FMO DATABASE

FMODB ID: QVJ5Y

Calculation Name: 3FFL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FFL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UJX3

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1095029.997109
FMO2-HF: Nuclear repulsion	1044285.869825
FMO2-HF: Total energy	-50744.127284
FMO2-MP2: Total energy	-50890.723331

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:21:MET)

Summations of interaction energy for fragment #1(A:21: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.
-15.745	-5.676	4.822	-5.816	-9.077	-0.021

Interaction energy analysis for fragmet #1(A:21:MET)

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 : 0.017

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	23	VAL	0	0.046	0.007	3.760	-1.870	0.769	-0.004	-1.439	-1.197	0.006
4	A	24	ILE	0	0.002	-0.010	6.524	0.283	0.283	0.000	0.000	0.000	0.000
5	A	25	ASP	-1	-0.810	-0.877	2.259	-1.942	0.754	2.545	-2.153	-3.089	-0.015
6	A	26	HIS	0	0.053	0.029	2.997	-1.604	0.500	0.472	-0.668	-1.908	-0.005
7	A	27	VAL	0	-0.039	-0.011	4.543	0.462	0.534	-0.001	-0.006	-0.065	0.000
8	A	28	ARG	1	0.831	0.887	3.177	-7.820	-6.676	0.918	-0.667	-1.395	0.007
9	A	29	ASP	-1	-0.823	-0.901	2.512	-3.860	-2.446	0.892	-0.883	-1.423	-0.014
10	A	30	MET	0	-0.048	-0.025	6.036	0.193	0.193	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.024	-0.013	8.980	0.130	0.130	0.000	0.000	0.000	0.000
12	A	32	ALA	0	-0.039	-0.017	8.376	0.064	0.064	0.000	0.000	0.000	0.000
13	A	33	ALA	0	-0.014	-0.008	9.248	0.055	0.055	0.000	0.000	0.000	0.000
14	A	34	GLY	0	0.024	0.018	10.983	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	35	LEU	0	-0.020	0.004	10.679	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	36	HIS	0	0.042	0.004	13.865	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	37	SER	0	0.050	0.020	15.991	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	38	ASN	0	-0.031	-0.018	13.100	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	39	VAL	0	0.043	0.024	11.446	-0.067	-0.067	0.000	0.000	0.000	0.000
20	A	40	ARG	1	0.789	0.903	13.598	0.205	0.205	0.000	0.000	0.000	0.000
21	A	41	LEU	0	-0.006	-0.006	16.846	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	42	LEU	0	0.028	0.019	9.789	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	43	SER	0	0.005	-0.035	13.925	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	44	SER	0	0.010	0.006	14.877	0.038	0.038	0.000	0.000	0.000	0.000
25	A	45	LEU	0	-0.014	0.016	16.040	0.027	0.027	0.000	0.000	0.000	0.000
26	A	46	LEU	0	0.011	-0.002	11.131	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	47	LEU	0	-0.018	-0.012	15.326	0.025	0.025	0.000	0.000	0.000	0.000
28	A	48	THR	0	-0.037	-0.029	17.840	0.044	0.044	0.000	0.000	0.000	0.000
29	A	49	LEU	0	-0.019	-0.009	14.946	0.025	0.025	0.000	0.000	0.000	0.000
30	A	50	SER	0	0.006	-0.007	16.328	0.012	0.012	0.000	0.000	0.000	0.000
31	A	51	ASN	0	-0.062	-0.030	18.154	0.044	0.044	0.000	0.000	0.000	0.000
32	A	52	ASN	0	-0.022	-0.007	21.637	0.052	0.052	0.000	0.000	0.000	0.000
33	A	53	ASN	0	-0.075	-0.031	18.555	0.009	0.009	0.000	0.000	0.000	0.000
34	A	54	PRO	0	0.048	0.012	18.694	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	55	GLU	-1	-0.864	-0.919	16.988	-0.330	-0.330	0.000	0.000	0.000	0.000
36	A	56	LEU	0	0.000	0.031	13.183	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	57	PHE	0	0.003	-0.012	9.719	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	58	SER	0	0.070	0.031	12.117	0.156	0.156	0.000	0.000	0.000	0.000
39	A	59	PRO	0	0.039	0.009	14.658	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.035	0.007	13.297	0.006	0.006	0.000	0.000	0.000	0.000
41	A	61	GLN	0	0.024	0.038	8.470	0.195	0.195	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.824	0.884	12.372	0.291	0.291	0.000	0.000	0.000	0.000
43	A	63	TYR	0	-0.075	-0.049	15.614	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.021	0.019	9.175	0.075	0.075	0.000	0.000	0.000	0.000
45	A	65	LEU	0	0.012	0.016	12.035	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	66	LEU	0	-0.022	-0.010	14.047	0.003	0.003	0.000	0.000	0.000	0.000
47	A	67	VAL	0	0.001	0.004	16.026	0.008	0.008	0.000	0.000	0.000	0.000
48	A	68	TYR	0	0.013	-0.016	9.882	0.026	0.026	0.000	0.000	0.000	0.000
49	A	69	HIS	0	0.021	0.021	14.847	0.016	0.016	0.000	0.000	0.000	0.000
50	A	70	ALA	0	0.005	0.006	17.297	0.007	0.007	0.000	0.000	0.000	0.000
51	A	71	ASP	-1	-0.773	-0.862	16.722	0.037	0.037	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.063	-0.034	16.561	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	73	LEU	0	-0.012	-0.013	18.488	0.010	0.010	0.000	0.000	0.000	0.000
54	A	74	PHE	0	-0.024	-0.013	21.545	0.010	0.010	0.000	0.000	0.000	0.000
55	A	75	HIS	0	-0.048	-0.020	19.776	0.027	0.027	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.866	-0.930	21.623	-0.203	-0.203	0.000	0.000	0.000	0.000
57	A	77	LYS	1	0.920	0.967	23.714	0.060	0.060	0.000	0.000	0.000	0.000
58	A	78	GLU	-1	-0.770	-0.856	25.785	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	79	TYR	0	0.057	0.012	26.135	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.894	0.933	27.970	0.110	0.110	0.000	0.000	0.000	0.000
61	A	81	ASN	0	0.004	0.014	25.830	0.011	0.011	0.000	0.000	0.000	0.000
62	A	82	ALA	0	0.045	0.029	23.766	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	83	VAL	0	0.027	0.013	24.656	0.005	0.005	0.000	0.000	0.000	0.000
64	A	84	SER	0	-0.038	-0.007	26.386	0.000	0.000	0.000	0.000	0.000	0.000
65	A	85	LYS	1	0.912	0.960	21.376	0.223	0.223	0.000	0.000	0.000	0.000
66	A	86	TYR	0	0.049	-0.025	20.226	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	87	THR	0	-0.035	-0.037	23.364	0.012	0.012	0.000	0.000	0.000	0.000
68	A	88	MET	0	0.003	0.005	22.747	0.005	0.005	0.000	0.000	0.000	0.000
69	A	89	ALA	0	-0.005	0.009	19.859	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	90	LEU	0	-0.012	-0.023	21.289	0.020	0.020	0.000	0.000	0.000	0.000
71	A	91	GLN	0	-0.046	-0.019	24.108	0.000	0.000	0.000	0.000	0.000	0.000
72	A	92	GLN	0	0.025	0.001	19.848	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	93	LYS	1	0.870	0.929	20.337	-0.118	-0.118	0.000	0.000	0.000	0.000
74	A	94	LYS	1	0.922	0.961	21.994	0.014	0.014	0.000	0.000	0.000	0.000
75	A	95	ALA	0	-0.017	0.016	22.592	0.002	0.002	0.000	0.000	0.000	0.000
76	A	96	LEU	0	-0.017	-0.007	20.558	0.016	0.016	0.000	0.000	0.000	0.000
77	A	117	CYS	0	-0.015	-0.020	12.012	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	118	LEU	0	0.009	0.013	12.257	0.056	0.056	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.059	0.031	13.279	0.002	0.002	0.000	0.000	0.000	0.000
80	A	120	SER	0	0.023	0.029	16.380	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	121	GLU	-1	-0.820	-0.918	19.892	0.067	0.067	0.000	0.000	0.000	0.000
82	A	122	ILE	0	0.013	0.004	22.826	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	123	GLU	-1	-0.808	-0.895	18.041	0.211	0.211	0.000	0.000	0.000	0.000
84	A	124	VAL	0	0.013	0.008	20.140	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	125	LYS	1	0.860	0.933	22.776	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	126	TYR	0	-0.041	-0.058	24.424	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	127	LYS	1	0.838	0.908	17.699	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	128	LEU	0	0.002	0.018	24.741	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	129	ALA	0	0.025	0.013	27.062	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	130	GLU	-1	-0.812	-0.873	25.445	0.045	0.045	0.000	0.000	0.000	0.000
91	A	131	CYS	0	-0.109	-0.045	26.309	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	132	TYR	0	0.005	-0.014	29.072	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	133	THR	0	0.027	0.000	32.159	0.000	0.000	0.000	0.000	0.000	0.000
94	A	134	VAL	0	-0.049	-0.010	30.150	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	135	LEU	0	-0.085	-0.048	31.262	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	136	LYS	1	0.962	0.989	34.808	0.019	0.019	0.000	0.000	0.000	0.000
97	A	137	GLN	0	-0.053	-0.022	35.054	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	138	ASP	-1	-0.819	-0.929	36.376	0.004	0.004	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.847	0.904	37.598	0.020	0.020	0.000	0.000	0.000	0.000
100	A	140	ASP	-1	-0.802	-0.884	34.667	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.014	0.004	32.962	0.004	0.004	0.000	0.000	0.000	0.000
102	A	142	ILE	0	0.000	-0.003	33.722	0.009	0.009	0.000	0.000	0.000	0.000
103	A	143	ALA	0	-0.015	0.006	35.786	0.007	0.007	0.000	0.000	0.000	0.000
104	A	144	ILE	0	-0.034	-0.025	29.197	0.005	0.005	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.021	-0.004	29.767	0.012	0.012	0.000	0.000	0.000	0.000
106	A	146	ASP	-1	-0.834	-0.920	32.501	0.064	0.064	0.000	0.000	0.000	0.000
107	A	147	GLY	0	0.006	0.018	33.405	0.003	0.003	0.000	0.000	0.000	0.000
108	A	148	ILE	0	-0.075	-0.041	28.609	0.007	0.007	0.000	0.000	0.000	0.000
109	A	149	PRO	0	0.055	0.027	31.257	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	150	SER	0	0.081	0.037	33.134	0.011	0.011	0.000	0.000	0.000	0.000
111	A	151	ARG	1	0.954	0.971	33.348	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	152	GLN	0	-0.039	-0.024	29.017	0.005	0.005	0.000	0.000	0.000	0.000
113	A	153	ARG	1	0.776	0.910	29.108	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	154	THR	0	0.057	0.019	25.852	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	155	PRO	0	0.053	0.010	29.064	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	156	LYS	1	0.936	0.983	24.009	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	157	ILE	0	0.015	0.015	27.141	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	158	ASN	0	0.020	0.004	30.570	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	159	MET	0	0.002	0.005	32.427	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	160	LEU	0	-0.005	0.013	29.677	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	161	LEU	0	0.022	0.006	33.441	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	162	ALA	0	-0.002	0.002	36.077	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	163	ASN	0	-0.077	-0.040	35.590	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	164	LEU	0	0.025	0.017	34.456	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	165	TYR	0	-0.033	0.000	38.613	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	166	LYS	1	0.865	0.925	41.766	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:MET)