FMO DATABASE

FMODB ID: 9GK92

Calculation Name: 2F9Z-C-Xray372

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: 2023-06-19

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1474001.274715
FMO2-HF: Nuclear repulsion	1413613.774843
FMO2-HF: Total energy	-60387.499872
FMO2-MP2: Total energy	-60558.810165

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.
0.635	2.585	-0.025	-0.95	-0.974	0.004

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 : 0.029 / q_NPA : 0.015

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	C	1	MET	0	-0.021	-0.001	3.794	0.100	2.050	-0.025	-0.950	-0.974	0.004
4	C	2	LYN	0	0.022	0.006	5.620	0.135	0.135	0.000	0.000	0.000	0.000
5	C	3	LYS	1	0.900	0.943	9.110	0.497	0.497	0.000	0.000	0.000	0.000
6	C	4	VAL	0	0.036	0.042	12.443	-0.028	-0.028	0.000	0.000	0.000	0.000
7	C	5	ILE	0	-0.040	-0.019	15.667	0.051	0.051	0.000	0.000	0.000	0.000
8	C	6	GLY	0	0.079	0.046	18.908	-0.008	-0.008	0.000	0.000	0.000	0.000
9	C	7	ILE	0	0.040	0.005	22.424	-0.007	-0.007	0.000	0.000	0.000	0.000
10	C	8	GLY	0	0.025	0.014	25.886	0.014	0.014	0.000	0.000	0.000	0.000
11	C	9	GLU	-1	-0.907	-0.931	21.509	-0.171	-0.171	0.000	0.000	0.000	0.000
12	C	10	TYR	0	0.003	-0.023	21.217	-0.011	-0.011	0.000	0.000	0.000	0.000
13	C	11	ALA	0	-0.027	-0.012	15.922	0.006	0.006	0.000	0.000	0.000	0.000
14	C	12	VAL	0	0.024	0.009	16.943	-0.013	-0.013	0.000	0.000	0.000	0.000
15	C	13	MET	0	-0.011	0.034	9.779	-0.031	-0.031	0.000	0.000	0.000	0.000
16	C	14	LYS	1	0.926	0.961	11.106	0.347	0.347	0.000	0.000	0.000	0.000
17	C	15	ASN	0	0.000	-0.024	10.009	-0.032	-0.032	0.000	0.000	0.000	0.000
18	C	16	PRO	0	0.039	0.019	5.204	-0.016	-0.016	0.000	0.000	0.000	0.000
19	C	17	GLY	0	-0.003	-0.013	6.867	-0.472	-0.472	0.000	0.000	0.000	0.000
20	C	18	VAL	0	-0.011	-0.015	8.028	0.061	0.061	0.000	0.000	0.000	0.000
21	C	19	ILE	0	-0.026	-0.004	10.660	0.064	0.064	0.000	0.000	0.000	0.000
22	C	20	VAL	0	0.022	0.005	12.483	0.022	0.022	0.000	0.000	0.000	0.000
23	C	21	THR	0	-0.032	-0.041	15.302	0.061	0.061	0.000	0.000	0.000	0.000
24	C	22	LEU	0	0.034	0.018	16.658	0.008	0.008	0.000	0.000	0.000	0.000
25	C	23	GLY	0	-0.002	0.006	20.316	0.018	0.018	0.000	0.000	0.000	0.000
26	C	24	LEU	0	-0.025	-0.007	22.141	0.010	0.010	0.000	0.000	0.000	0.000
27	C	25	GLY	0	0.060	0.020	25.648	0.004	0.004	0.000	0.000	0.000	0.000
28	C	26	SER	0	0.013	0.025	29.392	-0.008	-0.008	0.000	0.000	0.000	0.000
29	C	27	CYS	0	-0.022	0.001	27.363	0.006	0.006	0.000	0.000	0.000	0.000
30	C	28	VAL	0	0.025	0.016	27.161	-0.010	-0.010	0.000	0.000	0.000	0.000
31	C	29	ALA	0	0.017	0.014	21.745	0.001	0.001	0.000	0.000	0.000	0.000
32	C	30	VAL	0	-0.011	-0.007	23.573	-0.010	-0.010	0.000	0.000	0.000	0.000
33	C	31	CYS	0	-0.014	0.014	19.534	-0.030	-0.030	0.000	0.000	0.000	0.000
34	C	32	MET	0	0.024	0.014	20.074	0.031	0.031	0.000	0.000	0.000	0.000
35	C	33	ARG	1	0.899	0.946	15.986	0.410	0.410	0.000	0.000	0.000	0.000
36	C	34	ASP	-1	-0.700	-0.810	18.238	-0.195	-0.195	0.000	0.000	0.000	0.000
37	C	35	PRO	0	0.023	0.016	17.799	-0.025	-0.025	0.000	0.000	0.000	0.000
38	C	36	VAL	0	-0.016	-0.004	17.786	-0.013	-0.013	0.000	0.000	0.000	0.000
39	C	37	ALA	0	-0.036	-0.016	18.197	-0.003	-0.003	0.000	0.000	0.000	0.000
40	C	38	LYS	1	0.871	0.939	13.594	0.353	0.353	0.000	0.000	0.000	0.000
41	C	39	VAL	0	0.035	-0.001	13.950	-0.040	-0.040	0.000	0.000	0.000	0.000
42	C	40	GLY	0	0.070	0.008	15.633	0.015	0.015	0.000	0.000	0.000	0.000
43	C	41	ALA	0	-0.027	-0.009	16.485	-0.009	-0.009	0.000	0.000	0.000	0.000
44	C	42	MET	0	-0.007	-0.012	17.353	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	43	ALA	0	0.030	0.005	19.630	0.019	0.019	0.000	0.000	0.000	0.000
46	C	44	HIS	0	-0.016	0.000	22.559	0.012	0.012	0.000	0.000	0.000	0.000
47	C	45	VAL	0	0.004	0.003	24.235	0.017	0.017	0.000	0.000	0.000	0.000
48	C	46	MET	0	-0.003	-0.009	27.859	0.000	0.000	0.000	0.000	0.000	0.000
49	C	47	LEU	0	-0.035	-0.008	30.287	0.008	0.008	0.000	0.000	0.000	0.000
50	C	48	PRO	0	-0.001	-0.014	32.891	-0.006	-0.006	0.000	0.000	0.000	0.000
51	C	49	ASP	-1	-0.892	-0.959	35.075	-0.099	-0.099	0.000	0.000	0.000	0.000
52	C	50	SER	0	-0.061	-0.054	34.866	0.005	0.005	0.000	0.000	0.000	0.000
53	C	51	GLY	0	0.012	0.014	36.791	0.005	0.005	0.000	0.000	0.000	0.000
54	C	52	GLY	0	-0.049	-0.003	38.688	0.005	0.005	0.000	0.000	0.000	0.000
55	C	53	LYS	1	0.884	0.939	36.551	0.084	0.084	0.000	0.000	0.000	0.000
56	C	54	THR	0	0.006	-0.011	35.073	-0.002	-0.002	0.000	0.000	0.000	0.000
57	C	55	ASP	-1	-0.790	-0.896	32.318	-0.092	-0.092	0.000	0.000	0.000	0.000
58	C	56	LYS	1	0.851	0.924	25.922	0.141	0.141	0.000	0.000	0.000	0.000
59	C	57	PRO	0	0.078	0.037	26.053	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	58	GLY	0	0.007	-0.005	25.531	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	59	LYS	1	0.815	0.913	26.467	0.095	0.095	0.000	0.000	0.000	0.000
62	C	60	TYR	0	-0.005	-0.003	29.520	0.004	0.004	0.000	0.000	0.000	0.000
63	C	61	ALA	0	0.036	0.015	30.297	-0.007	-0.007	0.000	0.000	0.000	0.000
64	C	62	ASP	-1	-0.774	-0.880	30.572	-0.121	-0.121	0.000	0.000	0.000	0.000
65	C	63	THR	0	0.040	0.013	31.039	-0.004	-0.004	0.000	0.000	0.000	0.000
66	C	64	ALA	0	0.002	0.035	26.482	-0.006	-0.006	0.000	0.000	0.000	0.000
67	C	65	VAL	0	0.011	0.004	26.381	-0.012	-0.012	0.000	0.000	0.000	0.000
68	C	66	LYS	1	0.944	0.977	27.312	0.113	0.113	0.000	0.000	0.000	0.000
69	C	67	THR	0	-0.044	-0.047	25.362	0.006	0.006	0.000	0.000	0.000	0.000
70	C	68	LEU	0	-0.022	-0.018	21.978	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	69	VAL	0	-0.005	-0.006	23.600	-0.009	-0.009	0.000	0.000	0.000	0.000
72	C	70	GLU	-1	-0.909	-0.947	25.759	-0.115	-0.115	0.000	0.000	0.000	0.000
73	C	71	GLU	-1	-0.843	-0.918	21.685	-0.144	-0.144	0.000	0.000	0.000	0.000
74	C	72	LEU	0	0.011	0.012	18.641	-0.007	-0.007	0.000	0.000	0.000	0.000
75	C	73	LYS	1	0.884	0.948	21.757	0.135	0.135	0.000	0.000	0.000	0.000
76	C	74	LYS	1	0.762	0.875	23.687	0.135	0.135	0.000	0.000	0.000	0.000
77	C	75	MET	0	-0.030	-0.009	18.084	-0.010	-0.010	0.000	0.000	0.000	0.000
78	C	76	GLY	0	-0.009	-0.002	20.041	-0.009	-0.009	0.000	0.000	0.000	0.000
79	C	77	ALA	0	-0.067	-0.026	21.322	0.004	0.004	0.000	0.000	0.000	0.000
80	C	78	LYS	1	0.930	0.962	22.669	0.157	0.157	0.000	0.000	0.000	0.000
81	C	79	VAL	0	0.051	0.024	25.806	-0.011	-0.011	0.000	0.000	0.000	0.000
82	C	80	GLU	-1	-0.828	-0.924	27.558	-0.144	-0.144	0.000	0.000	0.000	0.000
83	C	81	ARG	1	0.779	0.863	22.587	0.188	0.188	0.000	0.000	0.000	0.000
84	C	82	LEU	0	-0.049	-0.010	22.406	-0.024	-0.024	0.000	0.000	0.000	0.000
85	C	83	GLU	-1	-0.854	-0.910	21.609	-0.301	-0.301	0.000	0.000	0.000	0.000
86	C	84	ALA	0	0.014	-0.009	22.184	-0.027	-0.027	0.000	0.000	0.000	0.000
87	C	85	LYS	1	0.789	0.875	19.326	0.405	0.405	0.000	0.000	0.000	0.000
88	C	86	ILE	0	-0.009	0.009	23.365	-0.010	-0.010	0.000	0.000	0.000	0.000
89	C	87	ALA	0	0.031	0.000	23.087	0.003	0.003	0.000	0.000	0.000	0.000
90	C	88	GLY	0	0.033	0.013	25.035	-0.008	-0.008	0.000	0.000	0.000	0.000
91	C	89	GLY	0	0.008	0.023	27.516	0.007	0.007	0.000	0.000	0.000	0.000
92	C	90	ALA	0	-0.077	-0.033	30.046	0.006	0.006	0.000	0.000	0.000	0.000
93	C	91	SER	0	-0.020	-0.018	31.908	0.004	0.004	0.000	0.000	0.000	0.000
94	C	92	MET	0	-0.060	-0.017	30.295	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	93	PHE	0	0.043	0.024	33.789	0.004	0.004	0.000	0.000	0.000	0.000
96	C	94	GLU	-1	-0.897	-0.956	37.625	-0.087	-0.087	0.000	0.000	0.000	0.000
97	C	95	SER	0	-0.048	-0.018	39.379	0.002	0.002	0.000	0.000	0.000	0.000
98	C	96	LYS	1	1.005	1.008	41.347	0.061	0.061	0.000	0.000	0.000	0.000
99	C	97	GLY	0	-0.017	-0.009	44.295	0.001	0.001	0.000	0.000	0.000	0.000
100	C	98	MET	0	-0.010	-0.012	42.034	-0.004	-0.004	0.000	0.000	0.000	0.000
101	C	99	ASN	0	0.052	0.011	37.294	-0.008	-0.008	0.000	0.000	0.000	0.000
102	C	100	ILE	0	0.046	0.003	35.217	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	101	GLY	0	0.020	0.021	33.315	-0.006	-0.006	0.000	0.000	0.000	0.000
104	C	102	ALA	0	0.006	0.003	33.510	-0.008	-0.008	0.000	0.000	0.000	0.000
105	C	103	ARG	1	0.991	0.984	35.537	0.089	0.089	0.000	0.000	0.000	0.000
106	C	104	ASN	0	-0.003	0.009	31.608	0.006	0.006	0.000	0.000	0.000	0.000
107	C	105	VAL	0	0.010	-0.003	31.018	-0.005	-0.005	0.000	0.000	0.000	0.000
108	C	106	GLU	-1	-0.969	-0.980	32.781	-0.109	-0.109	0.000	0.000	0.000	0.000
109	C	107	ALA	0	0.046	0.016	34.664	0.000	0.000	0.000	0.000	0.000	0.000
110	C	108	VAL	0	-0.014	-0.014	28.680	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	109	LYS	1	0.791	0.876	31.214	0.155	0.155	0.000	0.000	0.000	0.000
112	C	110	LYS	1	0.856	0.923	32.708	0.106	0.106	0.000	0.000	0.000	0.000
113	C	111	HIS	0	0.057	0.030	32.356	0.007	0.007	0.000	0.000	0.000	0.000
114	C	112	LEU	0	-0.005	0.005	26.993	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	113	LYS	1	0.960	0.989	31.029	0.112	0.112	0.000	0.000	0.000	0.000
116	C	114	ASP	-1	-0.869	-0.915	34.098	-0.106	-0.106	0.000	0.000	0.000	0.000
117	C	115	PHE	0	-0.038	-0.028	30.750	0.005	0.005	0.000	0.000	0.000	0.000
118	C	116	GLY	0	-0.042	-0.007	31.959	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	117	ILE	0	-0.036	-0.018	26.353	-0.007	-0.007	0.000	0.000	0.000	0.000
120	C	118	LYS	1	0.963	0.982	28.874	0.157	0.157	0.000	0.000	0.000	0.000
121	C	119	LEU	0	0.003	-0.014	26.706	-0.014	-0.014	0.000	0.000	0.000	0.000
122	C	120	LEU	0	-0.014	0.004	23.132	0.011	0.011	0.000	0.000	0.000	0.000
123	C	121	ALA	0	-0.032	-0.020	23.851	0.000	0.000	0.000	0.000	0.000	0.000
124	C	122	GLU	-1	-0.781	-0.895	25.758	-0.185	-0.185	0.000	0.000	0.000	0.000
125	C	123	ASP	-1	-0.785	-0.844	24.995	-0.217	-0.217	0.000	0.000	0.000	0.000
126	C	124	THR	0	0.010	-0.027	26.908	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	125	GLY	0	0.023	0.029	29.661	0.005	0.005	0.000	0.000	0.000	0.000
128	C	126	GLY	0	-0.002	0.006	31.803	-0.006	-0.006	0.000	0.000	0.000	0.000
129	C	127	ASN	0	0.055	0.010	32.861	-0.004	-0.004	0.000	0.000	0.000	0.000
130	C	128	ARG	1	0.895	0.950	28.947	0.164	0.164	0.000	0.000	0.000	0.000
131	C	129	ALA	0	0.032	0.006	27.012	-0.007	-0.007	0.000	0.000	0.000	0.000
132	C	130	ARG	1	0.827	0.908	23.911	0.203	0.203	0.000	0.000	0.000	0.000
133	C	131	SER	0	0.043	0.040	18.572	0.013	0.013	0.000	0.000	0.000	0.000
134	C	132	VAL	0	-0.038	-0.025	18.723	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	133	GLU	-1	-0.769	-0.883	12.365	-0.830	-0.830	0.000	0.000	0.000	0.000
136	C	134	TYR	0	-0.023	-0.008	15.066	-0.006	-0.006	0.000	0.000	0.000	0.000
137	C	135	ASN	0	0.068	0.052	8.815	0.117	0.117	0.000	0.000	0.000	0.000
138	C	136	ILE	0	-0.045	-0.006	11.625	0.133	0.133	0.000	0.000	0.000	0.000
139	C	137	GLU	-1	-0.898	-0.937	7.867	-1.317	-1.317	0.000	0.000	0.000	0.000
140	C	138	THR	0	-0.045	-0.049	11.498	0.169	0.169	0.000	0.000	0.000	0.000
141	C	139	GLY	0	-0.009	-0.013	13.969	0.102	0.102	0.000	0.000	0.000	0.000
142	C	140	LYS	1	0.940	0.990	14.540	0.628	0.628	0.000	0.000	0.000	0.000
143	C	141	LEU	0	-0.014	-0.010	15.867	-0.054	-0.054	0.000	0.000	0.000	0.000
144	C	142	LEU	0	0.012	0.027	13.502	0.070	0.070	0.000	0.000	0.000	0.000
145	C	143	VAL	0	-0.034	-0.031	17.060	0.010	0.010	0.000	0.000	0.000	0.000
146	C	144	ARG	1	0.856	0.908	14.463	0.520	0.520	0.000	0.000	0.000	0.000
147	C	145	LYS	1	0.831	0.921	21.328	0.222	0.222	0.000	0.000	0.000	0.000
148	C	146	VAL	0	0.031	0.018	23.115	0.001	0.001	0.000	0.000	0.000	0.000
149	C	147	GLY	0	0.000	-0.013	26.082	0.011	0.011	0.000	0.000	0.000	0.000
150	C	148	GLY	0	0.026	0.024	29.632	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	149	GLY	0	0.006	-0.010	26.581	-0.008	-0.008	0.000	0.000	0.000	0.000
152	C	150	GLU	-1	-0.784	-0.901	25.759	-0.146	-0.146	0.000	0.000	0.000	0.000
153	C	151	GLN	0	-0.067	-0.035	27.337	0.000	0.000	0.000	0.000	0.000	0.000
154	C	152	LEU	0	-0.114	-0.069	26.389	-0.006	-0.006	0.000	0.000	0.000	0.000
155	C	153	GLU	-1	-0.913	-0.943	21.616	-0.248	-0.248	0.000	0.000	0.000	0.000
156	C	154	ILE	0	0.001	0.002	17.151	-0.023	-0.023	0.000	0.000	0.000	0.000
157	C	155	LYS	1	0.886	0.938	20.310	0.264	0.264	0.000	0.000	0.000	0.000
158	C	156	GLU	-1	-0.887	-0.953	14.105	-0.724	-0.724	0.000	0.000	0.000	0.000
159	C	157	ILE	0	-0.031	0.003	18.813	-0.014	-0.014	0.000	0.000	0.000	0.000

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