.061	0.061	0.000	0.000	0.000	0.000
134	B	133	MET	0	-0.029	0.022	23.302	0.257	0.257	0.000	0.000	0.000	0.000
135	B	134	PRO	0	0.013	0.023	26.385	0.402	0.402	0.000	0.000	0.000	0.000
136	B	135	PRO	0	0.036	0.022	29.258	-0.158	-0.158	0.000	0.000	0.000	0.000
137	B	136	ARG	1	0.816	0.892	26.237	11.504	11.504	0.000	0.000	0.000	0.000
138	B	137	PRO	0	-0.014	0.001	27.405	0.359	0.359	0.000	0.000	0.000	0.000
139	B	138	ARG	1	0.934	0.960	30.416	9.083	9.083	0.000	0.000	0.000	0.000
140	B	139	ASP	-1	-0.850	-0.940	30.999	-9.672	-9.672	0.000	0.000	0.000	0.000
141	B	140	VAL	0	-0.014	-0.017	28.676	-0.332	-0.332	0.000	0.000	0.000	0.000
142	B	141	HIS	0	0.014	0.009	29.929	0.233	0.233	0.000	0.000	0.000	0.000
143	B	142	ASP	-1	-0.842	-0.901	27.344	-11.512	-11.512	0.000	0.000	0.000	0.000
144	B	143	ALA	0	0.064	0.026	25.126	-0.240	-0.240	0.000	0.000	0.000	0.000
145	B	144	LEU	0	-0.029	-0.013	21.298	-0.692	-0.692	0.000	0.000	0.000	0.000
146	B	145	VAL	0	-0.096	-0.042	23.216	-0.479	-0.479	0.000	0.000	0.000	0.000
147	B	146	ASP	-1	-0.795	-0.880	24.356	-13.212	-13.212	0.000	0.000	0.000	0.000
148	B	147	ALA	0	0.036	0.022	19.704	-0.374	-0.374	0.000	0.000	0.000	0.000
149	B	148	ARG	1	0.803	0.858	19.744	12.695	12.695	0.000	0.000	0.000	0.000
150	B	149	ASP	-1	-0.800	-0.870	20.903	-12.777	-12.777	0.000	0.000	0.000	0.000
151	B	150	GLN	0	-0.044	-0.034	19.846	-0.788	-0.788	0.000	0.000	0.000	0.000
152	B	151	LEU	0	0.012	0.025	14.434	-0.383	-0.383	0.000	0.000	0.000	0.000
153	B	152	ARG	1	0.918	0.957	17.892	12.130	12.130	0.000	0.000	0.000	0.000
154	B	153	ARG	1	0.752	0.830	20.532	12.447	12.447	0.000	0.000	0.000	0.000
155	B	154	PHE	0	0.064	0.033	12.559	0.188	0.188	0.000	0.000	0.000	0.000
156	B	155	ARG	1	0.896	0.950	12.818	21.290	21.290	0.000	0.000	0.000	0.000
157	B	156	LEU	0	-0.046	-0.018	17.406	0.191	0.191	0.000	0.000	0.000	0.000
158	B	157	ILE	0	-0.016	-0.015	19.629	0.309	0.309	0.000	0.000	0.000	0.000
159	B	158	THR	0	-0.037	-0.034	14.968	-0.312	-0.312	0.000	0.000	0.000	0.000
160	B	159	SER	0	-0.110	-0.051	16.773	-0.863	-0.863	0.000	0.000	0.000	0.000
161	B	160	THR	0	-0.047	-0.019	18.453	0.840	0.840	0.000	0.000	0.000	0.000
162	B	161	ASP	-1	-0.982	-0.997	20.512	-12.900	-12.900	0.000	0.000	0.000	0.000
163	B	162	ASP	-2	-1.778	-1.852	19.575	-30.051	-30.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:SER)