FMO DATABASE

FMODB ID: 2GZ3R

Calculation Name: 2FQH-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FQH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HJM9

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	109
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-810896.658215
FMO2-HF: Nuclear repulsion	766357.605742
FMO2-HF: Total energy	-44539.052473
FMO2-MP2: Total energy	-44662.928721

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-84.139	-79.892	0.385	-1.732	-2.901	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.884

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	GLU	-1	-0.905	-0.951	3.857	-35.176	-33.287	-0.019	-0.794	-1.077	-0.003
75	A	75	TYR	0	-0.025	-0.025	2.566	-8.989	-7.711	0.328	-0.674	-0.932	-0.008
79	A	79	ARG	1	0.832	0.905	2.903	49.756	50.392	0.060	-0.160	-0.536	-0.001
80	A	80	ASN	0	0.038	0.034	4.977	2.059	2.187	-0.001	-0.005	-0.122	0.000
81	A	81	VAL	0	-0.053	-0.027	3.355	-5.545	-5.229	0.017	-0.099	-0.234	-0.001
4	A	4	VAL	0	0.059	0.050	6.127	0.626	0.626	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.022	-0.006	9.535	0.307	0.307	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.009	0.010	11.961	0.946	0.946	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.003	0.002	15.497	0.834	0.834	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.021	0.002	18.541	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.019	-0.002	21.914	0.571	0.571	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.052	0.021	25.226	0.046	0.046	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.920	0.959	26.256	10.225	10.225	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.859	-0.924	21.981	-13.779	-13.779	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.009	0.003	23.944	-0.293	-0.293	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.031	0.013	23.229	0.384	0.384	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.085	-0.060	18.238	0.161	0.161	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.925	0.947	16.410	17.801	17.801	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.036	0.032	19.997	0.681	0.681	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.801	0.899	21.234	11.589	11.589	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.023	0.018	23.544	0.544	0.544	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.049	-0.035	22.342	0.420	0.420	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.068	0.039	17.219	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.034	0.033	17.540	-0.544	-0.544	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.048	-0.051	18.971	0.117	0.117	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.007	0.025	21.157	0.442	0.442	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.042	-0.022	22.955	0.301	0.301	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.036	-0.025	26.298	0.497	0.497	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.016	-0.008	26.722	-0.276	-0.276	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.011	0.005	28.012	0.476	0.476	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.841	-0.925	27.772	-10.869	-10.869	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.058	-0.027	29.130	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.032	-0.004	27.832	0.531	0.531	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.017	-0.003	26.625	-0.196	-0.196	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.822	-0.891	21.964	-13.968	-13.968	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.011	0.009	19.734	0.216	0.216	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.043	-0.031	14.311	0.087	0.087	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.053	0.016	15.076	-1.153	-1.153	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.873	-0.917	15.079	-17.636	-17.636	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.845	-0.920	17.688	-15.601	-15.601	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.005	0.023	20.435	0.307	0.307	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.044	0.005	24.196	0.046	0.046	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.021	-0.017	25.959	0.422	0.422	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.044	-0.006	27.435	0.405	0.405	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.026	-0.027	26.537	0.355	0.355	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.898	-0.944	26.546	-10.837	-10.837	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.040	-0.010	26.225	-0.272	-0.272	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.077	-0.046	22.469	-0.177	-0.177	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.001	0.006	21.197	-0.669	-0.669	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.001	-0.012	21.517	0.292	0.292	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.949	-0.955	16.776	-18.296	-18.296	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.020	-0.016	17.954	-0.541	-0.541	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.056	-0.026	12.696	0.081	0.081	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.051	-0.027	13.295	-3.611	-3.611	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.006	0.007	12.605	0.572	0.572	0.000	0.000	0.000	0.000
54	A	54	MET	0	0.057	0.013	16.484	0.550	0.550	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.921	-0.962	17.351	-17.759	-17.759	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.807	-0.909	18.193	-16.682	-16.682	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.006	0.006	19.877	0.583	0.583	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.013	-0.013	22.953	0.678	0.678	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.841	0.922	18.245	16.622	16.622	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.015	0.008	22.748	0.205	0.205	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.026	-0.030	25.449	0.564	0.564	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.019	0.001	25.040	0.454	0.454	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.786	0.873	20.936	14.357	14.357	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.039	-0.008	26.832	0.158	0.158	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.115	-0.059	30.146	0.521	0.521	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.002	0.011	29.277	0.282	0.282	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.973	-0.978	25.614	-11.845	-11.845	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.840	-0.930	22.744	-13.577	-13.577	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.056	-0.010	17.264	-0.464	-0.464	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.861	0.916	17.473	15.598	15.598	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.007	0.024	10.857	0.144	0.144	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.870	-0.931	11.722	-23.190	-23.190	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.042	0.023	7.630	-2.145	-2.145	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.008	-0.010	7.682	-0.444	-0.444	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.041	-0.040	5.430	-1.583	-1.583	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.034	0.045	7.803	1.514	1.514	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.051	0.033	7.343	2.383	2.383	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.013	0.011	6.598	3.064	3.064	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.019	0.026	9.806	0.938	0.938	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.842	0.914	11.638	17.216	17.216	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.058	-0.045	15.475	-0.466	-0.466	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.089	0.030	17.842	0.090	0.090	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-1.008	-0.997	21.404	-13.909	-13.909	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.870	-0.921	24.209	-10.088	-10.088	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.746	0.858	25.927	11.067	11.067	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.059	0.031	30.416	0.316	0.316	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.954	0.957	34.124	8.119	8.119	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.028	0.030	35.358	0.152	0.152	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.000	0.013	29.109	-0.112	-0.112	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.047	0.013	33.977	0.044	0.044	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.948	0.957	30.274	9.675	9.675	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.033	-0.010	30.579	-0.259	-0.259	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.049	0.042	26.863	-0.104	-0.104	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.009	-0.015	23.979	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.009	-0.002	23.095	-0.191	-0.191	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.059	0.042	19.341	-0.456	-0.456	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.091	0.039	13.676	0.489	0.489	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.005	0.007	16.467	-0.176	-0.176	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.846	0.926	18.454	13.632	13.632	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.808	-0.910	12.893	-21.532	-21.532	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.058	0.022	13.901	0.153	0.153	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.740	0.847	16.742	13.904	13.904	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.045	-0.004	16.198	0.634	0.634	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.083	-0.044	17.953	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	109	ASP	-2	-1.731	-1.832	19.461	-26.760	-26.760	0.000	0.000	0.000	0.000

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