FMO DATABASE

FMODB ID: LZ599

Calculation Name: 5FFA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q6YRW5

Base Structure: X-ray

Registration Date: 2023-09-20

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1367832.134711
FMO2-HF: Nuclear repulsion	1308139.733599
FMO2-HF: Total energy	-59692.401111
FMO2-MP2: Total energy	-59858.540764

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:44:TRP)

Summations of interaction energy for fragment #1(A:44:TRP)

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.
-30.01	-11.23	18.236	-11.273	-25.742	-0.02

Interaction energy analysis for fragmet #1(A:44:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.019

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

Sort

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	46	ASP	-1	-0.728	-0.860	3.161	-3.336	-0.662	0.085	-1.332	-1.427	0.001
4	A	47	GLN	0	-0.076	-0.052	5.655	0.362	0.362	0.000	0.000	0.000	0.000
5	A	48	SER	0	0.033	0.008	2.464	-3.460	-0.457	1.436	-1.719	-2.720	-0.005
6	A	49	PHE	0	0.045	0.014	2.383	-3.900	0.456	2.427	-2.177	-4.607	-0.004
7	A	50	ILE	0	0.017	0.009	3.407	0.469	0.401	0.045	0.444	-0.420	0.000
8	A	51	GLU	-1	-0.826	-0.869	4.543	0.382	0.522	-0.001	-0.007	-0.132	0.000
9	A	52	MET	0	0.010	0.021	2.233	-2.351	-1.232	3.180	-1.057	-3.241	0.008
10	A	53	MET	0	-0.022	-0.014	4.542	-0.823	-0.618	-0.001	-0.021	-0.184	0.000
11	A	54	THR	0	-0.040	-0.035	7.281	-0.499	-0.499	0.000	0.000	0.000	0.000
12	A	55	PRO	0	0.021	0.010	7.512	-0.134	-0.134	0.000	0.000	0.000	0.000
13	A	56	HIS	0	0.019	0.026	7.135	0.024	0.024	0.000	0.000	0.000	0.000
14	A	57	HIS	1	0.807	0.873	9.199	-0.431	-0.431	0.000	0.000	0.000	0.000
15	A	58	GLN	0	-0.034	-0.024	12.307	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	59	ASP	-1	-0.864	-0.920	11.143	0.175	0.175	0.000	0.000	0.000	0.000
17	A	60	ALA	0	-0.037	-0.031	13.669	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	61	ILE	0	-0.033	-0.019	15.490	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	62	ASP	-1	-0.817	-0.893	17.268	0.089	0.089	0.000	0.000	0.000	0.000
20	A	63	MET	0	-0.040	-0.020	17.067	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	64	ALA	0	-0.068	-0.036	19.666	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	65	GLU	-1	-0.841	-0.947	21.538	0.006	0.006	0.000	0.000	0.000	0.000
23	A	66	MET	0	-0.035	0.006	22.900	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	67	ALA	0	0.025	0.002	24.063	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	68	LEU	0	-0.039	-0.013	25.833	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	69	GLN	0	-0.037	-0.010	28.136	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	70	LYS	1	0.849	0.927	27.846	0.001	0.001	0.000	0.000	0.000	0.000
28	A	71	ALA	0	-0.064	-0.012	27.200	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	72	GLU	-1	-0.869	-0.952	29.086	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	73	HIS	1	0.805	0.895	30.060	0.073	0.073	0.000	0.000	0.000	0.000
31	A	74	PRO	0	0.015	0.006	30.300	0.000	0.000	0.000	0.000	0.000	0.000
32	A	75	GLU	-1	-0.872	-0.960	28.904	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	76	LEU	0	0.019	0.020	23.659	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	77	LYS	1	0.901	0.958	25.703	0.033	0.033	0.000	0.000	0.000	0.000
35	A	78	LYS	1	0.874	0.949	27.088	0.096	0.096	0.000	0.000	0.000	0.000
36	A	79	LEU	0	0.006	0.006	20.738	0.000	0.000	0.000	0.000	0.000	0.000
37	A	80	ALA	0	0.024	0.021	22.511	0.000	0.000	0.000	0.000	0.000	0.000
38	A	81	ARG	1	0.956	0.964	22.893	0.057	0.057	0.000	0.000	0.000	0.000
39	A	82	ASN	0	-0.044	-0.010	22.504	0.014	0.014	0.000	0.000	0.000	0.000
40	A	83	ILE	0	0.031	0.019	17.571	0.002	0.002	0.000	0.000	0.000	0.000
41	A	84	ILE	0	0.031	0.018	19.197	0.014	0.014	0.000	0.000	0.000	0.000
42	A	85	ARG	1	0.812	0.881	20.818	0.098	0.098	0.000	0.000	0.000	0.000
43	A	86	ASP	-1	-0.817	-0.877	18.687	-0.099	-0.099	0.000	0.000	0.000	0.000
44	A	87	GLN	0	0.027	-0.002	14.075	0.065	0.065	0.000	0.000	0.000	0.000
45	A	88	GLU	-1	-0.866	-0.940	16.307	0.090	0.090	0.000	0.000	0.000	0.000
46	A	89	ARG	1	0.777	0.893	17.423	0.099	0.099	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.796	-0.893	13.527	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	91	ILE	0	0.021	0.019	13.015	0.037	0.037	0.000	0.000	0.000	0.000
49	A	92	LYS	1	0.897	0.955	14.651	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	93	GLU	-1	-0.923	-0.969	15.126	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	94	MET	0	0.034	0.026	9.942	0.035	0.035	0.000	0.000	0.000	0.000
52	A	95	LYS	1	0.904	0.959	12.614	-0.142	-0.142	0.000	0.000	0.000	0.000
53	A	96	THR	0	-0.089	-0.067	14.616	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	97	TRP	0	0.064	0.026	11.447	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	98	TYR	0	-0.043	-0.040	8.528	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	99	GLN	0	-0.012	0.003	12.759	0.014	0.014	0.000	0.000	0.000	0.000
57	A	100	GLN	0	-0.015	-0.007	16.195	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	101	TRP	0	-0.020	-0.012	9.329	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	102	PHE	0	0.021	0.003	9.265	0.013	0.013	0.000	0.000	0.000	0.000
60	A	103	LYS	1	0.824	0.922	14.602	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	104	ARG	1	0.915	0.968	10.688	-0.289	-0.289	0.000	0.000	0.000	0.000
62	A	105	PRO	0	-0.002	-0.009	15.349	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	106	VAL	0	0.019	0.003	9.642	0.003	0.003	0.000	0.000	0.000	0.000
64	A	107	PRO	0	-0.035	0.000	9.225	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	108	ALA	0	0.042	0.021	10.423	0.039	0.039	0.000	0.000	0.000	0.000
66	A	126	MET	0	-0.010	0.005	13.276	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	127	ASP	-1	-0.900	-0.955	15.100	0.033	0.033	0.000	0.000	0.000	0.000
68	A	128	LEU	0	0.079	0.019	18.573	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	129	ASP	-1	-0.884	-0.933	20.913	0.032	0.032	0.000	0.000	0.000	0.000
70	A	130	ALA	0	-0.026	-0.012	21.962	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	131	LEU	0	-0.028	-0.024	21.297	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	132	ALA	0	-0.081	-0.048	23.854	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	133	THR	0	-0.009	-0.025	26.741	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	134	ALA	0	-0.009	0.022	26.367	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	135	GLN	0	-0.024	-0.014	28.456	0.002	0.002	0.000	0.000	0.000	0.000
76	A	136	ASN	0	-0.036	-0.013	29.255	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	137	PHE	0	0.124	0.059	24.442	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	138	ASP	-1	-0.688	-0.847	25.553	-0.069	-0.069	0.000	0.000	0.000	0.000
79	A	139	ARG	1	0.870	0.938	24.878	0.066	0.066	0.000	0.000	0.000	0.000
80	A	140	GLU	-1	-0.733	-0.814	21.828	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	141	PHE	0	0.030	0.011	20.831	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	142	ILE	0	-0.026	-0.019	19.894	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	143	ARG	1	0.752	0.845	19.390	0.061	0.061	0.000	0.000	0.000	0.000
84	A	144	GLN	0	-0.015	-0.022	16.891	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	145	MET	0	0.047	0.018	15.351	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	146	ILE	0	-0.058	-0.016	15.125	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	147	PRO	0	-0.011	-0.014	13.364	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	148	HIS	0	0.057	0.033	10.386	-0.198	-0.198	0.000	0.000	0.000	0.000
89	A	149	HIS	0	-0.001	-0.020	10.304	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	150	GLN	0	-0.034	-0.032	10.904	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	151	MET	0	0.002	0.018	3.298	-0.870	-0.466	0.032	-0.070	-0.366	0.000
92	A	152	ALA	0	0.053	0.031	6.068	-0.333	-0.333	0.000	0.000	0.000	0.000
93	A	153	VAL	0	-0.028	-0.015	7.408	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	154	MET	0	-0.008	0.006	5.018	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	155	MET	0	-0.033	-0.014	2.508	-6.588	-2.953	2.870	-1.372	-5.134	0.016
96	A	156	ALA	0	0.033	0.005	3.520	-1.483	-0.702	0.046	-0.168	-0.658	-0.001
97	A	157	SER	0	-0.037	-0.034	6.288	-0.107	-0.107	0.000	0.000	0.000	0.000
98	A	158	ASN	0	-0.013	-0.002	2.128	-7.320	-7.430	7.506	-2.923	-4.473	-0.030
99	A	159	LEU	0	0.038	0.025	2.710	-2.157	-0.455	0.569	-0.602	-1.669	-0.002
100	A	160	LYS	1	0.819	0.898	3.578	1.450	1.588	0.019	0.017	-0.173	0.000
101	A	161	THR	0	-0.104	-0.051	5.808	0.539	0.539	0.000	0.000	0.000	0.000
102	A	162	ASN	0	-0.072	-0.051	3.451	0.922	1.723	0.023	-0.286	-0.538	-0.003
103	A	163	THR	0	-0.036	-0.029	6.011	0.588	0.588	0.000	0.000	0.000	0.000
104	A	164	GLU	-1	-0.855	-0.917	8.053	-0.411	-0.411	0.000	0.000	0.000	0.000
105	A	165	ARG	1	0.792	0.896	9.998	0.508	0.508	0.000	0.000	0.000	0.000
106	A	166	PRO	0	0.030	0.008	11.960	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	167	GLU	-1	-0.880	-0.956	12.945	-0.268	-0.268	0.000	0.000	0.000	0.000
108	A	168	MET	0	-0.016	-0.007	6.530	0.126	0.126	0.000	0.000	0.000	0.000
109	A	169	ASP	-1	-0.824	-0.888	10.012	-0.844	-0.844	0.000	0.000	0.000	0.000
110	A	170	LYS	1	0.867	0.922	11.494	0.274	0.274	0.000	0.000	0.000	0.000
111	A	171	LEU	0	0.007	-0.002	9.838	0.019	0.019	0.000	0.000	0.000	0.000
112	A	172	MET	0	-0.023	0.008	7.101	0.105	0.105	0.000	0.000	0.000	0.000
113	A	173	ASP	-1	-0.832	-0.911	10.095	-0.689	-0.689	0.000	0.000	0.000	0.000
114	A	174	ASP	-1	-0.829	-0.894	13.400	-0.244	-0.244	0.000	0.000	0.000	0.000
115	A	175	ILE	0	0.027	0.037	9.946	0.038	0.038	0.000	0.000	0.000	0.000
116	A	176	ILE	0	0.001	0.006	9.244	0.031	0.031	0.000	0.000	0.000	0.000
117	A	177	ARG	1	0.837	0.916	12.536	0.364	0.364	0.000	0.000	0.000	0.000
118	A	178	SER	0	-0.039	-0.037	16.061	0.031	0.031	0.000	0.000	0.000	0.000
119	A	179	GLN	0	0.103	0.037	12.634	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	180	SER	0	-0.009	-0.028	14.336	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	181	ALA	0	-0.088	-0.041	16.022	0.023	0.023	0.000	0.000	0.000	0.000
122	A	182	GLU	-1	-0.805	-0.905	17.883	-0.132	-0.132	0.000	0.000	0.000	0.000
123	A	183	ILE	0	-0.002	0.003	13.594	0.020	0.020	0.000	0.000	0.000	0.000
124	A	184	LYS	1	0.894	0.945	18.271	0.403	0.403	0.000	0.000	0.000	0.000
125	A	185	GLN	0	-0.021	-0.002	21.247	0.019	0.019	0.000	0.000	0.000	0.000
126	A	186	MET	0	0.025	0.022	17.741	0.023	0.023	0.000	0.000	0.000	0.000
127	A	187	LYS	1	0.904	0.957	17.495	0.343	0.343	0.000	0.000	0.000	0.000
128	A	188	GLN	0	-0.039	-0.014	23.110	0.003	0.003	0.000	0.000	0.000	0.000
129	A	189	TRP	0	0.021	-0.001	24.809	0.010	0.010	0.000	0.000	0.000	0.000
130	A	190	TYR	0	0.048	0.031	24.591	0.014	0.014	0.000	0.000	0.000	0.000
131	A	191	GLN	0	-0.035	-0.023	26.340	0.015	0.015	0.000	0.000	0.000	0.000
132	A	192	ASN	0	-0.013	-0.004	29.140	0.004	0.004	0.000	0.000	0.000	0.000
133	A	193	TRP	0	-0.063	-0.027	27.027	0.007	0.007	0.000	0.000	0.000	0.000
134	A	194	TYR	0	-0.043	-0.033	27.664	0.007	0.007	0.000	0.000	0.000	0.000
135	A	195	GLY	0	-0.029	0.015	31.154	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:TRP)