FMO DATABASE

FMODB ID: MNL3Z

Calculation Name: 2FQM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FQM

Chain ID: A

ChEMBL ID:

UniProt ID: P04880

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-321755.803133
FMO2-HF: Nuclear repulsion	295926.368925
FMO2-HF: Total energy	-25829.434208
FMO2-MP2: Total energy	-25904.599646

3D Structure

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:107:ASP)

Summations of interaction energy for fragment #1(A:107: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.
0.42800000000001	2.059	-0.013	-0.823	-0.795	0.004

Interaction energy analysis for fragmet #1(A:107:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.916 / q_NPA : -0.966

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	109	LYS	1	0.822	0.892	3.844	-28.176	-26.545	-0.013	-0.823	-0.795	0.004
4	A	110	GLN	0	0.008	0.022	6.097	-0.940	-0.940	0.000	0.000	0.000	0.000
5	A	111	PRO	0	-0.033	-0.026	8.877	-0.762	-0.762	0.000	0.000	0.000	0.000
6	A	112	GLU	-1	-0.800	-0.881	9.936	24.075	24.075	0.000	0.000	0.000	0.000
7	A	113	LEU	0	-0.007	-0.021	13.176	-0.704	-0.704	0.000	0.000	0.000	0.000
8	A	114	GLU	-1	-0.817	-0.888	15.088	17.921	17.921	0.000	0.000	0.000	0.000
9	A	115	SER	0	-0.064	-0.044	17.785	-0.502	-0.502	0.000	0.000	0.000	0.000
10	A	116	ASP	-1	-0.906	-0.945	21.316	12.496	12.496	0.000	0.000	0.000	0.000
11	A	117	GLU	-1	-0.931	-0.965	24.084	9.324	9.324	0.000	0.000	0.000	0.000
12	A	118	HIS	0	-0.071	-0.039	27.186	-0.096	-0.096	0.000	0.000	0.000	0.000
13	A	119	GLY	0	0.007	0.009	25.544	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	120	LYS	1	0.929	0.956	21.653	-11.342	-11.342	0.000	0.000	0.000	0.000
15	A	121	THR	0	0.023	0.017	18.239	-0.435	-0.435	0.000	0.000	0.000	0.000
16	A	122	LEU	0	-0.017	-0.007	16.010	0.420	0.420	0.000	0.000	0.000	0.000
17	A	123	ARG	1	0.832	0.917	12.809	-18.792	-18.792	0.000	0.000	0.000	0.000
18	A	124	LEU	0	-0.017	-0.018	13.302	0.742	0.742	0.000	0.000	0.000	0.000
19	A	125	THR	0	0.021	0.004	7.498	-1.133	-1.133	0.000	0.000	0.000	0.000
20	A	126	LEU	0	-0.035	-0.017	10.838	-0.285	-0.285	0.000	0.000	0.000	0.000
21	A	127	PRO	0	0.012	0.019	8.960	2.219	2.219	0.000	0.000	0.000	0.000
22	A	128	GLU	-1	-0.831	-0.918	5.173	30.514	30.514	0.000	0.000	0.000	0.000
23	A	129	GLY	0	-0.045	-0.022	7.766	-1.181	-1.181	0.000	0.000	0.000	0.000
24	A	130	LEU	0	-0.055	-0.019	10.036	-2.179	-2.179	0.000	0.000	0.000	0.000
25	A	131	SER	0	0.011	-0.030	13.069	-0.353	-0.353	0.000	0.000	0.000	0.000
26	A	132	GLY	0	0.008	-0.024	16.439	0.036	0.036	0.000	0.000	0.000	0.000
27	A	133	GLU	-1	-0.882	-0.925	18.367	12.438	12.438	0.000	0.000	0.000	0.000
28	A	134	GLN	0	0.089	0.058	16.301	0.209	0.209	0.000	0.000	0.000	0.000
29	A	135	LYS	1	0.945	0.989	11.493	-22.599	-22.599	0.000	0.000	0.000	0.000
30	A	136	SER	0	-0.014	0.011	16.637	-0.232	-0.232	0.000	0.000	0.000	0.000
31	A	137	GLN	0	0.033	-0.009	19.752	-0.636	-0.636	0.000	0.000	0.000	0.000
32	A	138	TRP	0	0.027	0.023	14.403	-0.363	-0.363	0.000	0.000	0.000	0.000
33	A	139	MET	0	0.005	-0.008	17.983	-0.422	-0.422	0.000	0.000	0.000	0.000
34	A	140	LEU	0	-0.013	-0.009	19.578	-0.561	-0.561	0.000	0.000	0.000	0.000
35	A	141	THR	0	0.029	0.018	20.047	-0.590	-0.590	0.000	0.000	0.000	0.000
36	A	142	ILE	0	0.008	0.014	17.295	-0.472	-0.472	0.000	0.000	0.000	0.000
37	A	143	LYS	1	0.923	0.958	21.056	-11.551	-11.551	0.000	0.000	0.000	0.000
38	A	144	ALA	0	-0.001	-0.013	24.229	-0.496	-0.496	0.000	0.000	0.000	0.000
39	A	145	VAL	0	0.018	0.019	22.796	-0.470	-0.470	0.000	0.000	0.000	0.000
40	A	146	VAL	0	0.007	0.006	23.639	-0.417	-0.417	0.000	0.000	0.000	0.000
41	A	147	GLN	0	0.045	0.018	26.216	-0.606	-0.606	0.000	0.000	0.000	0.000
42	A	148	SER	0	0.001	0.000	27.969	-0.379	-0.379	0.000	0.000	0.000	0.000
43	A	149	ALA	0	0.027	0.006	27.791	-0.344	-0.344	0.000	0.000	0.000	0.000
44	A	150	LYS	1	0.853	0.938	29.889	-9.434	-9.434	0.000	0.000	0.000	0.000
45	A	151	HIS	0	-0.099	-0.046	32.494	-0.476	-0.476	0.000	0.000	0.000	0.000
46	A	152	TRP	0	-0.070	-0.045	32.213	-0.315	-0.315	0.000	0.000	0.000	0.000
47	A	153	ASN	0	0.092	0.056	32.272	0.425	0.425	0.000	0.000	0.000	0.000
48	A	154	LEU	0	0.037	-0.018	26.818	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	155	ALA	0	-0.017	0.009	29.397	0.195	0.195	0.000	0.000	0.000	0.000
50	A	156	GLU	-1	-0.961	-0.976	30.435	8.471	8.471	0.000	0.000	0.000	0.000
51	A	157	CYS	0	-0.139	-0.054	30.430	-0.276	-0.276	0.000	0.000	0.000	0.000
52	A	158	THR	0	-0.004	0.004	29.764	0.087	0.087	0.000	0.000	0.000	0.000
53	A	159	PHE	0	0.014	0.002	20.859	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	160	GLU	-1	-0.849	-0.909	24.955	10.261	10.261	0.000	0.000	0.000	0.000
55	A	161	ALA	0	0.022	0.005	21.577	0.078	0.078	0.000	0.000	0.000	0.000
56	A	162	SER	0	-0.042	-0.038	23.605	-0.516	-0.516	0.000	0.000	0.000	0.000
57	A	163	GLY	0	0.012	0.012	24.466	0.240	0.240	0.000	0.000	0.000	0.000
58	A	164	GLU	-1	-0.944	-0.963	20.732	14.637	14.637	0.000	0.000	0.000	0.000
59	A	165	GLY	0	0.018	-0.006	22.137	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	166	VAL	0	-0.045	-0.012	20.911	0.108	0.108	0.000	0.000	0.000	0.000
61	A	167	ILE	0	-0.011	0.002	24.004	-0.419	-0.419	0.000	0.000	0.000	0.000
62	A	168	ILE	0	0.035	0.007	25.441	0.169	0.169	0.000	0.000	0.000	0.000
63	A	169	LYS	1	0.802	0.906	29.130	-9.902	-9.902	0.000	0.000	0.000	0.000
64	A	170	LYS	1	1.022	1.010	32.769	-8.162	-8.162	0.000	0.000	0.000	0.000
65	A	171	ARG	1	0.966	0.990	35.547	-7.927	-7.927	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:107:ASP)