FMO DATABASE

FMODB ID: 2JNYR

Calculation Name: 2FGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FGG

Chain ID: A

ChEMBL ID:

UniProt ID: P9WL61

Base Structure: X-ray

Registration Date: 2023-06-22

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-455727.319491
FMO2-HF: Nuclear repulsion	423769.314616
FMO2-HF: Total energy	-31958.004875
FMO2-MP2: Total energy	-32051.284837

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:SER)

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

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.
5.453	-10.358	2.099	16.826	-3.114	0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.015

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	6	HIS	0	-0.039	-0.032	2.446	6.976	-8.920	2.100	16.838	-3.042	0.011
4	A	7	VAL	0	-0.030	-0.006	4.626	-0.597	-0.512	-0.001	-0.012	-0.072	0.000
5	A	8	GLY	0	0.048	0.034	6.773	-0.556	-0.556	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.910	0.938	10.400	-0.124	-0.124	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.026	0.011	13.710	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	11	CYS	0	-0.034	-0.006	17.329	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.016	-0.001	20.689	0.017	0.017	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.008	0.006	24.189	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.833	-0.893	27.030	0.142	0.142	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.019	-0.027	30.309	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.038	-0.004	33.179	0.005	0.005	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.012	-0.008	36.347	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.752	-0.853	39.684	0.051	0.051	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.884	-0.953	43.188	0.045	0.045	0.000	0.000	0.000	0.000
17	A	20	HIS	0	-0.132	-0.048	44.960	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.832	-0.891	49.186	0.032	0.032	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.922	-0.979	50.766	0.015	0.015	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.830	0.907	46.971	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.013	0.024	43.340	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.816	0.887	40.979	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.013	0.018	36.890	0.005	0.005	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.801	0.890	36.002	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.032	0.018	30.846	0.007	0.007	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.839	0.910	29.810	-0.116	-0.116	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.043	0.017	23.069	0.014	0.014	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.017	0.004	25.052	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	32	TRP	0	0.033	-0.002	17.919	0.030	0.030	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.021	0.013	22.089	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.017	0.002	23.151	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.893	0.961	25.696	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.008	-0.008	27.447	0.009	0.009	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.012	0.003	27.165	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.006	-0.018	30.189	0.011	0.011	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.011	0.050	32.572	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.036	-0.047	33.820	0.008	0.008	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.003	0.008	37.453	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.033	-0.021	39.153	0.004	0.004	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.023	-0.011	42.817	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.926	0.961	45.000	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.112	-0.055	45.874	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.758	-0.879	49.746	0.015	0.015	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.097	-0.050	52.680	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.025	0.049	53.359	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.919	-0.975	55.473	0.016	0.016	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.963	-0.947	51.899	0.027	0.027	0.000	0.000	0.000	0.000
48	A	51	PRO	0	-0.090	-0.077	48.600	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.077	0.034	46.278	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.080	0.042	46.406	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.037	-0.047	40.515	0.003	0.003	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.023	0.016	41.848	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.007	-0.018	42.796	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.811	-0.910	40.055	0.046	0.046	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.878	-0.939	37.891	0.035	0.035	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.046	-0.022	37.881	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.017	-0.003	39.357	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	ILE	0	0.052	0.008	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.004	0.011	34.600	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.864	0.929	34.930	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.014	0.018	34.858	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.002	-0.012	29.214	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.034	-0.018	30.839	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.823	-0.885	32.672	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.029	0.009	27.656	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.009	-0.009	27.931	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.005	-0.010	28.674	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.079	-0.050	30.393	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.007	-0.007	23.974	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.024	0.001	25.764	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.000	0.001	27.930	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.050	-0.022	24.774	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.006	-0.012	22.954	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.012	0.005	25.021	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.022	0.011	27.899	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.920	-0.968	23.250	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.050	-0.027	23.089	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.920	-0.964	24.946	-0.149	-0.149	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.078	-0.036	26.245	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.125	-0.059	22.025	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.036	-0.035	23.620	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	85	HIS	0	-0.007	0.012	26.227	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	GLN	0	0.040	0.009	24.964	0.000	0.000	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.048	0.002	28.467	-0.004	-0.004	0.000	0.000	0.000	0.000

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