FMO DATABASE

FMODB ID: 9QKZ2

Calculation Name: 2HEY-R-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HEY

Chain ID: R

ChEMBL ID:

UniProt ID: P43488

Base Structure: X-ray

Registration Date: 2025-10-06

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-968962.452892
FMO2-HF: Nuclear repulsion	912124.568063
FMO2-HF: Total energy	-56837.884829
FMO2-MP2: Total energy	-56987.264872

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(R:29:LEU)

Summations of interaction energy for fragment #1(R:29:LEU)

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.
24.275	29.074	11.095	-3.015	-12.878	-0.051

Interaction energy analysis for fragmet #1(R:29:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.911

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	R	31	CYS	0	-0.028	0.005	2.600	-5.231	-2.829	4.886	-1.524	-5.764	-0.023
4	R	32	VAL	0	0.049	0.019	5.112	1.791	1.828	-0.001	-0.004	-0.031	0.000
9	R	37	PRO	0	0.013	0.001	2.364	-1.942	-1.523	2.252	-0.777	-1.894	0.000
10	R	38	SER	0	-0.027	-0.034	2.773	4.660	4.072	0.093	1.088	-0.593	-0.003
11	R	39	ASN	0	-0.011	-0.013	4.483	1.330	1.465	-0.001	-0.015	-0.119	0.000
12	R	40	ASP	-1	-0.854	-0.921	2.332	-46.997	-46.242	1.148	-0.686	-1.217	-0.004
13	R	41	ARG	1	0.907	0.945	2.519	20.380	21.840	2.710	-1.077	-3.093	-0.021
14	R	43	CYS	0	-0.157	-0.052	3.729	3.058	3.237	0.008	-0.020	-0.167	0.000
5	R	33	GLY	0	0.029	0.024	8.966	0.228	0.228	0.000	0.000	0.000	0.000
6	R	34	ASP	-1	-0.852	-0.912	11.184	-18.138	-18.138	0.000	0.000	0.000	0.000
7	R	35	THR	0	-0.088	-0.067	6.810	-1.232	-1.232	0.000	0.000	0.000	0.000
8	R	36	TYR	0	0.029	0.001	6.544	-0.167	-0.167	0.000	0.000	0.000	0.000
15	R	44	HIS	0	0.080	0.035	7.237	0.259	0.259	0.000	0.000	0.000	0.000
16	R	45	GLU	-1	-0.803	-0.865	10.366	-18.901	-18.901	0.000	0.000	0.000	0.000
17	R	46	CYS	0	-0.095	-0.028	12.752	0.210	0.210	0.000	0.000	0.000	0.000
18	R	47	ARG	1	1.023	1.001	15.942	15.061	15.061	0.000	0.000	0.000	0.000
19	R	48	PRO	0	0.075	0.041	18.898	0.220	0.220	0.000	0.000	0.000	0.000
20	R	49	GLY	0	-0.024	-0.006	22.437	0.019	0.019	0.000	0.000	0.000	0.000
21	R	50	ASN	0	-0.067	-0.042	20.294	0.521	0.521	0.000	0.000	0.000	0.000
22	R	51	GLY	0	0.054	0.031	20.458	-0.128	-0.128	0.000	0.000	0.000	0.000
23	R	52	MET	0	-0.082	-0.048	12.557	-0.264	-0.264	0.000	0.000	0.000	0.000
24	R	53	VAL	0	-0.056	-0.026	17.795	0.499	0.499	0.000	0.000	0.000	0.000
25	R	54	SER	0	0.005	-0.002	15.646	0.076	0.076	0.000	0.000	0.000	0.000
26	R	55	ARG	1	0.926	0.960	9.731	20.022	20.022	0.000	0.000	0.000	0.000
27	R	57	SER	0	-0.011	-0.022	9.726	-0.875	-0.875	0.000	0.000	0.000	0.000
28	R	58	ARG	1	0.964	0.966	10.013	20.168	20.168	0.000	0.000	0.000	0.000
29	R	59	SER	0	0.021	0.020	10.909	0.075	0.075	0.000	0.000	0.000	0.000
30	R	60	GLN	0	-0.024	-0.005	12.887	0.912	0.912	0.000	0.000	0.000	0.000
31	R	61	ASN	0	0.054	0.030	11.807	-2.591	-2.591	0.000	0.000	0.000	0.000
32	R	62	THR	0	0.029	0.008	11.337	-0.087	-0.087	0.000	0.000	0.000	0.000
33	R	63	VAL	0	-0.009	0.024	13.081	0.575	0.575	0.000	0.000	0.000	0.000
34	R	65	ARG	1	0.955	0.973	18.485	10.777	10.777	0.000	0.000	0.000	0.000
35	R	66	PRO	0	0.058	0.029	22.330	-0.109	-0.109	0.000	0.000	0.000	0.000
36	R	67	CYS	0	-0.097	-0.016	21.757	-0.124	-0.124	0.000	0.000	0.000	0.000
37	R	68	GLY	0	0.023	0.018	26.924	0.205	0.205	0.000	0.000	0.000	0.000
38	R	69	PRO	0	0.020	-0.014	30.212	-0.020	-0.020	0.000	0.000	0.000	0.000
39	R	70	GLY	0	0.025	0.022	33.641	0.043	0.043	0.000	0.000	0.000	0.000
40	R	71	PHE	0	-0.038	-0.023	28.193	-0.051	-0.051	0.000	0.000	0.000	0.000
41	R	72	TYR	0	0.010	0.008	27.655	-0.096	-0.096	0.000	0.000	0.000	0.000
42	R	73	ASN	0	-0.050	-0.060	20.550	-0.084	-0.084	0.000	0.000	0.000	0.000
43	R	74	ASP	-1	-0.799	-0.885	24.711	-10.966	-10.966	0.000	0.000	0.000	0.000
44	R	75	VAL	0	-0.025	0.000	20.845	-0.053	-0.053	0.000	0.000	0.000	0.000
45	R	76	VAL	0	0.023	0.014	14.992	0.166	0.166	0.000	0.000	0.000	0.000
46	R	77	SER	0	0.008	0.011	17.054	-0.061	-0.061	0.000	0.000	0.000	0.000
47	R	78	SER	0	-0.011	-0.069	12.643	-0.754	-0.754	0.000	0.000	0.000	0.000
48	R	79	LYS	1	0.929	0.961	15.088	13.575	13.575	0.000	0.000	0.000	0.000
49	R	80	PRO	0	0.046	0.027	18.602	0.018	0.018	0.000	0.000	0.000	0.000
50	R	82	LYS	1	0.876	0.940	24.440	11.232	11.232	0.000	0.000	0.000	0.000
51	R	83	PRO	0	0.022	0.018	27.109	0.078	0.078	0.000	0.000	0.000	0.000
52	R	84	CYS	0	-0.097	-0.037	30.834	-0.172	-0.172	0.000	0.000	0.000	0.000
53	R	85	THR	0	-0.026	-0.033	33.060	0.137	0.137	0.000	0.000	0.000	0.000
54	R	86	TRP	0	-0.012	-0.005	35.281	0.191	0.191	0.000	0.000	0.000	0.000
55	R	87	CYS	0	-0.031	0.003	37.723	0.138	0.138	0.000	0.000	0.000	0.000
56	R	88	ASN	0	0.009	0.004	41.381	0.303	0.303	0.000	0.000	0.000	0.000
57	R	89	LEU	0	0.012	0.008	43.709	0.085	0.085	0.000	0.000	0.000	0.000
58	R	90	ARG	1	0.927	0.959	47.056	6.297	6.297	0.000	0.000	0.000	0.000
59	R	91	SER	0	-0.040	-0.022	45.320	0.075	0.075	0.000	0.000	0.000	0.000
60	R	92	GLY	0	0.006	-0.003	47.710	0.043	0.043	0.000	0.000	0.000	0.000
61	R	93	SER	0	-0.037	-0.028	42.424	-0.011	-0.011	0.000	0.000	0.000	0.000
62	R	94	GLU	-1	-0.923	-0.968	44.695	-6.110	-6.110	0.000	0.000	0.000	0.000
63	R	95	ARG	1	0.944	0.954	40.359	6.839	6.839	0.000	0.000	0.000	0.000
64	R	96	LYS	1	0.960	0.999	41.332	7.204	7.204	0.000	0.000	0.000	0.000
65	R	97	GLN	0	-0.002	-0.020	37.400	0.099	0.099	0.000	0.000	0.000	0.000
66	R	98	LEU	0	-0.004	-0.007	37.884	-0.028	-0.028	0.000	0.000	0.000	0.000
67	R	100	THR	0	-0.003	-0.009	31.585	0.039	0.039	0.000	0.000	0.000	0.000
68	R	101	ALA	0	0.062	0.023	27.544	-0.168	-0.168	0.000	0.000	0.000	0.000
69	R	102	THR	0	0.023	0.007	25.802	-0.329	-0.329	0.000	0.000	0.000	0.000
70	R	103	GLN	0	-0.025	-0.015	27.680	-0.080	-0.080	0.000	0.000	0.000	0.000
71	R	104	ASP	-1	-0.687	-0.793	30.103	-8.737	-8.737	0.000	0.000	0.000	0.000
72	R	105	THR	0	-0.051	-0.048	32.047	0.097	0.097	0.000	0.000	0.000	0.000
73	R	106	VAL	0	-0.025	0.009	35.879	-0.048	-0.048	0.000	0.000	0.000	0.000
74	R	108	ARG	1	0.869	0.932	38.080	7.427	7.427	0.000	0.000	0.000	0.000
75	R	109	CYS	0	-0.085	0.008	41.732	-0.063	-0.063	0.000	0.000	0.000	0.000
76	R	110	ARG	1	1.011	1.010	45.540	5.950	5.950	0.000	0.000	0.000	0.000
77	R	111	ALA	0	0.036	0.025	49.173	-0.028	-0.028	0.000	0.000	0.000	0.000
78	R	112	GLY	0	-0.023	-0.012	51.901	0.068	0.068	0.000	0.000	0.000	0.000
79	R	113	THR	0	-0.098	-0.065	48.313	-0.007	-0.007	0.000	0.000	0.000	0.000
80	R	114	GLN	0	0.072	0.044	45.497	-0.077	-0.077	0.000	0.000	0.000	0.000
81	R	115	PRO	0	-0.016	-0.033	40.454	0.015	0.015	0.000	0.000	0.000	0.000
82	R	116	LEU	0	-0.027	-0.010	41.439	0.042	0.042	0.000	0.000	0.000	0.000
83	R	117	ASP	-1	-0.829	-0.909	35.031	-8.683	-8.683	0.000	0.000	0.000	0.000
84	R	118	SER	0	-0.058	-0.035	34.507	-0.006	-0.006	0.000	0.000	0.000	0.000
85	R	119	TYR	0	-0.003	-0.002	28.804	-0.145	-0.145	0.000	0.000	0.000	0.000
86	R	120	LYS	1	0.814	0.890	30.084	9.164	9.164	0.000	0.000	0.000	0.000
87	R	121	PRO	0	0.039	0.027	34.628	0.259	0.259	0.000	0.000	0.000	0.000
88	R	122	GLY	0	0.048	0.015	37.783	-0.004	-0.004	0.000	0.000	0.000	0.000
89	R	123	VAL	0	-0.051	-0.004	36.213	0.134	0.134	0.000	0.000	0.000	0.000
90	R	124	ASP	-1	-0.824	-0.907	39.533	-7.230	-7.230	0.000	0.000	0.000	0.000
91	R	126	ALA	0	0.067	0.025	44.737	0.053	0.053	0.000	0.000	0.000	0.000
92	R	127	PRO	0	0.011	-0.009	47.591	-0.012	-0.012	0.000	0.000	0.000	0.000
93	R	128	CYS	0	-0.105	-0.033	45.836	-0.014	-0.014	0.000	0.000	0.000	0.000
94	R	129	PRO	0	0.017	0.018	50.501	0.091	0.091	0.000	0.000	0.000	0.000
95	R	130	PRO	0	0.031	-0.010	53.386	0.052	0.052	0.000	0.000	0.000	0.000
96	R	131	GLY	0	0.017	0.027	56.247	-0.048	-0.048	0.000	0.000	0.000	0.000
97	R	132	HIS	0	-0.065	-0.035	51.424	-0.118	-0.118	0.000	0.000	0.000	0.000
98	R	133	PHE	0	-0.013	-0.002	53.727	0.036	0.036	0.000	0.000	0.000	0.000
99	R	134	SER	0	0.043	-0.012	48.123	-0.102	-0.102	0.000	0.000	0.000	0.000
100	R	135	PRO	0	0.032	0.019	49.766	0.080	0.080	0.000	0.000	0.000	0.000
101	R	136	GLY	0	0.015	0.017	48.012	0.038	0.038	0.000	0.000	0.000	0.000
102	R	137	ASP	-1	-0.897	-0.967	43.941	-7.024	-7.024	0.000	0.000	0.000	0.000
103	R	138	ASN	0	-0.045	-0.045	39.564	-0.013	-0.013	0.000	0.000	0.000	0.000
104	R	139	GLN	0	-0.046	-0.003	43.133	-0.069	-0.069	0.000	0.000	0.000	0.000
105	R	140	ALA	0	0.037	0.026	43.950	0.077	0.077	0.000	0.000	0.000	0.000
106	R	142	LYS	1	0.945	0.981	47.867	6.331	6.331	0.000	0.000	0.000	0.000
107	R	143	PRO	0	0.022	0.003	51.251	0.075	0.075	0.000	0.000	0.000	0.000
108	R	144	TRP	0	-0.031	-0.012	54.476	0.030	0.030	0.000	0.000	0.000	0.000
109	R	145	THR	0	-0.040	-0.048	57.742	-0.001	-0.001	0.000	0.000	0.000	0.000
110	R	146	ASN	0	-0.001	0.001	59.523	0.133	0.133	0.000	0.000	0.000	0.000
111	R	147	CYS	0	0.042	0.000	62.509	0.007	0.007	0.000	0.000	0.000	0.000
112	R	148	THR	0	-0.022	0.006	65.412	0.055	0.055	0.000	0.000	0.000	0.000
113	R	149	LEU	0	-0.050	-0.040	62.158	-0.016	-0.016	0.000	0.000	0.000	0.000
114	R	150	ALA	0	-0.028	-0.007	63.713	0.014	0.014	0.000	0.000	0.000	0.000
115	R	151	GLY	0	-0.002	0.004	65.647	0.031	0.031	0.000	0.000	0.000	0.000
116	R	152	LYS	1	0.892	0.954	64.727	4.900	4.900	0.000	0.000	0.000	0.000
117	R	153	HIS	0	0.033	0.015	69.463	-0.030	-0.030	0.000	0.000	0.000	0.000
118	R	154	THR	0	0.007	-0.027	65.949	-0.056	-0.056	0.000	0.000	0.000	0.000
119	R	155	LEU	0	-0.035	0.002	67.962	0.046	0.046	0.000	0.000	0.000	0.000
120	R	156	GLN	0	-0.017	-0.013	62.876	0.077	0.077	0.000	0.000	0.000	0.000
121	R	157	PRO	0	0.014	0.000	64.992	-0.068	-0.068	0.000	0.000	0.000	0.000
122	R	158	ALA	0	0.019	0.025	59.690	-0.033	-0.033	0.000	0.000	0.000	0.000
123	R	159	SER	0	-0.011	-0.018	59.167	0.038	0.038	0.000	0.000	0.000	0.000
124	R	160	ASN	0	0.037	0.010	55.273	-0.030	-0.030	0.000	0.000	0.000	0.000
125	R	161	SER	0	0.024	0.000	54.424	-0.116	-0.116	0.000	0.000	0.000	0.000
126	R	162	SER	0	-0.017	0.006	55.324	-0.051	-0.051	0.000	0.000	0.000	0.000
127	R	163	ASP	-1	-0.756	-0.836	56.690	-5.420	-5.420	0.000	0.000	0.000	0.000
128	R	164	ALA	0	-0.019	-0.015	58.381	0.068	0.068	0.000	0.000	0.000	0.000
129	R	165	ILE	0	-0.072	-0.031	61.653	-0.053	-0.053	0.000	0.000	0.000	0.000
130	R	166	CYS	-1	-0.854	-0.907	63.494	-4.650	-4.650	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(R:29:LEU)