FMO DATABASE

FMODB ID: JQ9Y9

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-768054.922975
FMO2-HF: Nuclear repulsion	726966.640089
FMO2-HF: Total energy	-41088.282886
FMO2-MP2: Total energy	-41205.382985

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.
-0.697	1.13	-0.004	-1.051	-0.772	0.004

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 : 0.055 / q_NPA : 0.026

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	P	22	LEU	0	-0.015	-0.006	3.629	-0.382	1.466	-0.003	-0.996	-0.849	0.004
4	P	23	PRO	0	-0.040	0.001	4.056	-1.766	-1.787	-0.001	-0.055	0.077	0.000
5	P	24	GLU	-1	-0.822	-0.915	6.474	-0.061	-0.061	0.000	0.000	0.000	0.000
6	P	25	VAL	0	-0.044	-0.033	8.243	-0.060	-0.060	0.000	0.000	0.000	0.000
7	P	26	LEU	0	-0.008	0.007	11.343	0.138	0.138	0.000	0.000	0.000	0.000
8	P	27	GLN	0	0.018	-0.004	14.673	-0.014	-0.014	0.000	0.000	0.000	0.000
9	P	28	ALA	0	0.011	0.011	18.135	0.039	0.039	0.000	0.000	0.000	0.000
10	P	29	PRO	0	0.023	0.036	20.986	-0.014	-0.014	0.000	0.000	0.000	0.000
11	P	30	VAL	0	0.058	0.030	24.757	0.001	0.001	0.000	0.000	0.000	0.000
12	P	31	GLY	0	-0.027	-0.008	26.967	0.014	0.014	0.000	0.000	0.000	0.000
13	P	32	SER	0	-0.054	-0.039	23.452	0.008	0.008	0.000	0.000	0.000	0.000
14	P	33	SER	0	-0.013	-0.022	23.084	-0.005	-0.005	0.000	0.000	0.000	0.000
15	P	34	ILE	0	-0.018	-0.001	16.679	0.013	0.013	0.000	0.000	0.000	0.000
16	P	35	LEU	0	0.005	0.005	18.353	-0.003	-0.003	0.000	0.000	0.000	0.000
17	P	36	VAL	0	0.028	0.022	12.188	0.011	0.011	0.000	0.000	0.000	0.000
18	P	37	GLN	0	0.021	0.007	13.104	-0.010	-0.010	0.000	0.000	0.000	0.000
19	P	38	CYS	0	-0.094	-0.006	11.149	0.149	0.149	0.000	0.000	0.000	0.000
20	P	39	HIS	0	0.053	0.020	10.108	0.080	0.080	0.000	0.000	0.000	0.000
21	P	40	TYR	0	-0.053	-0.054	11.912	-0.059	-0.059	0.000	0.000	0.000	0.000
22	P	41	ARG	1	0.904	0.952	12.249	-0.012	-0.012	0.000	0.000	0.000	0.000
23	P	42	LEU	0	0.050	0.014	15.861	-0.040	-0.040	0.000	0.000	0.000	0.000
24	P	43	GLN	0	-0.019	-0.019	18.589	-0.017	-0.017	0.000	0.000	0.000	0.000
25	P	44	ASP	-1	-0.864	-0.931	16.000	-0.019	-0.019	0.000	0.000	0.000	0.000
26	P	45	VAL	0	-0.014	-0.006	19.450	-0.025	-0.025	0.000	0.000	0.000	0.000
27	P	46	LYS	1	0.906	0.938	21.709	-0.015	-0.015	0.000	0.000	0.000	0.000
28	P	47	ALA	0	-0.017	0.016	19.920	-0.008	-0.008	0.000	0.000	0.000	0.000
29	P	48	GLN	0	0.000	0.005	21.203	0.019	0.019	0.000	0.000	0.000	0.000
30	P	49	LYS	1	0.798	0.893	17.042	0.034	0.034	0.000	0.000	0.000	0.000
31	P	50	VAL	0	-0.015	-0.013	17.200	0.022	0.022	0.000	0.000	0.000	0.000
32	P	51	TRP	0	0.058	0.033	13.300	-0.054	-0.054	0.000	0.000	0.000	0.000
33	P	52	CYS	0	-0.082	-0.044	15.064	0.017	0.017	0.000	0.000	0.000	0.000
34	P	53	ARG	1	0.884	0.925	16.141	0.309	0.309	0.000	0.000	0.000	0.000
35	P	54	PHE	0	-0.053	-0.034	11.641	0.005	0.005	0.000	0.000	0.000	0.000
36	P	55	LEU	0	-0.013	-0.006	16.810	0.041	0.041	0.000	0.000	0.000	0.000
37	P	56	PRO	0	-0.017	-0.028	19.620	-0.033	-0.033	0.000	0.000	0.000	0.000
38	P	57	GLU	-1	-0.908	-0.933	21.314	-0.323	-0.323	0.000	0.000	0.000	0.000
39	P	58	GLY	0	0.007	0.003	17.897	-0.007	-0.007	0.000	0.000	0.000	0.000
40	P	60	GLN	0	0.026	0.021	17.156	0.034	0.034	0.000	0.000	0.000	0.000
41	P	61	PRO	0	-0.019	-0.022	20.049	-0.009	-0.009	0.000	0.000	0.000	0.000
42	P	62	LEU	0	-0.049	-0.014	19.891	0.022	0.022	0.000	0.000	0.000	0.000
43	P	63	VAL	0	-0.002	0.001	21.376	0.025	0.025	0.000	0.000	0.000	0.000
44	P	64	SER	0	-0.036	-0.016	21.074	-0.026	-0.026	0.000	0.000	0.000	0.000
45	P	65	SER	0	0.002	0.003	20.720	0.013	0.013	0.000	0.000	0.000	0.000
46	P	66	ALA	0	-0.001	-0.009	22.796	0.003	0.003	0.000	0.000	0.000	0.000
47	P	67	VAL	0	0.006	-0.003	23.716	0.001	0.001	0.000	0.000	0.000	0.000
48	P	68	ASP	-1	-0.872	-0.922	25.041	0.003	0.003	0.000	0.000	0.000	0.000
49	P	69	ARG	1	0.768	0.873	25.890	0.019	0.019	0.000	0.000	0.000	0.000
50	P	70	ARG	1	0.842	0.906	24.922	0.064	0.064	0.000	0.000	0.000	0.000
51	P	71	ALA	0	0.017	0.016	24.191	0.001	0.001	0.000	0.000	0.000	0.000
52	P	72	PRO	0	-0.008	-0.022	24.428	-0.013	-0.013	0.000	0.000	0.000	0.000
53	P	73	ALA	0	0.028	0.014	23.124	-0.008	-0.008	0.000	0.000	0.000	0.000
54	P	74	GLY	0	0.007	-0.003	25.221	-0.001	-0.001	0.000	0.000	0.000	0.000
55	P	75	ARG	1	0.916	0.944	27.306	0.148	0.148	0.000	0.000	0.000	0.000
56	P	76	ARG	1	0.748	0.851	24.493	0.191	0.191	0.000	0.000	0.000	0.000
57	P	77	THR	0	0.048	0.039	20.438	-0.005	-0.005	0.000	0.000	0.000	0.000
58	P	78	PHE	0	-0.009	-0.014	21.906	0.014	0.014	0.000	0.000	0.000	0.000
59	P	79	LEU	0	0.002	0.011	17.724	-0.016	-0.016	0.000	0.000	0.000	0.000
60	P	80	THR	0	0.032	0.008	20.428	0.011	0.011	0.000	0.000	0.000	0.000
61	P	81	ASP	-1	-0.763	-0.833	20.098	-0.003	-0.003	0.000	0.000	0.000	0.000
62	P	82	LEU	0	0.009	-0.010	20.301	0.000	0.000	0.000	0.000	0.000	0.000
63	P	83	GLY	0	0.006	0.010	21.801	0.010	0.010	0.000	0.000	0.000	0.000
64	P	84	GLY	0	-0.038	-0.036	20.872	0.011	0.011	0.000	0.000	0.000	0.000
65	P	85	GLY	0	0.019	0.009	17.335	0.037	0.037	0.000	0.000	0.000	0.000
66	P	86	LEU	0	-0.007	0.012	15.786	0.008	0.008	0.000	0.000	0.000	0.000
67	P	87	LEU	0	-0.009	-0.017	14.824	-0.025	-0.025	0.000	0.000	0.000	0.000
68	P	88	GLN	0	-0.017	-0.007	15.680	0.005	0.005	0.000	0.000	0.000	0.000
69	P	89	VAL	0	0.013	0.000	15.115	-0.017	-0.017	0.000	0.000	0.000	0.000
70	P	90	GLU	-1	-0.807	-0.874	17.907	-0.047	-0.047	0.000	0.000	0.000	0.000
71	P	91	MET	0	-0.030	-0.008	18.712	-0.034	-0.034	0.000	0.000	0.000	0.000
72	P	92	VAL	0	0.003	-0.003	21.421	0.012	0.012	0.000	0.000	0.000	0.000
73	P	93	THR	0	-0.031	-0.028	24.736	-0.008	-0.008	0.000	0.000	0.000	0.000
74	P	94	LEU	0	-0.002	0.009	20.623	-0.004	-0.004	0.000	0.000	0.000	0.000
75	P	95	GLN	0	-0.015	-0.022	24.842	0.027	0.027	0.000	0.000	0.000	0.000
76	P	96	GLU	-1	-0.879	-0.945	24.641	-0.195	-0.195	0.000	0.000	0.000	0.000
77	P	97	GLU	-1	-0.837	-0.902	24.662	-0.204	-0.204	0.000	0.000	0.000	0.000
78	P	98	ASP	-1	-0.769	-0.839	21.117	-0.240	-0.240	0.000	0.000	0.000	0.000
79	P	99	ALA	0	0.011	0.027	19.881	-0.041	-0.041	0.000	0.000	0.000	0.000
80	P	100	GLY	0	0.016	0.012	17.773	0.013	0.013	0.000	0.000	0.000	0.000
81	P	101	GLU	-1	-0.847	-0.907	10.281	-1.609	-1.609	0.000	0.000	0.000	0.000
82	P	102	TYR	0	-0.037	-0.041	13.158	0.084	0.084	0.000	0.000	0.000	0.000
83	P	103	GLY	0	0.038	0.003	11.424	-0.216	-0.216	0.000	0.000	0.000	0.000
84	P	105	MET	0	0.002	-0.003	11.833	-0.136	-0.136	0.000	0.000	0.000	0.000
85	P	106	VAL	0	0.026	0.014	13.759	0.077	0.077	0.000	0.000	0.000	0.000
86	P	107	ASP	-1	-0.837	-0.922	16.001	-0.250	-0.250	0.000	0.000	0.000	0.000
87	P	108	GLY	0	0.056	0.011	19.055	0.032	0.032	0.000	0.000	0.000	0.000
88	P	109	ALA	0	-0.012	-0.011	21.004	-0.013	-0.013	0.000	0.000	0.000	0.000
89	P	110	ARG	1	0.905	0.950	19.429	0.013	0.013	0.000	0.000	0.000	0.000
90	P	111	GLY	0	0.038	0.038	18.299	0.000	0.000	0.000	0.000	0.000	0.000
91	P	112	PRO	0	-0.004	0.006	16.683	0.017	0.017	0.000	0.000	0.000	0.000
92	P	113	GLN	0	-0.010	-0.002	11.446	0.023	0.023	0.000	0.000	0.000	0.000
93	P	114	ILE	0	0.006	0.002	7.899	0.065	0.065	0.000	0.000	0.000	0.000
94	P	115	LEU	0	-0.079	-0.030	8.773	-0.058	-0.058	0.000	0.000	0.000	0.000
95	P	116	HIS	0	-0.019	-0.031	6.611	-0.208	-0.208	0.000	0.000	0.000	0.000
96	P	117	ARG	1	0.837	0.906	5.338	3.578	3.578	0.000	0.000	0.000	0.000
97	P	118	VAL	0	0.013	0.011	7.973	-0.105	-0.105	0.000	0.000	0.000	0.000
98	P	119	SER	0	0.013	0.023	10.619	0.130	0.130	0.000	0.000	0.000	0.000
99	P	120	LEU	0	0.014	0.003	12.515	0.067	0.067	0.000	0.000	0.000	0.000
100	P	121	ASN	0	-0.052	-0.036	14.451	0.012	0.012	0.000	0.000	0.000	0.000
101	P	122	ILE	0	0.011	0.001	18.178	0.031	0.031	0.000	0.000	0.000	0.000
102	P	123	LEU	0	-0.029	-0.016	21.173	0.001	0.001	0.000	0.000	0.000	0.000
103	P	124	PRO	0	0.014	0.009	23.531	0.008	0.008	0.000	0.000	0.000	0.000
104	P	125	PRO	0	-0.012	-0.005	27.055	0.011	0.011	0.000	0.000	0.000	0.000

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