FMO DATABASE

FMODB ID: 7269K

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:

Apendix: None

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	84
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-455747.601198
FMO2-HF: Nuclear repulsion	423790.280735
FMO2-HF: Total energy	-31957.320463
FMO2-MP2: Total energy	-32050.651507

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.
7.138	-8.407	0.921	17.213	-2.589	0.008

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 : -0.054 / q_NPA : -0.017

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

Sort

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	-0.029	-0.018	2.464	8.509	-7.036	0.921	17.213	-2.589	0.008
4	A	7	VAL	0	-0.032	-0.007	4.838	-0.443	-0.443	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.049	0.034	6.752	-0.527	-0.527	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.917	0.940	10.376	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.014	0.007	13.691	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	11	CYS	0	-0.034	-0.007	17.308	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.015	-0.004	20.670	0.003	0.003	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.017	0.004	24.168	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.902	-0.941	27.010	0.135	0.135	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.019	-0.028	30.289	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.033	-0.002	33.156	0.004	0.004	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.013	-0.008	36.520	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.909	-0.956	39.660	0.049	0.049	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.899	-0.964	43.166	0.036	0.036	0.000	0.000	0.000	0.000
17	A	20	HIS	0	-0.140	-0.040	45.174	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.827	-0.865	49.164	0.026	0.026	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.994	-1.058	50.603	0.014	0.014	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.897	0.959	46.998	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.007	0.015	43.161	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.895	0.929	40.858	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.021	0.024	36.835	0.004	0.004	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.899	0.946	35.970	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.046	0.029	30.755	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.906	0.957	29.861	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.052	0.021	22.993	0.012	0.012	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.030	-0.008	25.107	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	32	TRP	0	0.032	-0.004	17.745	0.030	0.030	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.019	0.012	22.086	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.003	-0.003	23.153	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.929	0.980	25.700	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.004	-0.004	27.444	0.008	0.008	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.006	0.005	27.118	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.003	-0.023	30.164	0.010	0.010	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.007	0.042	32.569	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.049	-0.057	33.804	0.007	0.007	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.019	0.017	37.435	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.017	-0.017	39.132	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.013	-0.004	42.794	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.875	0.948	44.974	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.068	-0.050	46.100	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.791	-0.876	49.718	0.010	0.010	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.114	-0.052	52.652	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.018	0.039	53.330	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.904	-0.967	55.418	0.011	0.011	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.951	-0.943	52.012	0.019	0.019	0.000	0.000	0.000	0.000
48	A	51	PRO	0	-0.100	-0.071	48.351	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.058	0.018	46.179	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.101	0.045	46.375	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.009	-0.016	40.813	0.003	0.003	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.021	0.015	41.815	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.011	-0.017	42.765	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.818	-0.910	39.972	0.037	0.037	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.891	-0.957	37.869	0.021	0.021	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.050	-0.023	37.851	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.013	-0.006	39.330	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	61	ILE	0	0.049	0.007	33.718	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.006	0.013	34.571	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.860	0.915	34.904	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.022	0.021	34.791	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.003	-0.014	29.347	0.001	0.001	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.025	-0.014	30.817	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.829	-0.892	32.652	0.006	0.006	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.017	0.000	27.754	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.005	-0.005	27.912	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.001	-0.010	28.658	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.070	-0.034	30.467	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.004	-0.007	23.898	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.013	0.015	25.949	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.006	-0.003	27.918	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.056	-0.025	24.925	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.007	-0.015	22.850	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.012	0.005	25.016	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.031	0.012	27.896	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.937	-0.969	23.209	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.062	-0.032	23.137	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.919	-0.974	24.863	-0.119	-0.119	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.086	-0.038	26.117	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.125	-0.051	21.883	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.024	-0.023	23.951	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	85	HIS	0	0.002	0.012	26.154	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	86	GLN	0	0.042	0.008	24.860	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.060	-0.004	28.382	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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