FMO DATABASE

FMODB ID: NN15Q

Calculation Name: 2FA8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FA8

Chain ID: A

ChEMBL ID:

UniProt ID: A9CKJ2

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	86
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-602431.346393
FMO2-HF: Nuclear repulsion	568245.757482
FMO2-HF: Total energy	-34185.58891
FMO2-MP2: Total energy	-34285.437358

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-3.666	-1.471	0.067	-0.97	-1.292	-0.001

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.030

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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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	6	PRO	0	0.047	0.032	3.232	-2.336	-0.281	0.068	-0.956	-1.167	-0.001
4	A	7	ARG	1	0.826	0.902	4.313	0.724	0.864	-0.001	-0.014	-0.125	0.000
5	A	8	ILE	0	0.004	0.008	6.946	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.019	-0.004	10.695	0.141	0.141	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.017	0.005	13.650	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.840	0.920	14.440	0.203	0.203	0.000	0.000	0.000	0.000
9	A	12	TYR	0	0.022	-0.001	19.890	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	13	CYS	0	-0.117	-0.027	23.466	0.017	0.017	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.036	-0.001	26.307	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	15	GLN	0	0.044	0.026	28.263	0.004	0.004	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.014	0.005	30.007	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.001	-0.004	30.528	0.001	0.001	0.000	0.000	0.000	0.000
15	A	18	TRP	0	-0.048	-0.037	26.393	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.066	0.041	24.272	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.037	0.021	25.007	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.918	0.978	25.559	0.047	0.047	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.058	0.027	21.354	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.037	0.014	21.076	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.062	-0.028	22.211	0.007	0.007	0.000	0.000	0.000	0.000
22	A	25	MET	0	0.011	0.004	20.229	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.048	0.014	17.531	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.038	-0.026	17.724	0.018	0.018	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.839	-0.902	20.038	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.002	0.013	14.075	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.009	-0.001	13.986	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.059	-0.033	16.401	0.012	0.012	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.056	-0.035	17.631	0.010	0.010	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.022	0.006	12.764	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.008	0.028	12.331	0.010	0.010	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.024	-0.041	11.736	0.160	0.160	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.822	-0.873	9.663	0.127	0.127	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.013	-0.006	7.919	-0.353	-0.353	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.027	-0.019	6.396	0.426	0.426	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.839	-0.892	7.283	0.600	0.600	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.018	-0.002	10.360	-0.187	-0.187	0.000	0.000	0.000	0.000
38	A	41	SER	0	0.001	-0.013	12.154	0.064	0.064	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.030	-0.013	14.275	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.012	-0.005	14.927	0.027	0.027	0.000	0.000	0.000	0.000
41	A	44	PRO	0	0.009	0.013	19.126	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	45	SER	0	0.013	-0.003	21.888	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	46	THR	0	0.020	0.000	24.302	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.052	0.013	27.171	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.025	0.000	29.392	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.015	0.015	21.567	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.009	-0.025	22.025	0.017	0.017	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.822	-0.874	16.994	-0.228	-0.228	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.026	0.021	15.575	0.026	0.026	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.023	-0.031	12.860	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.023	0.011	9.163	0.059	0.059	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.828	-0.921	5.270	-2.160	-2.160	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.006	0.004	8.212	0.035	0.035	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.001	0.001	11.300	0.117	0.117	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.008	-0.012	13.483	0.012	0.012	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.037	0.034	14.627	0.016	0.016	0.000	0.000	0.000	0.000
57	A	60	TRP	0	-0.061	-0.036	17.348	0.028	0.028	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.810	-0.912	19.973	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.832	0.932	22.675	0.088	0.088	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.821	0.894	26.111	0.135	0.135	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.807	0.886	19.647	0.290	0.290	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.739	-0.841	23.129	-0.244	-0.244	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.010	0.020	26.300	0.007	0.007	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.004	-0.008	27.783	0.012	0.012	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.056	-0.045	25.375	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.026	0.037	21.577	0.006	0.006	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.031	0.016	24.699	0.018	0.018	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.012	-0.005	23.071	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.873	0.930	22.324	0.147	0.147	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.753	-0.886	22.678	-0.202	-0.202	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.031	-0.010	17.911	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.879	0.934	18.028	0.047	0.047	0.000	0.000	0.000	0.000
73	A	76	GLN	0	0.033	0.022	17.817	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.837	0.902	18.092	0.210	0.210	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.011	0.003	12.538	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.806	0.887	13.666	0.261	0.261	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.847	-0.919	15.053	-0.475	-0.475	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.060	-0.032	11.765	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.087	-0.039	9.296	-0.215	-0.215	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.860	-0.931	11.051	-0.559	-0.559	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.013	-0.002	13.959	0.118	0.118	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.941	-0.969	16.907	-0.447	-0.447	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.783	0.904	14.645	0.316	0.316	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.791	-0.873	19.051	-0.181	-0.181	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.070	-0.038	18.837	0.009	0.009	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.064	-0.051	22.969	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)