FMO DATABASE

FMODB ID: G5N91

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

Total energy (hartree)

FMO2-HF: Electronic energy	-600731.891032
FMO2-HF: Nuclear repulsion	566547.009028
FMO2-HF: Total energy	-34184.882004
FMO2-MP2: Total energy	-34284.732668

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.
-3.81	-1.842	0.014	-0.786	-1.195	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 : -0.017 / 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	A	6	PRO	0	0.061	0.040	3.485	-1.252	0.611	0.015	-0.778	-1.099	0.001
4	A	7	ARG	1	0.914	0.966	4.391	0.806	0.911	-0.001	-0.008	-0.096	0.000
5	A	8	ILE	0	0.019	0.020	7.114	0.099	0.099	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.036	-0.008	10.724	0.096	0.096	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.017	0.001	13.550	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.920	0.978	14.578	0.183	0.183	0.000	0.000	0.000	0.000
9	A	12	TYR	0	0.022	0.010	19.665	0.000	0.000	0.000	0.000	0.000	0.000
10	A	13	CYS	0	-0.071	-0.003	23.148	0.016	0.016	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.019	-0.001	25.863	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	15	GLN	0	0.057	0.019	28.017	0.000	0.000	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.038	-0.008	29.571	0.002	0.002	0.000	0.000	0.000	0.000
14	A	17	ASN	0	0.013	0.009	30.512	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	18	TRP	0	-0.044	-0.031	26.190	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.085	0.043	24.016	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.017	0.008	24.951	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.930	0.983	25.027	0.099	0.099	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.049	0.021	21.232	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.034	0.012	20.833	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.059	-0.044	21.759	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	25	MET	0	0.000	0.002	20.028	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.040	0.010	17.321	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.018	-0.011	17.552	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.871	-0.917	20.036	-0.211	-0.211	0.000	0.000	0.000	0.000
26	A	29	ILE	0	-0.024	-0.014	13.944	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.005	-0.011	13.575	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.032	-0.005	16.299	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.056	-0.019	17.592	0.020	0.020	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.023	-0.010	12.741	0.017	0.017	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.021	0.032	12.182	-0.115	-0.115	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.008	-0.010	10.788	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.913	-0.957	8.405	-0.853	-0.853	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.046	-0.016	7.811	-0.365	-0.365	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.051	-0.023	6.229	0.134	0.134	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.930	-0.978	6.983	0.172	0.172	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.019	0.004	10.074	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.014	0.004	11.790	0.102	0.102	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.019	-0.014	14.352	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.004	-0.010	14.798	0.028	0.028	0.000	0.000	0.000	0.000
41	A	44	PRO	0	0.014	0.012	19.159	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.001	-0.006	21.855	0.006	0.006	0.000	0.000	0.000	0.000
43	A	46	THR	0	0.026	0.000	24.211	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.045	0.013	27.007	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.013	-0.019	28.964	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.005	0.009	21.519	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.013	-0.031	21.829	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.916	-0.955	17.683	-0.174	-0.174	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.013	0.013	15.207	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.036	-0.021	12.817	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.052	0.018	8.727	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.821	-0.919	5.289	-2.277	-2.277	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.039	-0.020	8.006	0.110	0.110	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.011	0.014	11.247	0.114	0.114	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.031	-0.014	13.295	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.012	0.014	14.384	0.015	0.015	0.000	0.000	0.000	0.000
57	A	60	TRP	0	-0.052	-0.054	17.158	0.017	0.017	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.780	-0.891	19.693	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.880	0.963	22.348	0.102	0.102	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.814	0.896	25.728	0.101	0.101	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.920	0.961	20.433	0.199	0.199	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.801	-0.912	22.707	-0.190	-0.190	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.005	0.028	26.102	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.027	-0.013	27.898	0.007	0.007	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.070	-0.049	25.246	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.040	0.045	21.546	0.007	0.007	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.017	0.005	24.568	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.033	0.002	22.981	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.890	0.949	22.240	0.194	0.194	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.839	-0.939	22.395	-0.194	-0.194	0.000	0.000	0.000	0.000
71	A	74	LEU	0	0.014	0.012	17.660	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.941	0.970	17.944	0.211	0.211	0.000	0.000	0.000	0.000
73	A	76	GLN	0	0.024	0.016	17.583	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.917	0.969	17.778	0.215	0.215	0.000	0.000	0.000	0.000
75	A	78	ILE	0	0.006	0.006	12.335	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.841	0.910	13.352	0.238	0.238	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.892	-0.939	14.735	-0.347	-0.347	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.061	-0.034	11.307	0.017	0.017	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.067	-0.036	8.974	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.909	-0.959	10.730	-0.540	-0.540	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.004	-0.003	13.633	0.065	0.065	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.950	-0.975	16.539	-0.209	-0.209	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.896	0.977	15.092	0.443	0.443	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.852	-0.926	18.252	-0.195	-0.195	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.105	-0.064	18.665	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.063	-0.020	22.171	0.013	0.013	0.000	0.000	0.000	0.000

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