FMO DATABASE

FMODB ID: 435YN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-548420.389139
FMO2-HF: Nuclear repulsion	512644.134293
FMO2-HF: Total energy	-35776.254845
FMO2-MP2: Total energy	-35882.195431

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.
-6.2	-3.835	0.039	-0.934	-1.47	0.003

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 : -0.024 / 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	-0.831	-0.901	3.782	-3.905	-2.271	-0.004	-0.701	-0.928	0.002
4	A	8	THR	0	-0.012	-0.053	5.997	0.723	0.723	0.000	0.000	0.000	0.000
5	A	9	GLH	0	-0.051	-0.049	8.108	0.260	0.260	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.963	-0.977	8.262	-1.054	-1.054	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.008	-0.021	7.988	0.268	0.268	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.805	0.881	11.064	-0.478	-0.478	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.848	-0.886	13.536	0.094	0.094	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.037	-0.009	13.732	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	15	VAL	0	-0.017	-0.013	13.545	0.027	0.027	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.044	0.029	16.233	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.051	-0.026	18.843	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.003	0.001	17.230	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.828	-0.920	19.860	0.575	0.575	0.000	0.000	0.000	0.000
16	A	20	ARG	1	1.010	1.007	22.216	-0.226	-0.226	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.045	-0.018	23.162	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.878	0.946	22.143	-0.574	-0.574	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.990	-0.986	25.775	0.322	0.322	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.001	-0.001	28.234	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.013	0.004	27.497	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.884	0.952	28.421	-0.376	-0.376	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.960	-0.977	32.006	0.178	0.178	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.916	-0.969	33.482	0.130	0.130	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.033	-0.013	33.756	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.020	-0.016	35.874	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.021	0.004	37.993	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.026	0.009	38.619	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	33	SER	0	0.024	0.013	39.768	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.031	-0.021	41.542	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	35	HIS	0	-0.010	-0.001	43.682	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.028	-0.014	44.227	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	37	HIS	0	-0.102	-0.061	43.342	0.002	0.002	0.000	0.000	0.000	0.000
34	A	38	ASN	0	0.025	0.019	47.547	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.028	0.014	48.779	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.899	-0.964	51.045	0.097	0.097	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.076	-0.044	54.592	0.001	0.001	0.000	0.000	0.000	0.000
38	A	42	TRP	0	-0.037	-0.007	47.160	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.928	0.948	51.818	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.823	-0.907	52.795	0.085	0.085	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.076	0.029	52.584	0.004	0.004	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.919	0.957	49.669	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.927	0.988	48.227	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.877	-0.945	47.694	0.120	0.120	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.862	0.926	43.938	-0.138	-0.138	0.000	0.000	0.000	0.000
46	A	50	PHE	0	-0.006	-0.014	40.967	0.008	0.008	0.000	0.000	0.000	0.000
47	A	51	SER	0	0.025	0.003	42.806	0.006	0.006	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.864	-0.916	42.407	0.163	0.163	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.062	-0.022	38.713	0.011	0.011	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.001	-0.008	37.933	0.013	0.013	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.903	-0.947	37.769	0.204	0.204	0.000	0.000	0.000	0.000
52	A	56	ASN	0	0.000	-0.011	36.007	0.024	0.024	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.028	-0.001	32.340	0.020	0.020	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.919	0.944	32.808	-0.182	-0.182	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.021	-0.005	32.922	0.021	0.021	0.000	0.000	0.000	0.000
56	A	60	THR	0	0.024	0.008	28.899	0.024	0.024	0.000	0.000	0.000	0.000
57	A	61	PHE	0	-0.046	-0.040	28.527	0.032	0.032	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.029	-0.013	28.106	0.028	0.028	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.920	-0.948	27.207	0.423	0.423	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.003	-0.008	21.019	0.059	0.059	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.862	-0.928	23.411	0.533	0.533	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.944	-0.968	23.884	0.611	0.611	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.037	0.019	20.760	0.069	0.069	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.027	-0.026	19.365	0.126	0.126	0.000	0.000	0.000	0.000
65	A	69	GLN	0	0.016	-0.007	19.046	0.056	0.056	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.927	-0.959	18.907	0.950	0.950	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.019	-0.012	13.828	0.367	0.367	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.020	-0.005	14.584	0.206	0.206	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.044	-0.021	15.680	0.077	0.077	0.000	0.000	0.000	0.000
70	A	74	TRP	0	0.022	0.011	7.543	0.270	0.270	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.027	-0.003	9.766	0.320	0.320	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.822	0.908	11.221	-0.614	-0.614	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.888	-0.955	13.056	1.139	1.139	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.904	0.967	4.207	-6.544	-6.424	-0.001	-0.018	-0.101	0.000
75	A	79	ILE	0	0.008	-0.007	8.143	0.450	0.450	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.908	0.968	9.539	-1.171	-1.171	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.022	0.021	7.815	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.041	-0.027	3.708	0.111	0.722	0.044	-0.215	-0.441	0.001
79	A	83	GLU	-1	-0.774	-0.860	6.979	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.973	-0.987	9.274	0.602	0.602	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.941	-0.974	7.021	0.459	0.459	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.094	-0.042	5.907	-0.653	-0.653	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.084	-0.043	8.570	-0.263	-0.263	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-1.040	-0.998	12.113	0.344	0.344	0.000	0.000	0.000	0.000

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