FMO DATABASE

FMODB ID: R8V48

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	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	126
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1091798.96911
FMO2-HF: Nuclear repulsion	1041055.263761
FMO2-HF: Total energy	-50743.705349
FMO2-MP2: Total energy	-50890.397765

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.
-10.723	-1.55	1.681	-4.346	-6.505	-0.009

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 : 0.030 / q_NPA : 0.021

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	0.051	0.021	3.802	-2.436	1.335	-0.025	-2.086	-1.660	0.008
4	A	24	ILE	0	0.013	0.002	6.591	0.286	0.286	0.000	0.000	0.000	0.000
5	A	25	ASP	-1	-0.857	-0.914	2.780	-0.864	1.073	0.329	-0.855	-1.411	-0.005
6	A	26	HIS	0	0.040	0.012	2.877	-1.842	-0.297	1.132	-0.628	-2.048	-0.005
7	A	27	VAL	0	-0.035	-0.011	4.757	0.184	0.246	-0.001	-0.003	-0.058	0.000
8	A	28	ARG	1	0.843	0.901	3.985	-4.198	-3.714	0.023	-0.137	-0.369	0.001
9	A	29	ASP	-1	-0.840	-0.907	2.864	-2.266	-0.892	0.223	-0.637	-0.959	-0.008
10	A	30	MET	0	-0.041	-0.022	6.339	0.123	0.123	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.019	-0.015	8.907	0.091	0.091	0.000	0.000	0.000	0.000
12	A	32	ALA	0	-0.022	0.001	8.923	0.039	0.039	0.000	0.000	0.000	0.000
13	A	33	ALA	0	-0.058	-0.030	9.662	0.023	0.023	0.000	0.000	0.000	0.000
14	A	34	GLY	0	0.034	0.020	11.370	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	35	LEU	0	-0.046	-0.009	11.011	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	36	HIS	0	0.053	0.009	14.093	-0.068	-0.068	0.000	0.000	0.000	0.000
17	A	37	SER	0	0.043	0.015	16.257	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	38	ASN	0	-0.022	-0.017	13.119	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	39	VAL	0	0.074	0.042	11.622	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	40	ARG	1	0.765	0.887	13.817	0.140	0.140	0.000	0.000	0.000	0.000
21	A	41	LEU	0	0.004	-0.011	17.253	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	42	LEU	0	0.030	0.029	10.161	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	43	SER	0	0.023	-0.020	14.197	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	44	SER	0	0.005	0.008	15.110	0.020	0.020	0.000	0.000	0.000	0.000
25	A	45	LEU	0	-0.001	0.014	16.432	0.013	0.013	0.000	0.000	0.000	0.000
26	A	46	LEU	0	-0.013	-0.016	11.291	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	47	LEU	0	-0.011	-0.020	15.620	0.014	0.014	0.000	0.000	0.000	0.000
28	A	48	THR	0	-0.056	-0.031	18.321	0.028	0.028	0.000	0.000	0.000	0.000
29	A	49	LEU	0	0.004	0.002	15.377	0.018	0.018	0.000	0.000	0.000	0.000
30	A	50	SER	0	0.009	0.001	16.924	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	51	ASN	0	-0.083	-0.043	18.569	0.023	0.023	0.000	0.000	0.000	0.000
32	A	52	ASN	0	-0.021	0.000	21.524	0.041	0.041	0.000	0.000	0.000	0.000
33	A	53	ASN	0	-0.083	-0.035	18.571	0.012	0.012	0.000	0.000	0.000	0.000
34	A	54	PRO	0	0.054	0.019	18.706	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	55	GLU	-1	-0.853	-0.913	17.267	-0.335	-0.335	0.000	0.000	0.000	0.000
36	A	56	LEU	0	0.003	0.034	12.973	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	57	PHE	0	-0.005	-0.018	10.378	-0.115	-0.115	0.000	0.000	0.000	0.000
38	A	58	SER	0	0.068	0.032	12.211	0.136	0.136	0.000	0.000	0.000	0.000
39	A	59	PRO	0	0.042	0.011	14.820	0.007	0.007	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.042	0.014	13.635	0.017	0.017	0.000	0.000	0.000	0.000
41	A	61	GLN	0	0.042	0.031	8.487	0.134	0.134	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.800	0.869	13.053	0.320	0.320	0.000	0.000	0.000	0.000
43	A	63	TYR	0	-0.054	-0.035	16.073	0.000	0.000	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.023	0.021	9.861	0.081	0.081	0.000	0.000	0.000	0.000
45	A	65	LEU	0	0.015	0.019	12.556	0.009	0.009	0.000	0.000	0.000	0.000
46	A	66	LEU	0	-0.024	-0.007	14.403	0.009	0.009	0.000	0.000	0.000	0.000
47	A	67	VAL	0	-0.002	0.005	16.463	0.009	0.009	0.000	0.000	0.000	0.000
48	A	68	TYR	0	0.001	-0.017	10.321	0.030	0.030	0.000	0.000	0.000	0.000
49	A	69	HIS	0	0.020	0.006	15.313	0.018	0.018	0.000	0.000	0.000	0.000
50	A	70	ALA	0	-0.003	-0.001	17.655	0.006	0.006	0.000	0.000	0.000	0.000
51	A	71	ASP	-1	-0.780	-0.864	17.263	0.043	0.043	0.000	0.000	0.000	0.000
52	A	72	SER	0	0.002	0.003	17.115	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	73	LEU	0	-0.037	-0.028	18.752	0.008	0.008	0.000	0.000	0.000	0.000
54	A	74	PHE	0	0.001	-0.016	22.053	0.007	0.007	0.000	0.000	0.000	0.000
55	A	75	HIS	0	-0.037	0.002	20.239	0.021	0.021	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.868	-0.932	21.919	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	77	LYS	1	0.876	0.941	23.862	0.033	0.033	0.000	0.000	0.000	0.000
58	A	78	GLU	-1	-0.829	-0.877	26.014	-0.123	-0.123	0.000	0.000	0.000	0.000
59	A	79	TYR	0	0.055	0.006	26.979	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	80	ARG	1	1.009	0.999	28.679	0.072	0.072	0.000	0.000	0.000	0.000
61	A	81	ASN	0	-0.014	-0.003	26.133	0.010	0.010	0.000	0.000	0.000	0.000
62	A	82	ALA	0	0.064	0.034	24.302	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	83	VAL	0	-0.009	0.001	25.298	0.003	0.003	0.000	0.000	0.000	0.000
64	A	84	SER	0	-0.035	-0.009	27.209	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	85	LYS	1	0.940	0.960	21.998	0.185	0.185	0.000	0.000	0.000	0.000
66	A	86	TYR	0	0.042	-0.017	21.051	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	87	THR	0	-0.032	-0.021	24.178	0.008	0.008	0.000	0.000	0.000	0.000
68	A	88	MET	0	-0.029	-0.011	23.479	0.001	0.001	0.000	0.000	0.000	0.000
69	A	89	ALA	0	-0.008	0.000	20.458	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	90	LEU	0	-0.019	-0.025	22.058	0.010	0.010	0.000	0.000	0.000	0.000
71	A	91	GLN	0	-0.028	-0.012	24.637	0.000	0.000	0.000	0.000	0.000	0.000
72	A	92	GLN	0	0.010	-0.006	20.587	0.003	0.003	0.000	0.000	0.000	0.000
73	A	93	LYS	1	0.853	0.920	20.849	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	94	LYS	1	0.921	0.968	22.589	0.024	0.024	0.000	0.000	0.000	0.000
75	A	95	ALA	0	-0.015	0.016	23.060	0.005	0.005	0.000	0.000	0.000	0.000
76	A	96	LEU	0	-0.007	0.000	21.095	0.014	0.014	0.000	0.000	0.000	0.000
77	A	117	CYS	0	-0.019	-0.019	12.764	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	118	LEU	0	0.017	0.015	12.839	0.035	0.035	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.072	0.035	14.019	0.006	0.006	0.000	0.000	0.000	0.000
80	A	120	SER	0	0.047	0.037	17.023	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	121	GLU	-1	-0.782	-0.890	20.520	0.038	0.038	0.000	0.000	0.000	0.000
82	A	122	ILE	0	-0.002	-0.006	23.185	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	123	GLU	-1	-0.872	-0.922	18.556	0.172	0.172	0.000	0.000	0.000	0.000
84	A	124	VAL	0	0.011	0.009	20.840	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	125	LYS	1	0.900	0.940	23.298	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	126	TYR	0	-0.046	-0.037	25.109	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	127	LYS	1	0.876	0.919	18.609	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	128	LEU	0	-0.021	0.009	25.591	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	129	ALA	0	0.036	-0.003	27.708	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	130	GLU	-1	-0.833	-0.897	26.270	0.041	0.041	0.000	0.000	0.000	0.000
91	A	131	CYS	0	-0.103	-0.043	27.089	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	132	TYR	0	0.006	-0.014	29.717	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	133	THR	0	0.046	0.018	32.700	0.000	0.000	0.000	0.000	0.000	0.000
94	A	134	VAL	0	-0.039	-0.001	30.750	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	135	LEU	0	-0.102	-0.053	31.772	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	136	LYS	1	0.939	0.970	35.287	0.012	0.012	0.000	0.000	0.000	0.000
97	A	137	GLN	0	-0.078	-0.033	36.088	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	138	ASP	-1	-0.796	-0.920	36.543	0.004	0.004	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.835	0.911	38.240	0.019	0.019	0.000	0.000	0.000	0.000
100	A	140	ASP	-1	-0.794	-0.893	35.352	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.031	0.023	33.633	0.002	0.002	0.000	0.000	0.000	0.000
102	A	142	ILE	0	0.000	-0.015	34.409	0.006	0.006	0.000	0.000	0.000	0.000
103	A	143	ALA	0	-0.008	0.011	36.306	0.005	0.005	0.000	0.000	0.000	0.000
104	A	144	ILE	0	-0.045	-0.015	30.123	0.004	0.004	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.029	-0.012	30.429	0.008	0.008	0.000	0.000	0.000	0.000
106	A	146	ASP	-1	-0.860	-0.929	33.229	0.043	0.043	0.000	0.000	0.000	0.000
107	A	147	GLY	0	-0.002	0.008	34.389	0.002	0.002	0.000	0.000	0.000	0.000
108	A	148	ILE	0	-0.110	-0.051	29.363	0.004	0.004	0.000	0.000	0.000	0.000
109	A	149	PRO	0	0.049	0.028	31.770	0.000	0.000	0.000	0.000	0.000	0.000
110	A	150	SER	0	0.081	0.039	33.777	0.009	0.009	0.000	0.000	0.000	0.000
111	A	151	ARG	1	0.952	0.965	33.655	-0.094	-0.094	0.000	0.000	0.000	0.000
112	A	152	GLN	0	-0.050	-0.032	29.711	0.005	0.005	0.000	0.000	0.000	0.000
113	A	153	ARG	1	0.801	0.923	29.778	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	154	THR	0	0.046	0.019	26.571	0.001	0.001	0.000	0.000	0.000	0.000
115	A	155	PRO	0	0.071	0.016	29.360	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	156	LYS	1	0.929	0.981	24.118	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	157	ILE	0	-0.002	-0.004	27.569	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	158	ASN	0	0.012	-0.001	31.010	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	159	MET	0	-0.011	0.006	32.836	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	160	LEU	0	-0.004	0.004	30.370	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	161	LEU	0	0.036	0.018	34.031	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	162	ALA	0	-0.003	0.001	36.556	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	163	ASN	0	-0.056	-0.038	35.469	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	164	LEU	0	0.005	0.001	35.045	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	165	TYR	0	-0.040	0.012	39.165	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	166	LYS	1	0.907	0.949	42.365	-0.029	-0.029	0.000	0.000	0.000	0.000

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