FMO DATABASE

FMODB ID: 1JQJZ

Calculation Name: 3FX7-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FX7

Chain ID: A

ChEMBL ID:

UniProt ID: O24902

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	86
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-552930.718039
FMO2-HF: Nuclear repulsion	516983.521591
FMO2-HF: Total energy	-35947.196447
FMO2-MP2: Total energy	-36053.682724

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:ACE )

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

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.
-4.54	-6.125	7.171	-3.15	-2.433	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.044

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	MET	0	-0.021	0.011	3.724	0.710	2.133	-0.004	-0.669	-0.749	-0.002
4	A	7	ASP	-1	-0.826	-0.899	5.745	-0.766	-0.766	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.016	-0.055	7.226	0.140	0.140	0.000	0.000	0.000	0.000
6	A	9	GLH	0	-0.047	-0.047	9.458	0.126	0.126	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.962	-0.977	11.663	-0.198	-0.198	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.011	-0.022	8.531	0.079	0.079	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.809	0.883	11.682	0.172	0.172	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.848	-0.885	13.883	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.038	-0.010	14.343	0.021	0.021	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.016	-0.013	13.135	0.026	0.026	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.044	0.030	16.033	0.008	0.008	0.000	0.000	0.000	0.000
14	A	17	HIS	0	-0.050	-0.026	19.103	0.008	0.008	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.004	0.001	17.143	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.829	-0.920	19.300	0.078	0.078	0.000	0.000	0.000	0.000
17	A	20	ARG	1	1.010	1.007	21.792	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.044	-0.018	23.430	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.878	0.947	21.623	-0.104	-0.104	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.989	-0.986	25.132	0.043	0.043	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.001	-0.001	27.919	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.010	0.003	28.042	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.888	0.954	27.600	-0.071	-0.071	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.960	-0.976	31.612	0.024	0.024	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.915	-0.969	33.620	0.018	0.018	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.036	-0.014	33.692	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	30	ASN	0	-0.016	-0.015	35.160	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.022	0.004	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.027	0.009	39.117	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.022	0.012	39.700	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.029	-0.020	41.450	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	HIS	0	-0.012	-0.001	43.638	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.028	-0.014	44.479	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	HIS	0	-0.102	-0.060	43.284	0.001	0.001	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.025	0.019	47.431	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.027	0.014	49.350	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.899	-0.964	51.253	0.020	0.020	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.073	-0.042	54.737	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	TRP	0	-0.040	-0.008	48.019	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.926	0.947	51.887	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.824	-0.907	53.764	0.018	0.018	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.078	0.029	53.340	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.918	0.956	50.814	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.928	0.988	48.456	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.877	-0.946	48.365	0.027	0.027	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.863	0.927	45.089	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	50	PHE	0	-0.006	-0.014	41.993	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.025	0.002	43.537	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.863	-0.915	42.817	0.038	0.038	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.063	-0.023	39.853	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.005	-0.008	38.394	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.896	-0.945	38.113	0.044	0.044	0.000	0.000	0.000	0.000
53	A	56	ASN	0	-0.002	-0.011	36.813	0.006	0.006	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.029	-0.001	33.179	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.921	0.945	33.182	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.023	-0.006	32.797	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.025	0.008	29.680	0.006	0.006	0.000	0.000	0.000	0.000
58	A	61	PHE	0	-0.049	-0.041	28.810	0.006	0.006	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.028	-0.013	27.927	0.004	0.004	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.921	-0.948	27.295	0.096	0.096	0.000	0.000	0.000	0.000
61	A	64	PHE	0	-0.002	-0.008	21.670	0.013	0.013	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.862	-0.929	23.176	0.104	0.104	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.946	-0.969	23.043	0.147	0.147	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.038	0.020	20.725	0.018	0.018	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.027	-0.027	18.894	0.027	0.027	0.000	0.000	0.000	0.000
66	A	69	GLN	0	0.016	-0.007	18.271	0.004	0.004	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.926	-0.958	17.633	0.239	0.239	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.021	-0.013	13.425	0.089	0.089	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.020	-0.005	13.586	0.036	0.036	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.043	-0.020	14.471	0.007	0.007	0.000	0.000	0.000	0.000
71	A	74	TRP	0	0.021	0.010	6.375	0.072	0.072	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.029	-0.003	9.029	0.086	0.086	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.821	0.908	10.075	-0.130	-0.130	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.888	-0.955	11.433	0.226	0.226	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.901	0.968	1.958	-4.604	-7.089	4.880	-1.439	-0.955	-0.003
76	A	79	ILE	0	0.004	-0.009	6.742	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.912	0.970	8.697	-0.286	-0.286	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.024	0.022	6.101	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.042	-0.024	2.317	0.353	-0.170	2.295	-1.042	-0.729	-0.006
80	A	83	GLU	-1	-0.773	-0.859	6.234	-0.469	-0.469	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.965	-0.983	9.709	0.035	0.035	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.922	-0.962	6.129	-0.834	-0.834	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.077	-0.038	8.024	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.089	-0.049	9.533	0.056	0.056	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-1.008	-0.990	12.058	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	89	NME	0	-0.073	-0.024	11.100	0.039	0.039	0.000	0.000	0.000	0.000

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