FMO DATABASE

FMODB ID: K3R93

Calculation Name: 4FFE-X-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FFE

Chain ID: X

ChEMBL ID:

UniProt ID: Q8QN43

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	150
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1572336.642835
FMO2-HF: Nuclear repulsion	1509009.408704
FMO2-HF: Total energy	-63327.23413
FMO2-MP2: Total energy	-63511.086843

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(X:-1:ACE )

Summations of interaction energy for fragment #1(X:-1:ACE )

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.
0.321	1.227	-0.007	-0.505	-0.393	0

Interaction energy analysis for fragmet #1(X:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.018

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].
3	X	1	HIS	1	0.789	0.882	3.813	1.739	2.569	-0.007	-0.430	-0.393
4	X	2	LYS	1	0.910	0.956	7.175	0.654	0.654	0.000	0.000	0.000
5	X	3	LEU	0	-0.033	-0.013	10.636	0.097	0.097	0.000	0.000	0.000
6	X	4	ALA	0	0.003	0.012	14.186	0.000	0.000	0.000	0.000	0.000
7	X	5	PHE	0	-0.028	-0.028	16.705	0.029	0.029	0.000	0.000	0.000
8	X	6	ASN	0	0.029	0.007	20.493	-0.006	-0.006	0.000	0.000	0.000
9	X	7	PHE	0	-0.030	-0.018	22.813	0.012	0.012	0.000	0.000	0.000
10	X	8	ASN	0	0.093	0.057	26.355	0.003	0.003	0.000	0.000	0.000
11	X	9	LEU	0	-0.063	-0.029	29.235	0.003	0.003	0.000	0.000	0.000
12	X	10	GLU	-1	-0.884	-0.929	32.898	-0.042	-0.042	0.000	0.000	0.000
13	X	11	ILE	0	-0.065	-0.049	35.495	0.001	0.001	0.000	0.000	0.000
14	X	12	ASN	0	0.027	0.014	38.567	0.003	0.003	0.000	0.000	0.000
15	X	13	GLY	0	0.027	0.013	41.804	0.001	0.001	0.000	0.000	0.000
16	X	14	SER	0	-0.034	-0.032	44.371	-0.001	-0.001	0.000	0.000	0.000
17	X	15	ASP	-1	-0.902	-0.938	42.279	-0.033	-0.033	0.000	0.000	0.000
18	X	16	THR	0	-0.089	-0.059	37.610	-0.001	-0.001	0.000	0.000	0.000
19	X	17	HIS	0	-0.001	0.015	33.312	0.001	0.001	0.000	0.000	0.000
20	X	18	SER	0	0.003	-0.003	32.129	-0.001	-0.001	0.000	0.000	0.000
21	X	19	THR	0	0.019	0.012	28.664	0.000	0.000	0.000	0.000	0.000
22	X	20	VAL	0	-0.028	-0.017	24.061	-0.006	-0.006	0.000	0.000	0.000
23	X	21	ASP	-1	-0.876	-0.924	22.302	-0.067	-0.067	0.000	0.000	0.000
24	X	22	VAL	0	-0.010	-0.016	18.158	-0.016	-0.016	0.000	0.000	0.000
25	X	23	TYR	0	0.017	-0.004	15.696	0.021	0.021	0.000	0.000	0.000
26	X	24	LEU	0	-0.012	-0.014	11.581	-0.044	-0.044	0.000	0.000	0.000
27	X	25	ASP	-1	-0.793	-0.884	8.476	-0.508	-0.508	0.000	0.000	0.000
28	X	26	ASP	-1	-0.917	-0.952	10.713	-0.119	-0.119	0.000	0.000	0.000
29	X	27	SER	0	-0.039	-0.014	13.475	0.058	0.058	0.000	0.000	0.000
30	X	28	GLN	0	-0.030	-0.010	15.640	-0.019	-0.019	0.000	0.000	0.000
31	X	29	ILE	0	-0.041	-0.022	16.437	0.018	0.018	0.000	0.000	0.000
32	X	30	ILE	0	-0.015	-0.009	19.434	0.009	0.009	0.000	0.000	0.000
33	X	31	THR	0	-0.013	0.015	22.530	-0.004	-0.004	0.000	0.000	0.000
34	X	32	PHE	0	-0.016	-0.022	25.543	0.003	0.003	0.000	0.000	0.000
35	X	33	ASP	-1	-0.784	-0.898	28.509	-0.044	-0.044	0.000	0.000	0.000
36	X	34	GLY	0	0.075	0.051	31.827	0.003	0.003	0.000	0.000	0.000
37	X	35	LYS	1	0.865	0.937	33.846	0.033	0.033	0.000	0.000	0.000
38	X	36	ASP	-1	-0.997	-1.009	32.974	-0.038	-0.038	0.000	0.000	0.000
39	X	37	ILE	0	-0.045	-0.018	25.781	-0.003	-0.003	0.000	0.000	0.000
40	X	38	ARG	1	0.887	0.939	27.556	0.042	0.042	0.000	0.000	0.000
41	X	39	PRO	0	0.004	0.023	23.859	-0.007	-0.007	0.000	0.000	0.000
42	X	40	THR	0	-0.015	-0.027	21.341	0.004	0.004	0.000	0.000	0.000
43	X	41	ILE	0	0.003	0.001	16.905	0.008	0.008	0.000	0.000	0.000
44	X	42	PRO	0	0.048	0.011	20.578	-0.007	-0.007	0.000	0.000	0.000
45	X	43	PHE	0	0.038	0.016	16.061	-0.001	-0.001	0.000	0.000	0.000
46	X	44	MET	0	-0.012	0.006	19.346	-0.012	-0.012	0.000	0.000	0.000
47	X	45	ILE	0	-0.030	-0.018	21.876	-0.003	-0.003	0.000	0.000	0.000
48	X	46	GLY	0	-0.014	-0.006	25.396	0.003	0.003	0.000	0.000	0.000
49	X	47	ASP	-1	-0.845	-0.924	23.365	-0.085	-0.085	0.000	0.000	0.000
50	X	48	GLU	-1	-0.931	-0.962	25.478	-0.040	-0.040	0.000	0.000	0.000
51	X	49	ILE	0	-0.057	-0.027	23.691	-0.002	-0.002	0.000	0.000	0.000
52	X	50	PHE	0	-0.037	-0.035	19.084	-0.008	-0.008	0.000	0.000	0.000
53	X	51	LEU	0	0.003	0.006	23.770	-0.003	-0.003	0.000	0.000	0.000
54	X	52	PRO	0	0.014	0.007	26.208	0.000	0.000	0.000	0.000	0.000
55	X	53	PHE	0	0.010	0.010	24.274	-0.001	-0.001	0.000	0.000	0.000
56	X	54	TYR	0	0.065	0.009	19.292	-0.008	-0.008	0.000	0.000	0.000
57	X	55	LYS	1	0.959	1.005	26.203	0.053	0.053	0.000	0.000	0.000
58	X	56	ASN	0	-0.006	0.007	29.596	0.008	0.008	0.000	0.000	0.000
59	X	57	VAL	0	0.029	0.021	26.020	0.002	0.002	0.000	0.000	0.000
60	X	58	PHE	0	0.009	-0.012	23.519	0.000	0.000	0.000	0.000	0.000
61	X	59	SER	0	-0.003	-0.015	29.302	0.005	0.005	0.000	0.000	0.000
62	X	60	GLU	-1	-0.915	-0.957	31.885	-0.066	-0.066	0.000	0.000	0.000
63	X	61	PHE	0	-0.045	-0.014	28.731	0.002	0.002	0.000	0.000	0.000
64	X	62	PHE	0	0.028	0.014	29.312	0.002	0.002	0.000	0.000	0.000
65	X	63	SER	0	-0.044	-0.011	33.907	0.004	0.004	0.000	0.000	0.000
66	X	64	LEU	0	-0.048	-0.025	35.631	0.004	0.004	0.000	0.000	0.000
67	X	65	PHE	0	-0.052	-0.009	34.898	-0.001	-0.001	0.000	0.000	0.000
68	X	66	ARG	1	0.894	0.947	36.830	0.059	0.059	0.000	0.000	0.000
69	X	67	ARG	1	0.941	0.981	39.401	0.043	0.043	0.000	0.000	0.000
70	X	68	VAL	0	-0.025	-0.019	41.005	0.002	0.002	0.000	0.000	0.000
71	X	69	PRO	0	-0.030	-0.022	43.241	-0.001	-0.001	0.000	0.000	0.000
72	X	70	THR	0	-0.019	-0.043	42.166	-0.001	-0.001	0.000	0.000	0.000
73	X	71	SER	0	-0.004	-0.002	44.081	0.002	0.002	0.000	0.000	0.000
74	X	72	THR	0	0.007	0.012	41.953	0.002	0.002	0.000	0.000	0.000
75	X	73	PRO	0	-0.018	0.017	43.755	-0.001	-0.001	0.000	0.000	0.000
76	X	74	TYR	0	-0.006	-0.010	34.968	0.000	0.000	0.000	0.000	0.000
77	X	75	GLU	-1	-0.876	-0.925	37.570	-0.045	-0.045	0.000	0.000	0.000
78	X	76	ASP	-1	-0.849	-0.921	31.504	-0.058	-0.058	0.000	0.000	0.000
79	X	77	LEU	0	-0.039	-0.026	32.082	-0.002	-0.002	0.000	0.000	0.000
80	X	78	THR	0	0.059	0.014	25.554	-0.001	-0.001	0.000	0.000	0.000
81	X	79	TYR	0	-0.110	-0.073	24.510	-0.002	-0.002	0.000	0.000	0.000
82	X	80	PHE	0	0.055	0.037	16.540	0.003	0.003	0.000	0.000	0.000
83	X	81	TYR	0	-0.002	-0.008	19.506	-0.012	-0.012	0.000	0.000	0.000
84	X	82	GLU	-1	-0.802	-0.902	13.485	-0.408	-0.408	0.000	0.000	0.000
85	X	133	CYS	0	-0.112	-0.030	14.714	-0.017	-0.017	0.000	0.000	0.000
86	X	84	ASP	-1	-0.792	-0.882	8.855	-1.359	-1.359	0.000	0.000	0.000
87	X	85	TYR	0	-0.050	-0.027	8.660	0.153	0.153	0.000	0.000	0.000
88	X	86	THR	0	0.025	-0.036	4.231	-0.900	-0.824	0.000	-0.075	0.000
89	X	87	ASP	-1	-0.962	-0.977	5.281	-0.088	-0.088	0.000	0.000	0.000
90	X	88	ASN	0	-0.093	-0.049	6.841	0.364	0.364	0.000	0.000	0.000
91	X	89	LYS	1	0.981	1.007	9.512	0.752	0.752	0.000	0.000	0.000
92	X	90	SER	0	0.004	-0.003	10.619	-0.144	-0.144	0.000	0.000	0.000
93	X	91	THR	0	-0.080	-0.043	11.667	0.083	0.083	0.000	0.000	0.000
94	X	92	PHE	0	-0.010	-0.020	14.094	-0.028	-0.028	0.000	0.000	0.000
95	X	93	ASP	-1	-0.873	-0.924	16.303	-0.224	-0.224	0.000	0.000	0.000
96	X	94	GLN	0	-0.023	0.005	17.984	0.002	0.002	0.000	0.000	0.000
97	X	95	PHE	0	0.026	0.024	19.455	0.011	0.011	0.000	0.000	0.000
98	X	96	TYR	0	-0.011	-0.021	23.846	0.002	0.002	0.000	0.000	0.000
99	X	97	LEU	0	0.023	0.013	25.007	0.003	0.003	0.000	0.000	0.000
100	X	98	TYR	0	-0.044	-0.039	28.846	0.002	0.002	0.000	0.000	0.000
101	X	99	ASN	0	0.015	0.005	32.550	0.002	0.002	0.000	0.000	0.000
102	X	100	GLY	0	0.046	0.028	29.228	0.004	0.004	0.000	0.000	0.000
103	X	101	GLU	-1	-0.987	-0.984	28.733	-0.048	-0.048	0.000	0.000	0.000
104	X	102	GLU	-1	-0.907	-0.956	24.648	-0.112	-0.112	0.000	0.000	0.000
105	X	103	TYR	0	-0.121	-0.070	28.388	0.006	0.006	0.000	0.000	0.000
106	X	104	THR	0	0.046	0.010	27.631	-0.003	-0.003	0.000	0.000	0.000
107	X	105	VAL	0	-0.031	-0.012	30.365	-0.001	-0.001	0.000	0.000	0.000
108	X	106	LYS	1	0.974	0.983	32.908	0.086	0.086	0.000	0.000	0.000
109	X	107	THR	0	-0.018	-0.002	36.295	0.003	0.003	0.000	0.000	0.000
110	X	108	GLN	0	-0.003	-0.006	39.911	-0.003	-0.003	0.000	0.000	0.000
111	X	109	GLU	-1	-0.927	-0.962	42.352	-0.039	-0.039	0.000	0.000	0.000
112	X	110	ALA	0	-0.020	-0.009	42.096	-0.003	-0.003	0.000	0.000	0.000
113	X	111	THR	0	0.053	0.023	40.115	0.001	0.001	0.000	0.000	0.000
114	X	112	ASN	0	0.024	-0.001	37.988	-0.004	-0.004	0.000	0.000	0.000
115	X	113	LYS	1	1.016	1.034	34.589	0.051	0.051	0.000	0.000	0.000
116	X	114	ASN	0	0.030	0.019	34.991	-0.008	-0.008	0.000	0.000	0.000
117	X	115	MET	0	0.005	0.029	36.032	-0.005	-0.005	0.000	0.000	0.000
118	X	116	TRP	0	-0.006	-0.005	29.180	-0.002	-0.002	0.000	0.000	0.000
119	X	117	LEU	0	-0.015	0.017	30.186	-0.006	-0.006	0.000	0.000	0.000
120	X	118	THR	0	-0.100	-0.068	31.505	-0.005	-0.005	0.000	0.000	0.000
121	X	119	THR	0	-0.051	-0.051	33.430	-0.003	-0.003	0.000	0.000	0.000
122	X	120	SER	0	-0.005	-0.006	28.744	-0.002	-0.002	0.000	0.000	0.000
123	X	121	GLU	-1	-0.803	-0.884	25.327	-0.154	-0.154	0.000	0.000	0.000
124	X	122	PHE	0	-0.030	-0.029	27.815	-0.002	-0.002	0.000	0.000	0.000
125	X	123	ARG	1	0.792	0.887	30.420	0.084	0.084	0.000	0.000	0.000
126	X	124	LEU	0	0.017	0.013	23.499	0.003	0.003	0.000	0.000	0.000
127	X	125	LYS	1	0.906	0.937	23.067	0.175	0.175	0.000	0.000	0.000
128	X	126	LYS	1	0.856	0.967	27.100	0.083	0.083	0.000	0.000	0.000
129	X	127	TRP	0	-0.042	-0.033	28.762	0.004	0.004	0.000	0.000	0.000
130	X	128	PHE	0	0.005	-0.011	19.590	-0.004	-0.004	0.000	0.000	0.000
131	X	129	ASP	-1	-0.835	-0.903	23.345	-0.180	-0.180	0.000	0.000	0.000
132	X	130	GLY	0	0.025	-0.002	19.629	-0.014	-0.014	0.000	0.000	0.000
133	X	131	GLU	-1	-0.904	-0.968	18.519	-0.255	-0.255	0.000	0.000	0.000
134	X	132	ASP	-1	-0.845	-0.912	19.298	-0.185	-0.185	0.000	0.000	0.000
135	X	134	ILE	0	0.041	0.016	13.262	-0.042	-0.042	0.000	0.000	0.000
136	X	135	MET	0	-0.009	-0.002	14.705	-0.025	-0.025	0.000	0.000	0.000
137	X	136	HIS	1	0.849	0.923	16.554	0.196	0.196	0.000	0.000	0.000
138	X	137	LEU	0	0.018	0.027	10.371	0.022	0.022	0.000	0.000	0.000
139	X	138	ARG	1	0.937	0.966	11.218	0.475	0.475	0.000	0.000	0.000
140	X	139	SER	0	-0.056	-0.036	12.700	0.053	0.053	0.000	0.000	0.000
141	X	140	LEU	0	-0.030	-0.019	14.591	0.041	0.041	0.000	0.000	0.000
142	X	141	VAL	0	-0.012	0.002	8.465	0.030	0.030	0.000	0.000	0.000
143	X	142	ARG	1	0.973	0.988	11.670	0.198	0.198	0.000	0.000	0.000
144	X	143	LYS	1	0.940	0.993	13.547	0.110	0.110	0.000	0.000	0.000
145	X	144	MET	0	-0.037	-0.021	10.800	0.034	0.034	0.000	0.000	0.000
146	X	145	GLU	-1	-1.009	-1.009	8.942	-0.008	-0.008	0.000	0.000	0.000
147	X	146	ASP	-1	-0.933	-0.966	13.632	-0.003	-0.003	0.000	0.000	0.000
148	X	147	SER	0	-0.074	-0.014	17.061	0.007	0.007	0.000	0.000	0.000
149	X	148	LYS	1	0.895	0.934	19.074	0.007	0.007	0.000	0.000	0.000
150	X	149	ARG	0	0.020	0.016	14.042	-0.059	-0.059	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:-1:ACE )