FMO DATABASE

FMODB ID: R9G78

Calculation Name: 3L7P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7P

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DSV2

Base Structure: X-ray

Registration Date: 2023-09-19

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-533987.88119
FMO2-HF: Nuclear repulsion	501256.360047
FMO2-HF: Total energy	-32731.521144
FMO2-MP2: Total energy	-32826.712757

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:1:MET)

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

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.
-24.469	-15.843	13.127	-5.715	-16.037	-0.031

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.006

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	3	LYS	1	0.807	0.890	3.831	0.618	2.706	-0.018	-1.058	-1.012	0.005
4	A	4	ILE	0	0.010	0.005	6.209	0.312	0.312	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.814	-0.890	9.279	-1.106	-1.106	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.014	0.009	12.493	0.032	0.032	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.063	-0.017	15.608	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.036	0.006	18.339	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.833	0.900	21.159	0.210	0.210	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.041	-0.025	23.728	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.877	-0.918	25.025	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.824	0.917	22.639	0.174	0.174	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.024	-0.002	19.890	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.771	-0.872	20.903	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.824	-0.909	21.846	-0.107	-0.107	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.016	-0.004	15.659	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.821	0.894	17.389	0.084	0.084	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.028	0.008	17.686	0.033	0.033	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.003	0.016	18.034	0.039	0.039	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.033	-0.004	11.804	0.035	0.035	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.051	-0.034	14.315	0.062	0.062	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.072	-0.041	16.340	0.062	0.062	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.016	-0.008	12.917	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.022	0.011	12.930	0.088	0.088	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.003	-0.018	6.887	0.039	0.039	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.027	-0.002	10.014	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.956	0.961	10.645	-0.403	-0.403	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.019	0.009	7.650	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.044	-0.012	8.520	-0.226	-0.226	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.008	0.003	11.405	0.110	0.110	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.021	-0.020	13.576	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.005	0.006	16.796	0.031	0.031	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.011	-0.003	19.502	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.004	0.001	20.476	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.008	0.005	23.573	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.017	-0.001	25.819	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.003	-0.015	26.716	0.025	0.025	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.013	0.005	29.123	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	55	THR	0	0.002	-0.005	33.555	0.006	0.006	0.000	0.000	0.000	0.000
40	A	56	LEU	0	0.034	0.015	31.462	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	57	LEU	0	-0.030	-0.015	28.221	0.010	0.010	0.000	0.000	0.000	0.000
42	A	58	ALA	0	0.060	0.045	27.599	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.857	0.948	22.678	0.337	0.337	0.000	0.000	0.000	0.000
44	A	60	VAL	0	0.083	0.043	19.216	0.006	0.006	0.000	0.000	0.000	0.000
45	A	61	LYS	1	0.779	0.877	14.927	0.874	0.874	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.018	0.007	12.817	0.038	0.038	0.000	0.000	0.000	0.000
47	A	63	GLU	-1	-0.843	-0.916	10.699	-1.185	-1.185	0.000	0.000	0.000	0.000
48	A	64	ILE	0	0.030	0.013	6.634	0.197	0.197	0.000	0.000	0.000	0.000
49	A	65	VAL	0	0.002	0.015	2.334	-0.931	-0.562	1.371	-0.338	-1.403	0.000
50	A	66	ALA	0	-0.009	-0.001	3.226	-0.743	0.368	0.156	-0.244	-1.022	-0.002
51	A	67	HIS	0	0.055	0.004	2.518	-7.223	-4.100	9.050	-5.114	-7.059	-0.028
52	A	68	ASP	-1	-0.868	-0.956	2.771	-4.053	-5.481	0.245	2.319	-1.135	-0.003
53	A	69	ALA	0	0.006	-0.002	4.272	-0.643	-0.538	0.001	-0.042	-0.063	0.000
54	A	70	ALA	0	-0.001	0.003	6.363	-0.323	-0.323	0.000	0.000	0.000	0.000
55	A	71	VAL	0	-0.011	-0.003	5.557	-0.389	-0.389	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.872	-0.934	8.214	-0.418	-0.418	0.000	0.000	0.000	0.000
57	A	73	GLU	-1	-0.857	-0.921	11.380	0.277	0.277	0.000	0.000	0.000	0.000
58	A	74	MET	0	-0.003	0.003	7.670	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	75	ILE	0	0.028	0.013	11.349	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	76	THR	0	-0.026	-0.005	13.720	0.025	0.025	0.000	0.000	0.000	0.000
61	A	77	THR	0	-0.012	-0.021	14.345	0.005	0.005	0.000	0.000	0.000	0.000
62	A	78	ILE	0	-0.021	-0.016	12.268	0.005	0.005	0.000	0.000	0.000	0.000
63	A	79	SER	0	-0.010	-0.024	16.531	0.008	0.008	0.000	0.000	0.000	0.000
64	A	80	GLN	0	-0.027	-0.013	19.267	0.008	0.008	0.000	0.000	0.000	0.000
65	A	81	ALA	0	0.017	0.023	19.299	0.017	0.017	0.000	0.000	0.000	0.000
66	A	82	VAL	0	-0.015	-0.016	19.278	0.009	0.009	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.860	0.941	22.183	0.147	0.147	0.000	0.000	0.000	0.000
68	A	84	THR	0	-0.073	-0.089	24.510	0.026	0.026	0.000	0.000	0.000	0.000
69	A	85	GLY	0	0.007	0.014	27.821	0.014	0.014	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.971	-1.000	29.740	-0.143	-0.143	0.000	0.000	0.000	0.000
71	A	87	VAL	0	0.007	0.024	31.113	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	88	GLY	0	0.020	0.022	27.655	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.779	-0.851	24.189	-0.221	-0.221	0.000	0.000	0.000	0.000
74	A	90	GLY	0	-0.051	-0.058	21.838	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.922	0.978	19.144	0.540	0.540	0.000	0.000	0.000	0.000
76	A	92	ILE	0	0.061	0.027	13.128	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	93	PHE	0	-0.050	-0.022	13.388	0.085	0.085	0.000	0.000	0.000	0.000
78	A	94	VAL	0	0.051	0.022	7.896	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.003	-0.006	8.598	0.063	0.063	0.000	0.000	0.000	0.000
80	A	96	PRO	0	-0.011	-0.015	5.785	-1.009	-1.009	0.000	0.000	0.000	0.000
81	A	97	VAL	0	-0.019	-0.011	2.468	-0.030	1.000	0.632	-0.354	-1.308	-0.001
82	A	98	ASP	-1	-0.918	-0.944	3.579	-5.261	-4.546	0.013	-0.402	-0.326	-0.003
83	A	99	GLU	-1	-0.964	-0.984	4.214	-0.191	0.063	-0.001	-0.019	-0.235	0.000
84	A	100	ILE	0	-0.053	-0.030	2.286	-1.414	-0.545	1.676	-0.387	-2.157	0.000
85	A	101	VAL	0	0.062	0.038	4.612	0.761	0.874	-0.001	-0.005	-0.107	0.000
86	A	102	ARG	1	0.897	0.945	3.353	-3.266	-2.989	0.003	-0.071	-0.210	0.001
87	A	103	ILE	0	0.034	0.024	8.957	0.079	0.079	0.000	0.000	0.000	0.000

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