FMO DATABASE

FMODB ID: 9Y692

Calculation Name: 2F9Z-C-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F9Z

Chain ID: C

ChEMBL ID:

UniProt ID: Q9X006

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	159
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1473927.325732
FMO2-HF: Nuclear repulsion	1413541.348555
FMO2-HF: Total energy	-60385.977176
FMO2-MP2: Total energy	-60557.325719

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(C:-1:ALA )

Summations of interaction energy for fragment #1(C:-1:ALA )

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.
0.667	2.145	-0.016	-0.658	-0.804	0

Interaction energy analysis for fragmet #1(C:-1:ALA )

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 : -0.017

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	C	1	MET	0	0.005	0.010	3.794	0.266	1.744	-0.016	-0.658	-0.804
4	C	2	LYN	0	0.028	0.009	5.523	0.217	0.217	0.000	0.000	0.000
5	C	3	LYS	1	0.945	0.967	9.013	0.272	0.272	0.000	0.000	0.000
6	C	4	VAL	0	0.028	0.033	12.347	-0.018	-0.018	0.000	0.000	0.000
7	C	5	ILE	0	-0.067	-0.029	15.570	0.013	0.013	0.000	0.000	0.000
8	C	6	GLY	0	0.050	0.013	18.812	0.014	0.014	0.000	0.000	0.000
9	C	7	ILE	0	0.023	-0.003	22.327	-0.011	-0.011	0.000	0.000	0.000
10	C	8	GLY	0	-0.020	-0.011	25.789	0.004	0.004	0.000	0.000	0.000
11	C	9	GLU	-1	-0.956	-0.957	21.466	-0.084	-0.084	0.000	0.000	0.000
12	C	10	TYR	0	-0.009	-0.034	21.130	-0.002	-0.002	0.000	0.000	0.000
13	C	11	ALA	0	-0.019	-0.007	15.821	0.001	0.001	0.000	0.000	0.000
14	C	12	VAL	0	0.030	0.016	16.875	-0.006	-0.006	0.000	0.000	0.000
15	C	13	MET	0	-0.012	0.043	10.405	-0.036	-0.036	0.000	0.000	0.000
16	C	14	LYS	1	0.984	0.979	10.847	0.531	0.531	0.000	0.000	0.000
17	C	15	ASN	0	0.046	-0.006	9.203	0.056	0.056	0.000	0.000	0.000
18	C	16	PRO	0	0.003	0.003	5.200	0.048	0.048	0.000	0.000	0.000
19	C	17	GLY	0	-0.017	-0.021	6.831	-0.306	-0.306	0.000	0.000	0.000
20	C	18	VAL	0	-0.015	-0.009	7.929	0.099	0.099	0.000	0.000	0.000
21	C	19	ILE	0	-0.034	-0.015	10.567	0.074	0.074	0.000	0.000	0.000
22	C	20	VAL	0	0.016	0.004	12.528	0.027	0.027	0.000	0.000	0.000
23	C	21	THR	0	-0.033	-0.027	15.302	0.011	0.011	0.000	0.000	0.000
24	C	22	LEU	0	0.032	0.015	16.635	0.009	0.009	0.000	0.000	0.000
25	C	23	GLY	0	-0.009	0.004	20.306	-0.003	-0.003	0.000	0.000	0.000
26	C	24	LEU	0	-0.017	-0.010	22.397	-0.004	-0.004	0.000	0.000	0.000
27	C	25	GLY	0	0.046	0.016	25.645	0.006	0.006	0.000	0.000	0.000
28	C	26	SER	0	-0.001	0.021	29.384	-0.006	-0.006	0.000	0.000	0.000
29	C	27	CYS	0	-0.002	0.020	27.230	-0.003	-0.003	0.000	0.000	0.000
30	C	28	VAL	0	0.024	0.019	27.032	0.000	0.000	0.000	0.000	0.000
31	C	29	ALA	0	0.021	0.016	21.762	-0.004	-0.004	0.000	0.000	0.000
32	C	30	VAL	0	-0.028	-0.013	23.573	-0.006	-0.006	0.000	0.000	0.000
33	C	31	CYS	0	-0.006	0.017	19.492	-0.018	-0.018	0.000	0.000	0.000
34	C	32	MET	0	0.037	0.017	20.035	0.021	0.021	0.000	0.000	0.000
35	C	33	ARG	1	0.927	0.978	15.907	0.342	0.342	0.000	0.000	0.000
36	C	34	ASP	-1	-0.724	-0.833	18.220	-0.215	-0.215	0.000	0.000	0.000
37	C	35	PRO	0	0.003	0.003	17.787	-0.043	-0.043	0.000	0.000	0.000
38	C	36	VAL	0	-0.024	-0.011	17.772	-0.028	-0.028	0.000	0.000	0.000
39	C	37	ALA	0	-0.050	-0.032	18.182	-0.022	-0.022	0.000	0.000	0.000
40	C	38	LYS	1	0.875	0.959	13.546	0.424	0.424	0.000	0.000	0.000
41	C	39	VAL	0	0.033	0.000	13.923	-0.072	-0.072	0.000	0.000	0.000
42	C	40	GLY	0	0.050	0.001	15.593	0.031	0.031	0.000	0.000	0.000
43	C	41	ALA	0	-0.015	-0.002	16.406	-0.016	-0.016	0.000	0.000	0.000
44	C	42	MET	0	-0.010	-0.002	17.344	0.007	0.007	0.000	0.000	0.000
45	C	43	ALA	0	0.026	0.002	19.537	0.007	0.007	0.000	0.000	0.000
46	C	44	HIS	0	-0.029	0.001	22.441	0.011	0.011	0.000	0.000	0.000
47	C	45	VAL	0	0.003	0.005	24.137	0.010	0.010	0.000	0.000	0.000
48	C	46	MET	0	0.019	-0.022	27.762	0.006	0.006	0.000	0.000	0.000
49	C	47	LEU	0	-0.071	-0.024	30.189	0.007	0.007	0.000	0.000	0.000
50	C	48	PRO	0	-0.001	-0.006	32.795	-0.006	-0.006	0.000	0.000	0.000
51	C	49	ASP	-1	-0.882	-0.963	34.980	-0.062	-0.062	0.000	0.000	0.000
52	C	50	SER	0	-0.057	-0.042	34.790	0.004	0.004	0.000	0.000	0.000
53	C	51	GLY	0	0.023	0.021	36.698	0.004	0.004	0.000	0.000	0.000
54	C	52	GLY	0	-0.053	-0.005	38.595	0.002	0.002	0.000	0.000	0.000
55	C	53	LYS	1	0.951	0.982	36.810	0.046	0.046	0.000	0.000	0.000
56	C	54	THR	0	0.002	-0.015	34.833	-0.003	-0.003	0.000	0.000	0.000
57	C	55	ASP	-1	-0.898	-0.967	32.204	-0.054	-0.054	0.000	0.000	0.000
58	C	56	LYS	1	0.969	0.980	26.828	0.058	0.058	0.000	0.000	0.000
59	C	57	PRO	0	0.091	0.042	26.105	0.002	0.002	0.000	0.000	0.000
60	C	58	GLY	0	0.021	0.006	25.439	-0.001	-0.001	0.000	0.000	0.000
61	C	59	LYS	1	0.888	0.956	26.374	0.052	0.052	0.000	0.000	0.000
62	C	60	TYR	0	-0.046	-0.011	29.425	0.007	0.007	0.000	0.000	0.000
63	C	61	ALA	0	0.030	0.007	30.216	-0.008	-0.008	0.000	0.000	0.000
64	C	62	ASP	-1	-0.784	-0.895	30.481	-0.081	-0.081	0.000	0.000	0.000
65	C	63	THR	0	0.056	0.027	30.731	-0.008	-0.008	0.000	0.000	0.000
66	C	64	ALA	0	-0.002	0.053	26.356	-0.010	-0.010	0.000	0.000	0.000
67	C	65	VAL	0	0.010	0.009	26.294	-0.015	-0.015	0.000	0.000	0.000
68	C	66	LYS	1	0.972	0.993	27.230	0.089	0.089	0.000	0.000	0.000
69	C	67	THR	0	-0.031	-0.059	25.206	-0.002	-0.002	0.000	0.000	0.000
70	C	68	LEU	0	-0.020	-0.028	21.909	-0.011	-0.011	0.000	0.000	0.000
71	C	69	VAL	0	0.006	-0.001	23.525	-0.016	-0.016	0.000	0.000	0.000
72	C	70	GLU	-1	-0.989	-1.003	25.720	-0.125	-0.125	0.000	0.000	0.000
73	C	71	GLU	-1	-0.914	-0.961	21.450	-0.171	-0.171	0.000	0.000	0.000
74	C	72	LEU	0	0.007	0.005	18.634	-0.018	-0.018	0.000	0.000	0.000
75	C	73	LYS	1	0.892	0.947	21.720	0.128	0.128	0.000	0.000	0.000
76	C	74	LYS	1	0.857	0.952	23.502	0.137	0.137	0.000	0.000	0.000
77	C	75	MET	0	-0.033	-0.011	17.973	-0.021	-0.021	0.000	0.000	0.000
78	C	76	GLY	0	-0.013	-0.003	20.010	-0.023	-0.023	0.000	0.000	0.000
79	C	77	ALA	0	-0.074	-0.026	21.387	0.006	0.006	0.000	0.000	0.000
80	C	78	LYS	1	0.968	0.971	22.639	0.192	0.192	0.000	0.000	0.000
81	C	79	VAL	0	0.054	0.023	25.779	-0.006	-0.006	0.000	0.000	0.000
82	C	80	GLU	-1	-0.871	-0.940	27.528	-0.138	-0.138	0.000	0.000	0.000
83	C	81	ARG	1	0.777	0.880	22.572	0.222	0.222	0.000	0.000	0.000
84	C	82	LEU	0	-0.036	-0.002	22.651	-0.020	-0.020	0.000	0.000	0.000
85	C	83	GLU	-1	-0.883	-0.947	21.664	-0.222	-0.222	0.000	0.000	0.000
86	C	84	ALA	0	0.007	-0.009	22.154	-0.019	-0.019	0.000	0.000	0.000
87	C	85	LYS	1	0.830	0.910	19.162	0.238	0.238	0.000	0.000	0.000
88	C	86	ILE	0	-0.019	0.001	23.277	-0.006	-0.006	0.000	0.000	0.000
89	C	87	ALA	0	0.046	0.011	23.091	0.007	0.007	0.000	0.000	0.000
90	C	88	GLY	0	0.031	0.010	25.035	-0.003	-0.003	0.000	0.000	0.000
91	C	89	GLY	0	-0.003	0.038	27.516	0.002	0.002	0.000	0.000	0.000
92	C	90	ALA	0	-0.064	-0.025	30.080	0.003	0.003	0.000	0.000	0.000
93	C	91	SER	0	-0.019	-0.022	31.908	0.000	0.000	0.000	0.000	0.000
94	C	92	MET	0	-0.062	-0.022	30.505	0.001	0.001	0.000	0.000	0.000
95	C	93	PHE	0	0.049	0.027	33.933	0.003	0.003	0.000	0.000	0.000
96	C	94	GLU	-1	-0.881	-0.950	37.617	-0.015	-0.015	0.000	0.000	0.000
97	C	95	SER	0	-0.056	-0.025	38.913	0.000	0.000	0.000	0.000	0.000
98	C	96	LYS	1	0.985	1.002	41.337	0.012	0.012	0.000	0.000	0.000
99	C	97	GLY	0	-0.025	-0.014	44.295	0.000	0.000	0.000	0.000	0.000
100	C	98	MET	0	-0.013	-0.014	41.988	-0.002	-0.002	0.000	0.000	0.000
101	C	99	ASN	0	0.043	0.011	37.581	-0.003	-0.003	0.000	0.000	0.000
102	C	100	ILE	0	0.050	0.007	35.599	-0.004	-0.004	0.000	0.000	0.000
103	C	101	GLY	0	0.020	0.021	33.314	-0.004	-0.004	0.000	0.000	0.000
104	C	102	ALA	0	0.029	0.012	33.510	-0.006	-0.006	0.000	0.000	0.000
105	C	103	ARG	1	0.979	0.974	35.537	0.033	0.033	0.000	0.000	0.000
106	C	104	ASN	0	0.019	0.023	30.972	-0.001	-0.001	0.000	0.000	0.000
107	C	105	VAL	0	0.006	-0.001	31.379	-0.007	-0.007	0.000	0.000	0.000
108	C	106	GLU	-1	-0.971	-0.981	32.781	-0.056	-0.056	0.000	0.000	0.000
109	C	107	ALA	0	0.035	0.013	34.528	-0.003	-0.003	0.000	0.000	0.000
110	C	108	VAL	0	0.006	-0.003	28.479	-0.005	-0.005	0.000	0.000	0.000
111	C	109	LYS	1	0.839	0.920	31.176	0.071	0.071	0.000	0.000	0.000
112	C	110	LYS	1	0.945	0.989	32.672	0.065	0.065	0.000	0.000	0.000
113	C	111	HIS	0	0.023	0.013	32.077	0.001	0.001	0.000	0.000	0.000
114	C	112	LEU	0	0.002	0.010	27.208	-0.005	-0.005	0.000	0.000	0.000
115	C	113	LYS	1	0.949	0.974	30.993	0.073	0.073	0.000	0.000	0.000
116	C	114	ASP	-1	-0.911	-0.941	34.064	-0.077	-0.077	0.000	0.000	0.000
117	C	115	PHE	0	-0.067	-0.047	30.721	-0.001	-0.001	0.000	0.000	0.000
118	C	116	GLY	0	-0.043	-0.012	31.926	-0.004	-0.004	0.000	0.000	0.000
119	C	117	ILE	0	-0.036	-0.016	26.390	-0.008	-0.008	0.000	0.000	0.000
120	C	118	LYS	1	0.955	0.974	28.841	0.104	0.104	0.000	0.000	0.000
121	C	119	LEU	0	-0.018	-0.025	26.781	-0.011	-0.011	0.000	0.000	0.000
122	C	120	LEU	0	-0.015	0.005	22.856	0.011	0.011	0.000	0.000	0.000
123	C	121	ALA	0	0.006	0.009	23.569	0.007	0.007	0.000	0.000	0.000
124	C	122	GLU	-1	-0.850	-0.956	25.496	-0.089	-0.089	0.000	0.000	0.000
125	C	123	ASP	-1	-0.749	-0.857	24.897	-0.046	-0.046	0.000	0.000	0.000
126	C	124	THR	0	-0.010	-0.048	26.778	0.000	0.000	0.000	0.000	0.000
127	C	125	GLY	0	0.006	0.013	29.570	0.006	0.006	0.000	0.000	0.000
128	C	126	GLY	0	-0.035	-0.020	31.947	0.001	0.001	0.000	0.000	0.000
129	C	127	ASN	0	0.068	0.018	32.994	-0.003	-0.003	0.000	0.000	0.000
130	C	128	ARG	1	0.855	0.929	29.850	0.008	0.008	0.000	0.000	0.000
131	C	129	ALA	0	0.025	0.004	26.976	-0.006	-0.006	0.000	0.000	0.000
132	C	130	ARG	1	0.856	0.935	23.975	0.053	0.053	0.000	0.000	0.000
133	C	131	SER	0	0.005	0.031	18.978	-0.007	-0.007	0.000	0.000	0.000
134	C	132	VAL	0	0.008	-0.008	18.758	0.002	0.002	0.000	0.000	0.000
135	C	133	GLU	-1	-0.865	-0.950	12.417	-0.137	-0.137	0.000	0.000	0.000
136	C	134	TYR	0	-0.019	-0.007	15.072	-0.001	-0.001	0.000	0.000	0.000
137	C	135	ASN	0	0.068	0.032	8.460	-0.014	-0.014	0.000	0.000	0.000
138	C	136	ILE	0	-0.038	0.002	11.502	0.093	0.093	0.000	0.000	0.000
139	C	137	GLU	-1	-0.939	-0.960	7.744	-1.470	-1.470	0.000	0.000	0.000
140	C	138	THR	0	-0.049	-0.027	11.291	0.153	0.153	0.000	0.000	0.000
141	C	139	GLY	0	-0.021	-0.034	13.804	0.086	0.086	0.000	0.000	0.000
142	C	140	LYS	1	0.940	0.988	14.288	0.337	0.337	0.000	0.000	0.000
143	C	141	LEU	0	-0.005	-0.003	15.587	-0.034	-0.034	0.000	0.000	0.000
144	C	142	LEU	0	0.009	0.023	13.699	0.045	0.045	0.000	0.000	0.000
145	C	143	VAL	0	-0.032	-0.022	17.051	0.007	0.007	0.000	0.000	0.000
146	C	144	ARG	1	0.925	0.951	15.295	-0.021	-0.021	0.000	0.000	0.000
147	C	145	LYS	1	0.848	0.942	21.681	0.037	0.037	0.000	0.000	0.000
148	C	146	VAL	0	0.071	0.024	23.673	0.002	0.002	0.000	0.000	0.000
149	C	147	GLY	0	0.004	0.012	26.619	-0.003	-0.003	0.000	0.000	0.000
150	C	148	GLY	0	-0.021	-0.004	29.668	0.000	0.000	0.000	0.000	0.000
151	C	149	GLY	0	0.019	0.010	32.220	-0.007	-0.007	0.000	0.000	0.000
152	C	150	GLU	-1	-0.857	-0.929	28.475	0.029	0.029	0.000	0.000	0.000
153	C	151	GLN	0	-0.004	-0.009	27.310	0.005	0.005	0.000	0.000	0.000
154	C	152	LEU	0	-0.113	-0.082	26.758	-0.010	-0.010	0.000	0.000	0.000
155	C	153	GLU	-1	-0.902	-0.946	22.317	0.059	0.059	0.000	0.000	0.000
156	C	154	ILE	0	-0.003	-0.001	17.546	-0.011	-0.011	0.000	0.000	0.000
157	C	155	LYS	1	0.871	0.941	20.507	0.064	0.064	0.000	0.000	0.000
158	C	156	GLU	-1	-0.929	-0.979	13.970	-0.207	-0.207	0.000	0.000	0.000
159	C	157	ILE	-1	-0.895	-0.938	18.700	-0.184	-0.184	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-1:ALA )