FMO DATABASE

FMODB ID: JLZR9

Calculation Name: 3FK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K704

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	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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1585699.977265
FMO2-HF: Nuclear repulsion	1523079.397423
FMO2-HF: Total energy	-62620.579842
FMO2-MP2: Total energy	-62803.292174

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:1:LEU)

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

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.
-10.703	-3.054	5.507	-4.774	-8.382	-0.036

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.005

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	3	ARG	1	0.922	0.950	2.599	-3.113	-0.513	0.955	-1.574	-1.981	-0.006
4	A	4	VAL	0	-0.017	0.000	4.886	0.292	0.350	-0.001	-0.007	-0.050	0.000
5	A	5	THR	0	-0.019	-0.002	8.260	-0.088	-0.088	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.071	0.039	11.554	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.036	-0.002	14.966	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.015	0.009	18.429	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.008	0.004	21.204	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.043	-0.034	24.208	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.762	-0.882	27.377	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.047	-0.015	30.809	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.852	-0.905	32.095	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.069	-0.029	30.917	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.014	-0.003	24.403	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.029	0.017	24.661	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.026	-0.018	22.251	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.028	0.020	20.251	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.022	-0.005	22.686	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.988	1.005	16.275	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.043	0.000	21.960	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.900	0.944	24.471	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.932	0.968	27.239	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.017	0.025	23.197	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.010	-0.015	17.057	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.014	-0.017	21.916	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.013	-0.008	17.137	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.024	0.012	17.832	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.012	0.014	17.518	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.022	-0.032	15.165	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.031	0.030	13.077	0.044	0.044	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.863	0.914	8.361	-0.898	-0.898	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.022	-0.002	8.037	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.885	-0.942	9.275	0.104	0.104	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.072	-0.047	11.191	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.011	-0.018	12.247	0.026	0.026	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.767	-0.817	12.698	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.051	-0.059	12.302	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.008	-0.025	10.191	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.013	0.009	12.710	0.022	0.022	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.832	-0.881	16.135	-0.113	-0.113	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.016	-0.021	11.327	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.032	-0.008	14.476	0.032	0.032	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.847	0.916	15.846	0.099	0.099	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.773	0.860	14.645	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.778	-0.874	13.674	0.109	0.109	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.014	0.004	17.175	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.016	0.014	19.408	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.901	-0.951	19.604	0.080	0.080	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.848	-0.917	18.859	0.076	0.076	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.019	-0.054	21.556	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.002	0.015	24.486	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.065	-0.027	25.438	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.012	0.004	24.262	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.021	0.003	20.708	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.842	0.896	23.842	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.039	-0.042	24.058	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.016	0.020	19.630	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.852	-0.919	20.330	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.047	-0.025	12.924	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.765	0.851	16.468	0.152	0.152	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.022	0.010	14.499	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.040	-0.015	9.213	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.031	0.004	9.137	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.006	-0.005	4.935	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.049	-0.022	6.204	0.297	0.297	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.019	0.000	6.275	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.006	0.016	8.112	0.117	0.117	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.052	-0.041	9.789	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.808	-0.918	12.336	0.158	0.158	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.971	-0.988	14.918	0.088	0.088	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.030	-0.007	17.003	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.868	0.938	11.858	-0.079	-0.079	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.028	0.011	6.318	0.053	0.053	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.050	-0.027	9.602	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.019	-0.014	5.616	0.378	0.378	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.865	-0.916	2.861	-3.864	-2.453	0.231	-0.383	-1.259	-0.001
78	A	78	TRP	0	-0.058	-0.022	2.369	-3.830	-0.828	3.342	-2.861	-3.484	-0.030
79	A	79	MET	0	0.018	0.017	2.197	-0.415	0.135	0.981	0.060	-1.591	0.001
80	A	80	LEU	0	-0.031	-0.013	4.497	0.161	0.189	-0.001	-0.009	-0.017	0.000
81	A	81	PHE	0	-0.003	-0.011	6.449	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.003	-0.004	10.764	0.042	0.042	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.029	-0.009	13.417	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.854	0.931	17.283	0.116	0.116	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.016	-0.006	21.032	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.009	-0.013	24.083	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.862	-0.906	27.876	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.095	-0.068	26.963	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.820	-0.885	28.278	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.020	0.012	28.782	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.925	-0.966	30.788	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.044	-0.008	28.155	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.002	0.005	25.702	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.924	0.950	28.514	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.091	-0.060	25.889	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.056	0.054	21.277	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.036	-0.026	21.137	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.864	-0.930	17.618	0.242	0.242	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.029	-0.050	20.643	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.798	0.923	23.679	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.027	0.021	23.363	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.837	-0.925	26.954	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	TRP	0	0.073	0.043	27.707	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.793	0.896	27.935	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.885	0.917	29.919	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.841	0.892	28.427	0.049	0.049	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.860	-0.933	28.883	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.823	-0.892	31.201	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.010	-0.008	24.530	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.023	-0.011	24.839	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.887	-0.938	26.713	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.070	-0.006	25.819	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.029	-0.014	25.411	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.003	-0.004	20.413	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.036	0.031	16.682	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.020	-0.003	18.722	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.035	0.007	15.949	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.836	-0.935	15.496	-0.118	-0.118	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.854	0.917	17.542	0.033	0.033	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.014	-0.007	18.710	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.005	0.021	14.007	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.031	-0.005	18.216	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.934	0.971	21.395	0.090	0.090	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.023	0.027	20.094	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.012	-0.009	18.430	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.032	-0.018	21.794	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.033	-0.017	25.139	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.070	-0.030	23.465	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.766	-0.871	23.539	-0.111	-0.111	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.868	0.942	22.319	0.139	0.139	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.026	0.024	16.493	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.043	-0.012	16.178	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.026	0.012	13.047	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.039	0.004	11.903	0.054	0.054	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.084	-0.040	8.783	-0.105	-0.105	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.005	0.020	10.517	0.096	0.096	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.016	0.021	10.616	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.016	-0.004	11.559	0.036	0.036	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.087	0.044	13.322	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.020	-0.006	13.390	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.949	-0.963	14.467	0.189	0.189	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.091	-0.051	11.107	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.926	-0.950	16.089	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.069	-0.043	15.117	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.014	0.018	15.282	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.030	-0.020	16.123	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.000	-0.009	14.792	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.874	0.938	11.218	0.415	0.415	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.008	-0.011	14.740	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.879	-0.910	16.912	-0.209	-0.209	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.001	-0.016	17.770	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.928	-0.964	20.746	-0.157	-0.157	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.086	-0.036	20.967	0.017	0.017	0.000	0.000	0.000	0.000

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