FMO DATABASE

FMODB ID: 5345Z

Calculation Name: 3FX7-A-Xray372

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: 2023-06-19

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	-549109.232685
FMO2-HF: Nuclear repulsion	513332.430594
FMO2-HF: Total energy	-35776.802091
FMO2-MP2: Total energy	-35882.755179

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-5.559	-2.942	0.093	-1.038	-1.671	0.004

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.025

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	7	ASP	-1	-0.815	-0.890	3.782	-2.924	-1.262	-0.003	-0.709	-0.949	0.002
4	A	8	THR	0	-0.008	-0.056	6.046	0.542	0.542	0.000	0.000	0.000	0.000
5	A	9	GLH	0	-0.062	-0.053	8.102	0.161	0.161	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.967	-0.984	8.144	-1.263	-1.263	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.011	-0.021	7.954	0.181	0.181	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.799	0.854	11.064	-0.705	-0.705	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.859	-0.893	13.528	0.141	0.141	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.038	-0.010	13.220	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	15	VAL	0	-0.015	-0.012	13.522	0.014	0.014	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.031	0.021	16.222	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.030	-0.015	18.351	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.006	0.000	17.276	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.791	-0.894	19.918	0.596	0.596	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.869	0.932	22.205	-0.225	-0.225	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.032	-0.015	22.784	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.824	0.900	21.855	-0.505	-0.505	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.918	-0.947	25.884	0.271	0.271	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.022	-0.014	27.995	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.000	-0.001	26.978	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.832	0.906	28.144	-0.330	-0.330	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.878	-0.930	31.867	0.158	0.158	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.899	-0.962	33.097	0.095	0.095	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.036	-0.016	33.638	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.021	-0.014	35.627	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.030	-0.001	37.772	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.013	0.004	37.923	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	33	SER	0	0.009	-0.012	39.508	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.031	-0.017	41.325	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	35	HIS	0	-0.005	0.002	43.390	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.027	-0.014	43.910	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	37	HIS	0	-0.083	-0.051	43.685	0.003	0.003	0.000	0.000	0.000	0.000
34	A	38	ASN	0	0.025	0.020	47.367	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.033	0.009	48.620	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.874	-0.951	50.700	0.074	0.074	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.068	-0.027	54.283	0.000	0.000	0.000	0.000	0.000	0.000
38	A	42	TRP	0	-0.055	-0.020	46.647	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.923	0.933	52.099	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.823	-0.898	52.340	0.054	0.054	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.075	0.026	52.258	0.003	0.003	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.924	0.959	49.157	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.915	0.980	47.814	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.878	-0.946	47.387	0.086	0.086	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.772	0.869	43.840	-0.090	-0.090	0.000	0.000	0.000	0.000
46	A	50	PHE	0	0.005	-0.011	40.737	0.005	0.005	0.000	0.000	0.000	0.000
47	A	51	SER	0	0.033	0.011	42.491	0.005	0.005	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.795	-0.869	42.235	0.111	0.111	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.042	-0.003	38.320	0.009	0.009	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.000	0.002	37.864	0.009	0.009	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.846	-0.926	37.599	0.153	0.153	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.026	-0.026	35.875	0.020	0.020	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.010	0.017	32.223	0.014	0.014	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.874	0.934	32.656	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.041	-0.020	32.827	0.019	0.019	0.000	0.000	0.000	0.000
56	A	60	THR	0	0.035	0.005	28.666	0.017	0.017	0.000	0.000	0.000	0.000
57	A	61	PHE	0	-0.039	-0.035	28.480	0.024	0.024	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.023	-0.008	27.996	0.029	0.029	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.910	-0.947	27.160	0.307	0.307	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.005	-0.009	21.108	0.050	0.050	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.799	-0.869	23.286	0.447	0.447	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.946	-0.968	23.747	0.502	0.502	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.040	0.021	20.720	0.064	0.064	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.020	-0.026	19.209	0.107	0.107	0.000	0.000	0.000	0.000
65	A	69	GLN	0	0.019	0.010	18.973	0.040	0.040	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.919	-0.953	18.707	0.851	0.851	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.042	-0.023	13.749	0.328	0.328	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.014	-0.006	14.578	0.211	0.211	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.032	-0.014	15.675	0.105	0.105	0.000	0.000	0.000	0.000
70	A	74	TRP	0	0.018	0.009	7.515	0.312	0.312	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.016	-0.008	9.818	0.370	0.370	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.816	0.894	11.221	-0.522	-0.522	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.835	-0.902	13.056	1.214	1.214	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.900	0.965	4.051	-7.442	-7.279	0.000	-0.024	-0.139	0.000
75	A	79	ILE	0	0.004	-0.010	8.143	0.606	0.606	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.825	0.909	9.539	-1.246	-1.246	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.015	0.014	7.923	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.036	-0.024	3.558	0.024	0.816	0.096	-0.305	-0.583	0.002
79	A	83	GLU	-1	-0.737	-0.816	6.997	0.373	0.373	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.950	-0.982	9.255	0.892	0.892	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.948	-0.973	6.824	1.210	1.210	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.064	-0.030	5.732	-0.608	-0.608	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.090	-0.046	8.558	-0.303	-0.303	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-1.079	-1.018	11.605	0.408	0.408	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)