FMO DATABASE

FMODB ID: 4KR3N

Calculation Name: 2HQ4-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HQ4

Chain ID: B

ChEMBL ID:

UniProt ID: O59278

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	161
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1795373.072436
FMO2-HF: Nuclear repulsion	1728637.394404
FMO2-HF: Total energy	-66735.678032
FMO2-MP2: Total energy	-66933.34372

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:-8:ASP)

Summations of interaction energy for fragment #1(B:-8:ASP)

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.
-3.962	2.39	6.905	-6.375	-6.882	-0.051

Interaction energy analysis for fragmet #1(B:-8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.150 / q_NPA : -0.081

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	-6	TYR	0	0.012	0.015	3.802	8.134	9.526	-0.022	-0.458	-0.912	-0.001
24	B	15	LYS	1	0.876	0.937	4.362	-18.503	-18.366	-0.001	-0.017	-0.118	0.000
29	B	20	ASN	0	-0.031	-0.019	4.827	1.324	1.507	-0.001	-0.003	-0.179	0.000
31	B	22	GLU	-1	-0.755	-0.884	2.195	0.411	3.609	4.354	-4.076	-3.476	-0.046
146	B	137	ASN	0	-0.019	-0.014	2.301	-12.401	-11.316	2.575	-1.908	-1.752	0.000
147	B	138	LYS	1	0.866	0.938	3.112	-1.024	-0.667	0.000	0.087	-0.445	-0.004
4	B	-5	PHE	0	0.004	-0.008	5.139	-2.047	-2.047	0.000	0.000	0.000	0.000
5	B	-4	GLN	0	-0.002	0.019	8.944	0.738	0.738	0.000	0.000	0.000	0.000
6	B	-3	GLY	0	0.095	0.079	11.936	-0.154	-0.154	0.000	0.000	0.000	0.000
7	B	-2	GLY	0	-0.034	-0.025	13.415	-0.119	-0.119	0.000	0.000	0.000	0.000
8	B	-1	SER	0	-0.091	-0.076	14.009	-0.303	-0.303	0.000	0.000	0.000	0.000
9	B	0	GLY	0	0.033	-0.008	15.046	-0.256	-0.256	0.000	0.000	0.000	0.000
10	B	1	MET	0	-0.008	0.014	16.092	0.067	0.067	0.000	0.000	0.000	0.000
11	B	2	GLN	0	-0.033	-0.018	13.930	0.155	0.155	0.000	0.000	0.000	0.000
12	B	3	CYS	0	-0.051	-0.033	16.600	-0.237	-0.237	0.000	0.000	0.000	0.000
13	B	4	GLU	-1	-0.791	-0.880	17.025	1.305	1.305	0.000	0.000	0.000	0.000
14	B	5	GLU	-1	-0.892	-0.923	16.523	3.052	3.052	0.000	0.000	0.000	0.000
15	B	6	LYS	1	0.818	0.890	11.734	-3.375	-3.375	0.000	0.000	0.000	0.000
16	B	7	LEU	0	-0.031	0.002	11.650	0.703	0.703	0.000	0.000	0.000	0.000
17	B	8	GLU	-1	-0.877	-0.940	11.465	2.786	2.786	0.000	0.000	0.000	0.000
18	B	9	VAL	0	-0.014	-0.017	12.090	-0.108	-0.108	0.000	0.000	0.000	0.000
19	B	10	PHE	0	0.026	0.001	10.228	-0.062	-0.062	0.000	0.000	0.000	0.000
20	B	11	GLU	-1	-0.883	-0.934	14.629	-0.488	-0.488	0.000	0.000	0.000	0.000
21	B	12	ASN	0	-0.080	-0.057	12.233	0.148	0.148	0.000	0.000	0.000	0.000
22	B	13	GLY	0	-0.001	-0.022	11.091	-0.745	-0.745	0.000	0.000	0.000	0.000
23	B	14	PHE	0	-0.009	0.009	10.344	0.300	0.300	0.000	0.000	0.000	0.000
25	B	16	ASP	-1	-0.728	-0.842	8.284	3.003	3.003	0.000	0.000	0.000	0.000
26	B	17	GLU	-1	-0.877	-0.937	6.908	12.029	12.029	0.000	0.000	0.000	0.000
27	B	18	LYS	1	0.828	0.914	8.797	-1.852	-1.852	0.000	0.000	0.000	0.000
28	B	19	PHE	0	0.003	-0.006	11.327	-0.105	-0.105	0.000	0.000	0.000	0.000
30	B	21	VAL	0	-0.036	-0.016	7.226	-1.867	-1.867	0.000	0.000	0.000	0.000
32	B	23	VAL	0	-0.009	-0.019	6.165	-3.272	-3.272	0.000	0.000	0.000	0.000
33	B	24	LYS	1	0.889	0.957	7.686	3.251	3.251	0.000	0.000	0.000	0.000
34	B	25	PHE	0	-0.002	0.009	9.969	-0.751	-0.751	0.000	0.000	0.000	0.000
35	B	26	TYR	0	0.060	0.024	10.318	0.014	0.014	0.000	0.000	0.000	0.000
36	B	27	GLY	0	0.014	0.009	15.295	-0.074	-0.074	0.000	0.000	0.000	0.000
37	B	28	ASN	0	-0.059	-0.045	18.964	0.189	0.189	0.000	0.000	0.000	0.000
38	B	29	ASP	-1	-0.796	-0.884	19.077	-0.944	-0.944	0.000	0.000	0.000	0.000
39	B	30	ALA	0	0.032	0.025	16.264	-0.051	-0.051	0.000	0.000	0.000	0.000
40	B	31	ARG	1	0.864	0.919	17.605	0.452	0.452	0.000	0.000	0.000	0.000
41	B	32	LYS	1	0.935	0.991	18.807	0.516	0.516	0.000	0.000	0.000	0.000
42	B	33	VAL	0	0.006	0.009	16.398	0.033	0.033	0.000	0.000	0.000	0.000
43	B	34	LEU	0	-0.034	-0.018	13.238	-0.038	-0.038	0.000	0.000	0.000	0.000
44	B	35	LEU	0	0.019	0.015	16.092	0.176	0.176	0.000	0.000	0.000	0.000
45	B	36	ALA	0	0.025	0.012	18.999	0.137	0.137	0.000	0.000	0.000	0.000
46	B	37	MET	0	-0.077	-0.031	11.458	-0.043	-0.043	0.000	0.000	0.000	0.000
47	B	38	ILE	0	-0.012	-0.004	14.919	0.191	0.191	0.000	0.000	0.000	0.000
48	B	39	TYR	0	0.032	0.008	16.665	0.220	0.220	0.000	0.000	0.000	0.000
49	B	40	GLU	-1	-0.857	-0.899	18.140	-0.500	-0.500	0.000	0.000	0.000	0.000
50	B	41	LEU	0	-0.105	-0.054	12.805	0.033	0.033	0.000	0.000	0.000	0.000
51	B	42	TYR	0	0.014	-0.026	14.276	0.160	0.160	0.000	0.000	0.000	0.000
52	B	43	LEU	0	-0.005	0.012	19.791	0.015	0.015	0.000	0.000	0.000	0.000
53	B	44	PRO	0	-0.081	-0.051	20.948	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	45	GLU	-1	-0.898	-0.937	19.021	1.389	1.389	0.000	0.000	0.000	0.000
55	B	46	TYR	0	-0.096	-0.058	21.742	-0.028	-0.028	0.000	0.000	0.000	0.000
56	B	47	GLY	0	0.037	0.023	25.968	-0.029	-0.029	0.000	0.000	0.000	0.000
57	B	48	ARG	1	0.895	0.936	27.717	-0.043	-0.043	0.000	0.000	0.000	0.000
58	B	49	GLU	-1	-0.897	-0.943	29.243	0.245	0.245	0.000	0.000	0.000	0.000
59	B	50	TYR	0	-0.006	-0.009	27.765	0.006	0.006	0.000	0.000	0.000	0.000
60	B	51	VAL	0	0.045	0.019	22.106	0.046	0.046	0.000	0.000	0.000	0.000
61	B	52	TYR	0	0.028	0.028	21.808	-0.087	-0.087	0.000	0.000	0.000	0.000
62	B	53	PRO	0	0.026	0.012	18.431	-0.042	-0.042	0.000	0.000	0.000	0.000
63	B	54	PHE	0	-0.035	-0.021	19.900	-0.055	-0.055	0.000	0.000	0.000	0.000
64	B	55	GLU	-1	-0.800	-0.901	21.559	0.128	0.128	0.000	0.000	0.000	0.000
65	B	56	CYS	0	0.005	0.026	21.272	0.006	0.006	0.000	0.000	0.000	0.000
66	B	57	ALA	0	0.048	0.010	18.499	-0.017	-0.017	0.000	0.000	0.000	0.000
67	B	58	LYS	1	0.770	0.885	20.256	-0.201	-0.201	0.000	0.000	0.000	0.000
68	B	59	GLU	-1	-0.960	-0.971	23.491	0.417	0.417	0.000	0.000	0.000	0.000
69	B	60	PHE	0	-0.038	-0.015	17.595	-0.023	-0.023	0.000	0.000	0.000	0.000
70	B	61	TRP	0	-0.035	-0.037	15.284	-0.072	-0.072	0.000	0.000	0.000	0.000
71	B	62	ASN	0	-0.042	-0.019	22.108	-0.087	-0.087	0.000	0.000	0.000	0.000
72	B	63	ILE	0	-0.078	-0.038	21.689	-0.099	-0.099	0.000	0.000	0.000	0.000
73	B	64	TYR	0	0.017	0.012	25.745	0.050	0.050	0.000	0.000	0.000	0.000
74	B	65	LEU	0	-0.040	-0.039	23.393	-0.084	-0.084	0.000	0.000	0.000	0.000
75	B	66	GLU	-1	-0.872	-0.936	27.254	0.067	0.067	0.000	0.000	0.000	0.000
76	B	67	GLY	0	0.015	0.004	26.550	-0.039	-0.039	0.000	0.000	0.000	0.000
77	B	68	GLU	-1	-0.962	-0.981	27.621	-0.083	-0.083	0.000	0.000	0.000	0.000
78	B	69	GLU	-1	-0.881	-0.939	27.775	-0.301	-0.301	0.000	0.000	0.000	0.000
79	B	70	ILE	0	-0.051	-0.001	22.258	-0.073	-0.073	0.000	0.000	0.000	0.000
80	B	71	GLN	0	-0.089	-0.064	25.448	0.044	0.044	0.000	0.000	0.000	0.000
81	B	72	ASP	-1	-0.881	-0.939	22.974	-0.632	-0.632	0.000	0.000	0.000	0.000
82	B	73	GLU	-1	-0.877	-0.928	23.863	-0.499	-0.499	0.000	0.000	0.000	0.000
83	B	74	GLU	-1	-0.909	-0.973	19.479	-1.217	-1.217	0.000	0.000	0.000	0.000
84	B	75	PHE	0	-0.022	-0.019	20.170	0.018	0.018	0.000	0.000	0.000	0.000
85	B	76	GLN	0	0.011	-0.004	22.151	0.035	0.035	0.000	0.000	0.000	0.000
86	B	77	LEU	0	-0.065	-0.009	23.737	0.068	0.068	0.000	0.000	0.000	0.000
87	B	78	LYS	1	0.967	0.971	23.668	0.754	0.754	0.000	0.000	0.000	0.000
88	B	79	PRO	0	0.010	0.004	21.892	0.011	0.011	0.000	0.000	0.000	0.000
89	B	80	ILE	0	-0.078	-0.037	24.177	0.151	0.151	0.000	0.000	0.000	0.000
90	B	81	LYS	1	0.925	0.952	25.468	0.776	0.776	0.000	0.000	0.000	0.000
91	B	82	PHE	0	0.056	0.031	26.830	-0.036	-0.036	0.000	0.000	0.000	0.000
92	B	83	THR	0	0.007	0.010	24.337	0.028	0.028	0.000	0.000	0.000	0.000
93	B	84	SER	0	0.020	0.006	26.770	-0.022	-0.022	0.000	0.000	0.000	0.000
94	B	85	GLU	-1	-0.860	-0.935	26.691	-1.214	-1.214	0.000	0.000	0.000	0.000
95	B	86	GLN	0	0.032	0.006	26.732	-0.064	-0.064	0.000	0.000	0.000	0.000
96	B	87	VAL	0	-0.047	-0.017	24.971	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	88	ILE	0	0.064	0.031	21.436	-0.055	-0.055	0.000	0.000	0.000	0.000
98	B	89	LYS	1	0.972	0.987	22.538	1.106	1.106	0.000	0.000	0.000	0.000
99	B	90	LYS	1	0.918	0.950	24.215	1.040	1.040	0.000	0.000	0.000	0.000
100	B	91	LEU	0	0.047	0.025	20.451	0.004	0.004	0.000	0.000	0.000	0.000
101	B	92	GLN	0	0.020	0.003	17.024	-0.162	-0.162	0.000	0.000	0.000	0.000
102	B	93	GLU	-1	-0.886	-0.939	20.702	-1.489	-1.489	0.000	0.000	0.000	0.000
103	B	94	GLU	-1	-0.842	-0.905	20.780	-1.366	-1.366	0.000	0.000	0.000	0.000
104	B	95	ILE	0	0.015	0.019	15.118	0.003	0.003	0.000	0.000	0.000	0.000
105	B	96	LYS	1	0.852	0.914	18.048	1.601	1.601	0.000	0.000	0.000	0.000
106	B	97	LYS	1	0.788	0.880	20.405	1.417	1.417	0.000	0.000	0.000	0.000
107	B	98	ILE	0	-0.002	0.003	16.173	0.136	0.136	0.000	0.000	0.000	0.000
108	B	99	LYS	1	0.831	0.922	17.412	1.443	1.443	0.000	0.000	0.000	0.000
109	B	100	PRO	0	0.029	0.031	11.881	0.070	0.070	0.000	0.000	0.000	0.000
110	B	101	PRO	0	-0.029	-0.011	9.710	0.264	0.264	0.000	0.000	0.000	0.000
111	B	102	LEU	0	-0.005	-0.002	6.514	-0.240	-0.240	0.000	0.000	0.000	0.000
112	B	103	GLU	-1	-0.862	-0.929	10.803	-2.671	-2.671	0.000	0.000	0.000	0.000
113	B	104	ILE	0	0.004	0.011	10.415	-0.926	-0.926	0.000	0.000	0.000	0.000
114	B	105	LYS	1	0.911	0.967	13.171	3.562	3.562	0.000	0.000	0.000	0.000
115	B	106	ILE	0	-0.002	-0.005	15.520	-0.098	-0.098	0.000	0.000	0.000	0.000
116	B	107	GLU	-1	-0.899	-0.972	17.766	-2.534	-2.534	0.000	0.000	0.000	0.000
117	B	108	GLU	-1	-0.955	-0.968	13.200	-4.097	-4.097	0.000	0.000	0.000	0.000
118	B	109	ALA	0	-0.059	-0.019	15.707	-0.190	-0.190	0.000	0.000	0.000	0.000
119	B	110	LYS	1	0.891	0.945	16.604	2.341	2.341	0.000	0.000	0.000	0.000
120	B	111	ILE	0	0.030	0.020	18.748	-0.062	-0.062	0.000	0.000	0.000	0.000
121	B	112	TYR	0	0.036	0.011	18.655	0.253	0.253	0.000	0.000	0.000	0.000
122	B	113	LYS	1	0.902	0.956	23.392	0.989	0.989	0.000	0.000	0.000	0.000
123	B	114	THR	0	0.034	0.000	23.705	0.068	0.068	0.000	0.000	0.000	0.000
124	B	115	LYS	1	0.926	0.940	26.980	0.767	0.767	0.000	0.000	0.000	0.000
125	B	116	GLU	-1	-0.739	-0.822	25.831	-0.954	-0.954	0.000	0.000	0.000	0.000
126	B	117	GLY	0	0.028	0.022	26.439	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	118	TYR	0	-0.075	-0.042	23.321	0.063	0.063	0.000	0.000	0.000	0.000
128	B	119	LEU	0	0.040	0.042	18.032	0.007	0.007	0.000	0.000	0.000	0.000
129	B	120	ALA	0	-0.031	-0.018	17.585	0.102	0.102	0.000	0.000	0.000	0.000
130	B	121	VAL	0	0.047	0.022	14.153	-0.256	-0.256	0.000	0.000	0.000	0.000
131	B	122	GLY	0	0.052	0.026	12.319	0.397	0.397	0.000	0.000	0.000	0.000
132	B	123	ASN	0	-0.031	-0.032	9.372	0.250	0.250	0.000	0.000	0.000	0.000
133	B	124	TYR	0	0.003	-0.011	5.328	-0.530	-0.530	0.000	0.000	0.000	0.000
134	B	125	PHE	0	0.024	0.020	7.053	-0.597	-0.597	0.000	0.000	0.000	0.000
135	B	126	ILE	0	-0.003	0.008	9.846	0.706	0.706	0.000	0.000	0.000	0.000
136	B	127	LEU	0	-0.013	0.014	13.378	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	128	ASP	-1	-0.719	-0.874	16.322	-1.630	-1.630	0.000	0.000	0.000	0.000
138	B	129	PRO	0	-0.056	-0.032	19.145	0.026	0.026	0.000	0.000	0.000	0.000
139	B	130	ARG	1	0.772	0.866	21.667	1.156	1.156	0.000	0.000	0.000	0.000
140	B	131	GLY	0	0.005	0.022	21.474	0.080	0.080	0.000	0.000	0.000	0.000
141	B	132	ARG	1	0.728	0.847	17.070	1.448	1.448	0.000	0.000	0.000	0.000
142	B	133	LEU	0	-0.007	-0.011	12.347	-0.057	-0.057	0.000	0.000	0.000	0.000
143	B	134	PHE	0	0.025	0.006	11.169	-0.022	-0.022	0.000	0.000	0.000	0.000
144	B	135	ILE	0	-0.010	-0.018	6.771	-0.318	-0.318	0.000	0.000	0.000	0.000
145	B	136	PHE	0	0.020	0.000	5.565	1.261	1.261	0.000	0.000	0.000	0.000
148	B	139	PRO	0	0.065	0.021	6.257	1.143	1.143	0.000	0.000	0.000	0.000
149	B	140	SER	0	-0.047	-0.017	9.824	0.300	0.300	0.000	0.000	0.000	0.000
150	B	141	ILE	0	-0.013	0.003	6.908	0.768	0.768	0.000	0.000	0.000	0.000
151	B	142	ALA	0	0.027	0.021	10.709	0.276	0.276	0.000	0.000	0.000	0.000
152	B	143	ASN	0	-0.038	-0.039	12.565	0.055	0.055	0.000	0.000	0.000	0.000
153	B	144	LYS	1	0.957	0.985	12.415	0.897	0.897	0.000	0.000	0.000	0.000
154	B	145	ILE	0	0.032	0.027	10.716	0.136	0.136	0.000	0.000	0.000	0.000
155	B	146	LEU	0	-0.062	-0.052	15.082	0.225	0.225	0.000	0.000	0.000	0.000
156	B	147	LYS	1	0.834	0.935	17.873	0.794	0.794	0.000	0.000	0.000	0.000
157	B	148	TYR	0	-0.010	-0.024	17.752	0.100	0.100	0.000	0.000	0.000	0.000
158	B	149	ILE	0	-0.039	-0.016	17.441	0.014	0.014	0.000	0.000	0.000	0.000
159	B	150	TRP	0	-0.069	-0.034	20.016	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	151	LYS	1	0.950	0.964	23.860	0.670	0.670	0.000	0.000	0.000	0.000
161	B	152	TRP	-1	-0.808	-0.887	21.036	-1.031	-1.031	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:-8:ASP)