FMO DATABASE

FMODB ID: 89V7Y

Calculation Name: 2FRG-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FRG

Chain ID: P

ChEMBL ID:

UniProt ID: Q86YW5

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	OptH
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	104
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-767383.7259
FMO2-HF: Nuclear repulsion	726295.882111
FMO2-HF: Total energy	-41087.843789
FMO2-MP2: Total energy	-41204.947831

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(P:20:GLY)

Summations of interaction energy for fragment #1(P:20:GLY)

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.
1.583	3.104	-0.012	-0.733	-0.775	0

Interaction energy analysis for fragmet #1(P:20:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.012

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].
3	P	22	LEU	0	-0.014	-0.004	3.679	-0.441	1.096	-0.011	-0.722	-0.804
4	P	23	PRO	0	-0.038	0.000	4.942	0.536	0.520	-0.001	-0.011	0.029
5	P	24	GLU	-1	-0.791	-0.892	7.348	0.985	0.985	0.000	0.000	0.000
6	P	25	VAL	0	-0.038	-0.019	9.188	-0.271	-0.271	0.000	0.000	0.000
7	P	26	LEU	0	-0.018	-0.001	12.057	0.046	0.046	0.000	0.000	0.000
8	P	27	GLN	0	0.023	0.000	15.622	-0.072	-0.072	0.000	0.000	0.000
9	P	28	ALA	0	0.029	0.010	18.935	0.019	0.019	0.000	0.000	0.000
10	P	29	PRO	0	-0.002	0.029	22.131	-0.017	-0.017	0.000	0.000	0.000
11	P	30	VAL	0	0.071	0.028	25.675	0.003	0.003	0.000	0.000	0.000
12	P	31	GLY	0	-0.036	-0.017	27.687	0.003	0.003	0.000	0.000	0.000
13	P	32	SER	0	-0.070	-0.035	24.239	0.009	0.009	0.000	0.000	0.000
14	P	33	SER	0	0.022	0.003	23.926	-0.017	-0.017	0.000	0.000	0.000
15	P	34	ILE	0	-0.022	-0.004	17.386	0.018	0.018	0.000	0.000	0.000
16	P	35	LEU	0	-0.021	-0.012	19.025	-0.028	-0.028	0.000	0.000	0.000
17	P	36	VAL	0	0.025	0.024	12.894	0.036	0.036	0.000	0.000	0.000
18	P	37	GLN	0	0.039	0.015	13.661	-0.114	-0.114	0.000	0.000	0.000
19	P	38	CYS	0	-0.093	-0.016	11.492	0.145	0.145	0.000	0.000	0.000
20	P	39	HIS	0	0.063	0.021	10.243	-0.077	-0.077	0.000	0.000	0.000
21	P	40	TYR	0	-0.059	-0.053	11.710	-0.085	-0.085	0.000	0.000	0.000
22	P	41	ARG	1	0.982	0.986	11.457	0.361	0.361	0.000	0.000	0.000
23	P	42	LEU	0	0.079	0.033	15.802	-0.003	-0.003	0.000	0.000	0.000
24	P	43	GLN	0	-0.037	-0.028	18.370	-0.002	-0.002	0.000	0.000	0.000
25	P	44	ASP	-1	-0.895	-0.938	16.860	-0.167	-0.167	0.000	0.000	0.000
26	P	45	VAL	0	-0.015	-0.009	19.803	0.002	0.002	0.000	0.000	0.000
27	P	46	LYS	1	0.914	0.940	21.863	0.036	0.036	0.000	0.000	0.000
28	P	47	ALA	0	-0.003	0.026	20.197	-0.001	-0.001	0.000	0.000	0.000
29	P	48	GLN	0	-0.010	0.009	21.633	0.029	0.029	0.000	0.000	0.000
30	P	49	LYS	1	0.811	0.897	16.855	0.031	0.031	0.000	0.000	0.000
31	P	50	VAL	0	-0.002	-0.009	17.356	0.018	0.018	0.000	0.000	0.000
32	P	51	TRP	0	0.048	0.038	14.228	-0.022	-0.022	0.000	0.000	0.000
33	P	52	CYS	0	-0.093	-0.053	15.531	0.017	0.017	0.000	0.000	0.000
34	P	53	ARG	1	0.915	0.949	16.580	0.071	0.071	0.000	0.000	0.000
35	P	54	PHE	0	-0.046	-0.030	11.667	-0.035	-0.035	0.000	0.000	0.000
36	P	55	LEU	0	-0.029	-0.011	17.079	0.031	0.031	0.000	0.000	0.000
37	P	56	PRO	0	-0.016	-0.028	19.701	-0.025	-0.025	0.000	0.000	0.000
38	P	57	GLU	-1	-0.928	-0.954	21.424	-0.211	-0.211	0.000	0.000	0.000
39	P	58	GLY	0	0.039	0.029	18.368	-0.021	-0.021	0.000	0.000	0.000
40	P	60	GLN	0	0.039	0.025	17.553	-0.004	-0.004	0.000	0.000	0.000
41	P	61	PRO	0	-0.021	-0.024	20.323	0.012	0.012	0.000	0.000	0.000
42	P	62	LEU	0	-0.052	-0.018	20.290	0.013	0.013	0.000	0.000	0.000
43	P	63	VAL	0	-0.005	-0.004	21.732	0.010	0.010	0.000	0.000	0.000
44	P	64	SER	0	-0.005	0.007	21.362	-0.009	-0.009	0.000	0.000	0.000
45	P	65	SER	0	0.016	0.007	20.860	0.008	0.008	0.000	0.000	0.000
46	P	66	ALA	0	0.003	-0.010	22.949	-0.008	-0.008	0.000	0.000	0.000
47	P	67	VAL	0	-0.008	-0.004	23.938	0.008	0.008	0.000	0.000	0.000
48	P	68	ASP	-1	-0.912	-0.971	25.237	0.038	0.038	0.000	0.000	0.000
49	P	69	ARG	1	0.810	0.928	26.483	-0.004	-0.004	0.000	0.000	0.000
50	P	70	ARG	1	0.852	0.924	25.588	-0.055	-0.055	0.000	0.000	0.000
51	P	71	ALA	0	0.000	-0.001	24.317	-0.004	-0.004	0.000	0.000	0.000
52	P	72	PRO	0	-0.011	-0.013	24.777	0.003	0.003	0.000	0.000	0.000
53	P	73	ALA	0	0.043	0.026	23.460	-0.011	-0.011	0.000	0.000	0.000
54	P	74	GLY	0	-0.030	-0.016	25.451	0.008	0.008	0.000	0.000	0.000
55	P	75	ARG	1	0.936	0.945	27.722	0.010	0.010	0.000	0.000	0.000
56	P	76	ARG	1	0.826	0.900	25.652	-0.017	-0.017	0.000	0.000	0.000
57	P	77	THR	0	0.041	0.047	20.935	0.012	0.012	0.000	0.000	0.000
58	P	78	PHE	0	-0.026	-0.010	22.647	-0.013	-0.013	0.000	0.000	0.000
59	P	79	LEU	0	0.015	0.013	17.942	0.014	0.014	0.000	0.000	0.000
60	P	80	THR	0	0.045	0.010	20.956	-0.015	-0.015	0.000	0.000	0.000
61	P	81	ASP	-1	-0.781	-0.847	20.423	0.016	0.016	0.000	0.000	0.000
62	P	82	LEU	0	0.030	0.002	20.884	-0.005	-0.005	0.000	0.000	0.000
63	P	83	GLY	0	0.003	0.014	21.798	-0.003	-0.003	0.000	0.000	0.000
64	P	84	GLY	0	-0.046	-0.044	21.041	0.014	0.014	0.000	0.000	0.000
65	P	85	GLY	0	0.002	0.000	17.142	0.012	0.012	0.000	0.000	0.000
66	P	86	LEU	0	0.005	0.020	15.797	0.014	0.014	0.000	0.000	0.000
67	P	87	LEU	0	-0.023	-0.020	15.152	-0.030	-0.030	0.000	0.000	0.000
68	P	88	GLN	0	-0.009	0.006	16.141	0.030	0.030	0.000	0.000	0.000
69	P	89	VAL	0	0.017	0.002	15.933	-0.036	-0.036	0.000	0.000	0.000
70	P	90	GLU	-1	-0.817	-0.897	18.598	0.111	0.111	0.000	0.000	0.000
71	P	91	MET	0	-0.005	0.002	19.441	-0.020	-0.020	0.000	0.000	0.000
72	P	92	VAL	0	-0.010	-0.012	22.165	0.017	0.017	0.000	0.000	0.000
73	P	93	THR	0	-0.053	-0.039	25.507	-0.013	-0.013	0.000	0.000	0.000
74	P	94	LEU	0	-0.001	0.003	21.308	-0.012	-0.012	0.000	0.000	0.000
75	P	95	GLN	0	-0.029	-0.037	25.563	0.005	0.005	0.000	0.000	0.000
76	P	96	GLU	-1	-0.875	-0.944	25.411	0.010	0.010	0.000	0.000	0.000
77	P	97	GLU	-1	-0.874	-0.925	25.107	-0.005	-0.005	0.000	0.000	0.000
78	P	98	ASP	-1	-0.799	-0.869	22.242	0.002	0.002	0.000	0.000	0.000
79	P	99	ALA	0	0.021	0.038	20.453	0.000	0.000	0.000	0.000	0.000
80	P	100	GLY	0	0.003	-0.001	18.491	-0.022	-0.022	0.000	0.000	0.000
81	P	101	GLU	-1	-0.855	-0.921	10.868	-0.424	-0.424	0.000	0.000	0.000
82	P	102	TYR	0	-0.056	-0.049	13.823	-0.030	-0.030	0.000	0.000	0.000
83	P	103	GLY	0	0.026	0.003	11.893	-0.039	-0.039	0.000	0.000	0.000
84	P	105	MET	0	0.017	0.003	11.927	-0.104	-0.104	0.000	0.000	0.000
85	P	106	VAL	0	-0.012	-0.006	13.846	0.066	0.066	0.000	0.000	0.000
86	P	107	ASP	-1	-0.855	-0.940	16.084	-0.219	-0.219	0.000	0.000	0.000
87	P	108	GLY	0	0.050	0.019	19.091	0.026	0.026	0.000	0.000	0.000
88	P	109	ALA	0	-0.001	-0.014	21.129	-0.014	-0.014	0.000	0.000	0.000
89	P	110	ARG	1	0.891	0.944	19.471	0.152	0.152	0.000	0.000	0.000
90	P	111	GLY	0	0.020	0.027	19.246	-0.022	-0.022	0.000	0.000	0.000
91	P	112	PRO	0	0.003	0.012	16.709	-0.005	-0.005	0.000	0.000	0.000
92	P	113	GLN	0	-0.044	-0.029	11.642	-0.120	-0.120	0.000	0.000	0.000
93	P	114	ILE	0	0.008	0.000	8.667	0.091	0.091	0.000	0.000	0.000
94	P	115	LEU	0	-0.079	-0.040	8.827	-0.171	-0.171	0.000	0.000	0.000
95	P	116	HIS	0	-0.035	-0.036	7.012	-0.049	-0.049	0.000	0.000	0.000
96	P	117	ARG	1	0.873	0.936	5.860	1.400	1.400	0.000	0.000	0.000
97	P	118	VAL	0	0.017	0.015	8.834	0.229	0.229	0.000	0.000	0.000
98	P	119	SER	0	0.001	0.003	11.545	-0.078	-0.078	0.000	0.000	0.000
99	P	120	LEU	0	0.000	-0.005	13.348	0.079	0.079	0.000	0.000	0.000
100	P	121	ASN	0	-0.056	-0.034	15.278	-0.069	-0.069	0.000	0.000	0.000
101	P	122	ILE	0	0.030	0.010	19.177	0.024	0.024	0.000	0.000	0.000
102	P	123	LEU	0	-0.050	-0.030	21.737	-0.009	-0.009	0.000	0.000	0.000
103	P	124	PRO	0	0.020	0.012	24.491	-0.007	-0.007	0.000	0.000	0.000
104	P	125	PRO	0	-0.006	0.002	27.805	0.008	0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:20:GLY)