FMO DATABASE

FMODB ID: YY412

Calculation Name: 3FX7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FX7

Chain ID: A

ChEMBL ID:

UniProt ID: O24902

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	84
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-551058.765641
FMO2-HF: Nuclear repulsion	515281.774119
FMO2-HF: Total energy	-35776.991522
FMO2-MP2: Total energy	-35882.8799

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-6.633	-3.519	0.624	-1.328	-2.409	0.007

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.024

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	A	7	ASP	-1	-0.801	-0.891	3.868	-2.228	-0.828	0.000	-0.586	-0.814	0.002
4	A	8	THR	0	-0.015	-0.047	5.850	0.692	0.692	0.000	0.000	0.000	0.000
5	A	9	GLH	0	-0.067	-0.060	7.937	0.199	0.199	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.981	-0.994	8.055	-1.362	-1.362	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.003	-0.016	7.923	0.178	0.178	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.793	0.859	11.075	-0.674	-0.674	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.850	-0.890	13.495	0.154	0.154	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.043	-0.013	13.027	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.003	-0.004	13.456	0.012	0.012	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.031	0.021	16.096	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.032	-0.016	18.322	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.002	0.000	16.925	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.794	-0.891	19.658	0.642	0.642	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.830	0.893	21.919	-0.234	-0.234	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.026	-0.014	22.584	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.823	0.900	21.575	-0.542	-0.542	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.938	-0.952	25.533	0.275	0.275	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.006	0.007	27.847	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.005	-0.002	26.563	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.847	0.908	27.377	-0.357	-0.357	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.831	-0.901	31.562	0.168	0.168	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.872	-0.951	33.071	0.100	0.100	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.045	-0.013	33.345	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.048	-0.035	35.074	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.030	0.010	37.458	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.010	-0.002	37.465	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	33	SER	0	0.018	-0.002	39.151	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.061	-0.038	40.949	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	35	HIS	0	-0.009	0.005	43.112	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.013	-0.008	43.363	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	37	HIS	0	-0.034	-0.027	43.285	0.003	0.003	0.000	0.000	0.000	0.000
34	A	38	ASN	0	0.032	0.015	46.840	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.021	0.008	48.121	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.814	-0.897	50.264	0.079	0.079	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.061	-0.035	53.825	0.000	0.000	0.000	0.000	0.000	0.000
38	A	42	TRP	0	-0.063	-0.026	46.322	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.838	0.883	52.084	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.808	-0.899	52.801	0.057	0.057	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.073	0.031	51.776	0.003	0.003	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.894	0.945	48.768	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.907	0.979	47.363	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.883	-0.950	46.994	0.091	0.091	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.767	0.868	43.655	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	50	PHE	0	0.002	-0.009	40.908	0.004	0.004	0.000	0.000	0.000	0.000
47	A	51	SER	0	0.007	0.003	42.181	0.005	0.005	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.799	-0.875	41.627	0.119	0.119	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.025	0.003	37.991	0.010	0.010	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.000	0.008	37.509	0.009	0.009	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.802	-0.904	37.323	0.160	0.160	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.029	-0.026	35.644	0.021	0.021	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.020	0.014	32.155	0.015	0.015	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.823	0.902	32.540	-0.144	-0.144	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.054	-0.016	32.638	0.019	0.019	0.000	0.000	0.000	0.000
56	A	60	THR	0	0.046	0.007	28.594	0.020	0.020	0.000	0.000	0.000	0.000
57	A	61	PHE	0	-0.035	-0.030	28.193	0.022	0.022	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.028	-0.013	27.869	0.031	0.031	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.910	-0.957	27.128	0.322	0.322	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.023	-0.012	20.975	0.050	0.050	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.798	-0.869	23.069	0.476	0.476	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.934	-0.968	23.537	0.528	0.528	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.050	0.027	20.708	0.067	0.067	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.008	-0.016	18.867	0.114	0.114	0.000	0.000	0.000	0.000
65	A	69	GLN	0	0.013	0.009	18.641	0.033	0.033	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.926	-0.959	18.189	0.932	0.932	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.043	-0.019	13.741	0.354	0.354	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.015	-0.007	14.093	0.232	0.232	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.022	-0.006	15.283	0.101	0.101	0.000	0.000	0.000	0.000
70	A	74	TRP	0	0.013	-0.002	7.132	0.345	0.345	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.008	-0.004	9.342	0.474	0.474	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.823	0.900	10.697	-0.552	-0.552	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.845	-0.902	12.610	1.291	1.291	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.897	0.963	3.271	-9.588	-9.020	0.043	-0.200	-0.410	0.001
75	A	79	ILE	0	0.000	-0.010	7.540	0.792	0.792	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.815	0.897	9.144	-1.323	-1.323	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.030	0.018	7.716	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.041	-0.026	2.801	0.051	1.197	0.581	-0.542	-1.185	0.004
79	A	83	GLU	-1	-0.750	-0.818	6.663	0.209	0.209	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.936	-0.982	9.112	0.987	0.987	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.941	-0.966	6.349	1.080	1.080	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.052	-0.017	6.031	-0.632	-0.632	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.083	-0.034	8.344	-0.286	-0.286	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-1.090	-1.040	11.272	0.345	0.345	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)