FMO DATABASE

FMODB ID: ZV19N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1090667.956766
FMO2-HF: Nuclear repulsion	1039925.232426
FMO2-HF: Total energy	-50742.724339
FMO2-MP2: Total energy	-50889.447008

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.
-5.427	2.563	0.6	-3.328	-5.263	-0.012

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 : 0.004 / q_NPA : -0.007

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	0.055	0.017	3.556	-0.267	2.328	-0.011	-1.341	-1.243	0.000
4	A	24	ILE	0	0.005	-0.002	6.160	0.481	0.481	0.000	0.000	0.000	0.000
5	A	25	ASP	-1	-0.880	-0.936	2.919	-3.757	-1.551	0.266	-1.080	-1.392	-0.006
6	A	26	HIS	0	0.063	0.017	2.930	-0.547	1.229	0.273	-0.426	-1.624	-0.002
7	A	27	VAL	0	-0.031	-0.007	5.518	-0.346	-0.346	0.000	0.000	0.000	0.000
8	A	28	ARG	1	0.941	0.979	3.986	-3.086	-2.808	0.004	-0.055	-0.227	0.000
9	A	29	ASP	-1	-0.900	-0.954	4.043	2.948	4.083	0.068	-0.426	-0.777	-0.004
10	A	30	MET	0	-0.066	-0.036	7.546	-0.347	-0.347	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.016	-0.017	10.283	-0.145	-0.145	0.000	0.000	0.000	0.000
12	A	32	ALA	0	-0.026	0.001	10.306	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	33	ALA	0	-0.064	-0.031	10.807	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	34	GLY	0	0.026	0.018	12.654	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	35	LEU	0	-0.020	0.002	11.986	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	36	HIS	0	0.047	0.001	15.344	0.003	0.003	0.000	0.000	0.000	0.000
17	A	37	SER	0	0.053	0.020	17.528	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	38	ASN	0	-0.044	-0.027	14.275	0.002	0.002	0.000	0.000	0.000	0.000
19	A	39	VAL	0	0.092	0.060	12.708	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	40	ARG	1	0.839	0.982	14.647	-0.149	-0.149	0.000	0.000	0.000	0.000
21	A	41	LEU	0	0.013	-0.007	17.950	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	42	LEU	0	0.027	0.030	10.271	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	43	SER	0	0.001	-0.079	14.201	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	44	SER	0	-0.004	0.008	15.025	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	45	LEU	0	0.014	0.014	15.762	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	46	LEU	0	-0.014	-0.016	10.905	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	47	LEU	0	-0.024	-0.028	15.256	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	48	THR	0	-0.047	-0.021	18.071	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	49	LEU	0	0.004	0.002	15.044	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	50	SER	0	-0.010	0.002	16.725	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	51	ASN	0	-0.057	-0.031	18.321	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	52	ASN	0	-0.018	0.001	21.227	0.010	0.010	0.000	0.000	0.000	0.000
33	A	53	ASN	0	-0.087	-0.047	18.449	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	54	PRO	0	0.048	0.022	18.703	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	55	GLU	-1	-0.873	-0.959	17.293	-0.307	-0.307	0.000	0.000	0.000	0.000
36	A	56	LEU	0	-0.017	0.031	12.869	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	57	PHE	0	-0.029	-0.027	10.657	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	58	SER	0	0.068	0.030	12.459	0.098	0.098	0.000	0.000	0.000	0.000
39	A	59	PRO	0	0.032	0.004	14.808	0.029	0.029	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.044	0.012	13.570	0.040	0.040	0.000	0.000	0.000	0.000
41	A	61	GLN	0	0.019	0.014	8.433	0.158	0.158	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.871	0.940	13.032	0.320	0.320	0.000	0.000	0.000	0.000
43	A	63	TYR	0	-0.049	-0.036	16.170	0.043	0.043	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.028	0.009	9.700	0.194	0.194	0.000	0.000	0.000	0.000
45	A	65	LEU	0	0.013	0.018	12.783	0.063	0.063	0.000	0.000	0.000	0.000
46	A	66	LEU	0	-0.021	-0.009	14.439	0.041	0.041	0.000	0.000	0.000	0.000
47	A	67	VAL	0	-0.003	0.008	16.504	0.014	0.014	0.000	0.000	0.000	0.000
48	A	68	TYR	0	0.009	0.001	10.361	0.056	0.056	0.000	0.000	0.000	0.000
49	A	69	HIS	0	-0.015	-0.019	15.603	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	70	ALA	0	-0.003	-0.005	17.856	0.001	0.001	0.000	0.000	0.000	0.000
51	A	71	ASP	-1	-0.801	-0.880	17.931	0.201	0.201	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.037	-0.009	17.736	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	73	LEU	0	-0.018	-0.028	19.621	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	74	PHE	0	0.003	-0.009	22.816	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	75	HIS	0	-0.053	-0.007	21.315	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.858	-0.932	23.114	0.135	0.135	0.000	0.000	0.000	0.000
57	A	77	LYS	1	0.849	0.934	24.998	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	78	GLU	-1	-0.888	-0.932	26.774	0.060	0.060	0.000	0.000	0.000	0.000
59	A	79	TYR	0	0.059	0.000	27.518	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.999	0.994	29.072	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	81	ASN	0	0.028	0.024	26.480	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	82	ALA	0	0.055	0.028	24.560	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	83	VAL	0	0.003	0.009	25.469	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	84	SER	0	-0.036	-0.013	27.364	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	85	LYS	1	0.966	0.991	21.839	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	86	TYR	0	0.043	-0.022	21.433	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	87	THR	0	-0.060	-0.031	24.332	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	88	MET	0	0.007	0.002	23.591	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	89	ALA	0	-0.018	-0.006	20.651	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	90	LEU	0	-0.025	-0.026	22.253	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	91	GLN	0	-0.039	-0.017	24.651	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	92	GLN	0	0.037	0.002	19.976	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	93	LYS	1	0.897	0.961	19.401	0.002	0.002	0.000	0.000	0.000	0.000
74	A	94	LYS	1	0.916	0.971	22.451	0.018	0.018	0.000	0.000	0.000	0.000
75	A	95	ALA	0	-0.007	0.019	23.013	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	96	LEU	0	-0.024	-0.008	21.101	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	117	CYS	0	-0.021	-0.018	10.786	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	118	LEU	0	0.016	0.012	12.283	0.044	0.044	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.079	0.041	13.644	0.005	0.005	0.000	0.000	0.000	0.000
80	A	120	SER	0	0.037	0.037	16.565	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	121	GLU	-1	-0.865	-0.943	19.927	0.013	0.013	0.000	0.000	0.000	0.000
82	A	122	ILE	0	-0.001	-0.014	22.753	0.003	0.003	0.000	0.000	0.000	0.000
83	A	123	GLU	-1	-0.930	-0.963	18.637	0.218	0.218	0.000	0.000	0.000	0.000
84	A	124	VAL	0	0.000	0.004	20.695	0.003	0.003	0.000	0.000	0.000	0.000
85	A	125	LYS	1	0.937	0.965	23.103	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	126	TYR	0	-0.014	0.005	25.683	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	127	LYS	1	0.963	0.991	19.696	-0.195	-0.195	0.000	0.000	0.000	0.000
88	A	128	LEU	0	-0.042	-0.005	26.153	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	129	ALA	0	0.037	-0.001	27.950	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	130	GLU	-1	-0.875	-0.929	27.030	0.111	0.111	0.000	0.000	0.000	0.000
91	A	131	CYS	0	-0.101	-0.035	27.546	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	132	TYR	0	0.000	-0.006	30.421	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	133	THR	0	0.031	-0.002	33.379	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	134	VAL	0	-0.047	-0.005	31.630	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	135	LEU	0	-0.100	-0.052	32.350	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	136	LYS	1	0.939	0.969	36.047	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	137	GLN	0	-0.086	-0.034	35.929	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	138	ASP	-1	-0.794	-0.917	36.982	0.044	0.044	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.929	0.964	38.482	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	140	ASP	-1	-0.848	-0.926	35.293	0.021	0.021	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.015	0.008	33.811	0.001	0.001	0.000	0.000	0.000	0.000
102	A	142	ILE	0	-0.009	-0.017	34.437	0.001	0.001	0.000	0.000	0.000	0.000
103	A	143	ALA	0	0.000	0.013	36.206	0.000	0.000	0.000	0.000	0.000	0.000
104	A	144	ILE	0	-0.034	-0.017	29.795	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.037	-0.022	30.523	0.001	0.001	0.000	0.000	0.000	0.000
106	A	146	ASP	-1	-0.953	-0.968	32.964	0.023	0.023	0.000	0.000	0.000	0.000
107	A	147	GLY	0	0.020	0.016	34.046	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	148	ILE	0	-0.119	-0.051	28.971	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	149	PRO	0	0.047	0.032	31.052	0.001	0.001	0.000	0.000	0.000	0.000
110	A	150	SER	0	0.079	0.027	33.133	0.004	0.004	0.000	0.000	0.000	0.000
111	A	151	ARG	1	0.968	0.970	33.199	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	152	GLN	0	-0.042	-0.026	28.799	0.005	0.005	0.000	0.000	0.000	0.000
113	A	153	ARG	1	0.862	0.952	29.290	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	154	THR	0	0.043	0.021	26.517	0.002	0.002	0.000	0.000	0.000	0.000
115	A	155	PRO	0	0.062	0.012	29.476	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	156	LYS	1	0.973	0.986	24.577	-0.143	-0.143	0.000	0.000	0.000	0.000
117	A	157	ILE	0	0.004	0.004	27.683	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	158	ASN	0	0.017	0.002	31.293	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	159	MET	0	-0.013	0.002	33.525	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	160	LEU	0	0.002	0.008	31.301	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	161	LEU	0	0.028	0.012	34.690	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	162	ALA	0	-0.007	0.001	36.923	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	163	ASN	0	-0.039	-0.030	36.178	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	164	LEU	0	-0.007	-0.005	35.490	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	165	TYR	0	-0.046	0.009	39.800	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	166	LYS	1	0.924	0.958	42.856	-0.038	-0.038	0.000	0.000	0.000	0.000

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