FMO DATABASE

FMODB ID: Z2Q7N

Calculation Name: 1F15-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F15

Chain ID: A

ChEMBL ID:

UniProt ID: P69466

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	158
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1479973.788219
FMO2-HF: Nuclear repulsion	1419064.839944
FMO2-HF: Total energy	-60908.948275
FMO2-MP2: Total energy	-61088.393457

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:61:ACE )

Summations of interaction energy for fragment #1(A:61: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.
2.203	3.149	0.14	-0.422	-0.665	0.001

Interaction energy analysis for fragmet #1(A:61:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.010

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	63	ARG	1	0.957	0.992	3.666	4.336	5.026	0.000	-0.282	-0.409	0.001
4	A	64	CYS	0	-0.015	-0.020	6.463	0.095	0.095	0.000	0.000	0.000	0.000
5	A	65	ARG	1	0.861	0.949	8.478	0.184	0.184	0.000	0.000	0.000	0.000
6	A	66	PRO	0	0.047	0.024	12.184	0.048	0.048	0.000	0.000	0.000	0.000
7	A	67	GLY	0	-0.001	-0.006	14.508	0.018	0.018	0.000	0.000	0.000	0.000
8	A	68	TYR	0	-0.031	0.011	12.868	0.030	0.030	0.000	0.000	0.000	0.000
9	A	69	THR	0	-0.024	-0.026	10.814	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	70	PHE	0	-0.007	-0.010	6.584	0.002	0.002	0.000	0.000	0.000	0.000
11	A	71	THR	0	0.049	0.005	10.693	0.006	0.006	0.000	0.000	0.000	0.000
12	A	72	SER	0	-0.067	-0.053	10.721	0.018	0.018	0.000	0.000	0.000	0.000
13	A	73	ILE	0	-0.004	0.022	13.298	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	74	THR	0	0.011	-0.003	15.238	0.031	0.031	0.000	0.000	0.000	0.000
15	A	75	LEU	0	-0.070	-0.039	16.939	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	76	LYS	1	0.947	0.980	19.053	-0.168	-0.168	0.000	0.000	0.000	0.000
17	A	77	PRO	0	-0.044	-0.013	20.819	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	78	PRO	0	0.005	0.015	23.749	0.002	0.002	0.000	0.000	0.000	0.000
19	A	79	LYS	1	0.956	0.989	26.986	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	80	ILE	0	-0.088	-0.049	25.609	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	81	ASP	-1	-0.871	-0.937	29.657	0.064	0.064	0.000	0.000	0.000	0.000
22	A	82	ARG	1	1.023	0.998	31.294	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	83	GLY	0	-0.063	-0.020	30.848	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	84	SER	0	-0.003	0.026	30.916	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	85	TYR	0	-0.017	-0.033	27.483	0.003	0.003	0.000	0.000	0.000	0.000
26	A	86	TYR	0	0.029	0.015	23.826	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	87	GLY	0	0.048	0.016	24.789	0.003	0.003	0.000	0.000	0.000	0.000
28	A	88	LYS	1	0.934	0.961	21.975	-0.143	-0.143	0.000	0.000	0.000	0.000
29	A	89	ARG	1	0.958	1.008	23.149	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	90	LEU	0	-0.040	-0.010	17.392	0.013	0.013	0.000	0.000	0.000	0.000
31	A	91	LEU	0	-0.010	-0.023	21.092	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	92	LEU	0	-0.022	0.001	16.914	0.014	0.014	0.000	0.000	0.000	0.000
33	A	93	PRO	0	0.062	0.019	19.173	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	94	ASP	-1	-0.830	-0.906	22.301	0.084	0.084	0.000	0.000	0.000	0.000
35	A	95	SER	0	0.045	0.014	22.112	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	96	VAL	0	-0.017	-0.043	18.622	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	97	THR	0	-0.137	-0.074	21.658	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	98	GLU	-1	-0.853	-0.922	24.029	0.046	0.046	0.000	0.000	0.000	0.000
39	A	99	TYR	0	-0.069	-0.036	23.570	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	100	ASP	-1	-0.884	-0.969	24.478	0.026	0.026	0.000	0.000	0.000	0.000
41	A	101	LYS	1	0.963	0.985	24.531	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	102	LYS	1	0.868	0.959	20.533	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	103	LEU	0	0.013	0.004	19.649	0.006	0.006	0.000	0.000	0.000	0.000
44	A	104	VAL	0	0.026	0.010	15.918	0.006	0.006	0.000	0.000	0.000	0.000
45	A	105	SER	0	-0.067	-0.036	13.435	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	106	ARG	1	0.817	0.936	6.401	0.487	0.487	0.000	0.000	0.000	0.000
47	A	107	LEU	0	-0.028	-0.025	11.269	0.043	0.043	0.000	0.000	0.000	0.000
48	A	108	GLN	0	-0.068	-0.019	5.277	-0.228	-0.228	0.000	0.000	0.000	0.000
49	A	109	ILE	0	0.029	0.015	10.616	0.036	0.036	0.000	0.000	0.000	0.000
50	A	110	ARG	1	0.846	0.888	6.777	-0.941	-0.941	0.000	0.000	0.000	0.000
51	A	111	VAL	0	-0.016	0.003	11.002	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	112	ASN	0	-0.032	-0.010	12.354	0.077	0.077	0.000	0.000	0.000	0.000
53	A	113	PRO	0	0.009	0.013	14.934	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	114	LEU	0	-0.028	-0.012	18.330	0.021	0.021	0.000	0.000	0.000	0.000
55	A	115	PRO	0	0.005	-0.004	20.775	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	116	LYS	1	0.960	0.961	23.290	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	117	PHE	0	-0.081	-0.037	21.144	0.001	0.001	0.000	0.000	0.000	0.000
58	A	118	ASP	-1	-0.960	-0.978	23.635	0.086	0.086	0.000	0.000	0.000	0.000
59	A	119	SER	0	0.070	0.015	24.297	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	120	THR	0	-0.065	-0.041	23.250	0.006	0.006	0.000	0.000	0.000	0.000
61	A	121	VAL	0	-0.008	0.007	20.203	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	122	TRP	0	-0.018	0.000	20.950	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	123	VAL	0	0.008	-0.013	17.285	0.005	0.005	0.000	0.000	0.000	0.000
64	A	124	THR	0	0.012	-0.005	18.001	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	125	VAL	0	0.008	0.009	16.332	0.012	0.012	0.000	0.000	0.000	0.000
66	A	126	ARG	1	0.812	0.903	18.991	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	127	LYS	1	0.942	0.984	22.106	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	128	VAL	0	-0.023	0.006	24.414	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	129	PRO	0	-0.065	-0.028	27.221	0.000	0.000	0.000	0.000	0.000	0.000
70	A	130	ALA	0	0.088	0.050	30.340	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	131	SER	0	-0.030	-0.042	31.985	0.000	0.000	0.000	0.000	0.000	0.000
72	A	132	SER	0	-0.046	-0.022	31.345	0.003	0.003	0.000	0.000	0.000	0.000
73	A	133	ASP	-1	-0.817	-0.909	31.104	0.040	0.040	0.000	0.000	0.000	0.000
74	A	134	LEU	0	-0.051	-0.032	32.141	0.002	0.002	0.000	0.000	0.000	0.000
75	A	135	SER	0	-0.003	-0.013	28.371	0.002	0.002	0.000	0.000	0.000	0.000
76	A	136	VAL	0	0.087	0.055	30.430	0.004	0.004	0.000	0.000	0.000	0.000
77	A	137	ALA	0	0.100	0.051	31.440	0.002	0.002	0.000	0.000	0.000	0.000
78	A	138	ALA	0	-0.068	-0.025	32.372	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	139	ILE	0	-0.023	-0.059	27.286	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	140	SER	0	0.019	0.022	28.236	0.001	0.001	0.000	0.000	0.000	0.000
81	A	141	ALA	0	0.053	0.026	29.970	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	142	MET	0	-0.032	-0.021	26.608	0.000	0.000	0.000	0.000	0.000	0.000
83	A	143	PHE	0	0.012	0.013	22.502	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	144	ALA	0	-0.046	-0.029	26.702	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	145	ASP	-1	-0.780	-0.886	27.804	0.023	0.023	0.000	0.000	0.000	0.000
86	A	146	GLY	0	-0.023	0.000	25.518	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	147	ALA	0	-0.028	0.000	25.447	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	148	SER	0	-0.066	-0.013	20.480	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	149	PRO	0	-0.014	-0.016	17.232	0.002	0.002	0.000	0.000	0.000	0.000
90	A	150	VAL	0	0.009	-0.004	18.370	0.015	0.015	0.000	0.000	0.000	0.000
91	A	151	LEU	0	-0.036	-0.002	13.202	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	152	VAL	0	-0.008	-0.018	16.503	0.004	0.004	0.000	0.000	0.000	0.000
93	A	153	TYR	0	-0.075	-0.044	15.078	0.014	0.014	0.000	0.000	0.000	0.000
94	A	154	GLN	0	0.052	0.021	18.632	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	155	TYR	0	0.017	-0.006	18.825	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	156	ALA	0	-0.010	0.006	17.238	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	157	ALA	0	0.028	0.034	17.965	0.010	0.010	0.000	0.000	0.000	0.000
98	A	158	SER	0	-0.031	-0.053	14.130	0.025	0.025	0.000	0.000	0.000	0.000
99	A	159	GLY	0	-0.015	-0.008	13.114	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	160	VAL	0	0.033	0.031	14.043	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	161	GLN	0	0.192	0.147	15.613	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	162	ALA	0	-0.014	-0.009	12.601	0.036	0.036	0.000	0.000	0.000	0.000
103	A	163	ASN	0	-0.235	-0.129	11.699	0.004	0.004	0.000	0.000	0.000	0.000
104	A	164	ASN	0	0.097	0.038	10.007	0.015	0.015	0.000	0.000	0.000	0.000
105	A	165	LYS	1	0.957	0.988	3.001	-2.451	-2.195	0.140	-0.140	-0.256	0.000
106	A	166	LEU	0	0.030	0.006	9.593	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	167	LEU	0	-0.096	-0.049	8.607	0.010	0.010	0.000	0.000	0.000	0.000
108	A	168	TYR	0	0.118	0.050	12.378	0.009	0.009	0.000	0.000	0.000	0.000
109	A	169	ASP	-1	-0.831	-0.947	13.336	-0.159	-0.159	0.000	0.000	0.000	0.000
110	A	170	LEU	0	0.032	0.021	15.130	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	171	SER	0	0.019	0.025	15.920	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	172	ALA	0	-0.079	-0.042	17.742	0.007	0.007	0.000	0.000	0.000	0.000
113	A	173	MET	0	-0.051	-0.006	20.561	0.005	0.005	0.000	0.000	0.000	0.000
114	A	174	ARG	1	0.893	0.937	21.650	0.044	0.044	0.000	0.000	0.000	0.000
115	A	175	ALA	0	0.061	0.058	20.175	0.006	0.006	0.000	0.000	0.000	0.000
116	A	176	ASP	-1	-0.846	-0.948	20.908	0.012	0.012	0.000	0.000	0.000	0.000
117	A	177	ILE	0	-0.057	-0.042	18.195	0.010	0.010	0.000	0.000	0.000	0.000
118	A	178	GLY	0	0.039	0.032	21.345	0.010	0.010	0.000	0.000	0.000	0.000
119	A	179	ASP	-1	-0.874	-0.959	23.163	0.024	0.024	0.000	0.000	0.000	0.000
120	A	180	MET	0	0.012	0.043	17.082	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	181	ARG	1	0.954	0.972	21.299	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	182	LYS	1	0.884	0.945	24.090	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	183	TYR	0	-0.065	-0.035	20.747	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	184	ALA	0	-0.026	-0.021	22.430	0.007	0.007	0.000	0.000	0.000	0.000
125	A	185	VAL	0	-0.005	-0.004	18.384	0.000	0.000	0.000	0.000	0.000	0.000
126	A	186	LEU	0	-0.017	-0.001	20.905	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	187	VAL	0	-0.014	-0.009	21.016	0.013	0.013	0.000	0.000	0.000	0.000
128	A	188	TYR	0	0.024	0.013	23.211	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	189	SER	0	-0.021	0.002	24.855	0.007	0.007	0.000	0.000	0.000	0.000
130	A	190	LYS	1	0.938	0.962	26.929	-0.056	-0.056	0.000	0.000	0.000	0.000
131	A	191	ASP	-1	-0.906	-0.987	28.638	0.056	0.056	0.000	0.000	0.000	0.000
132	A	192	ASP	-1	-0.848	-0.939	28.384	0.090	0.090	0.000	0.000	0.000	0.000
133	A	193	ALA	0	-0.106	-0.017	29.455	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	194	LEU	0	0.018	-0.006	23.036	0.004	0.004	0.000	0.000	0.000	0.000
135	A	195	GLU	-1	-0.780	-0.895	27.258	0.083	0.083	0.000	0.000	0.000	0.000
136	A	196	THR	0	-0.048	-0.025	26.666	0.007	0.007	0.000	0.000	0.000	0.000
137	A	197	ASP	-1	-1.009	-1.026	24.225	0.143	0.143	0.000	0.000	0.000	0.000
138	A	198	GLU	-1	-0.668	-0.791	23.701	0.123	0.123	0.000	0.000	0.000	0.000
139	A	199	LEU	0	-0.028	-0.022	18.414	0.017	0.017	0.000	0.000	0.000	0.000
140	A	200	VAL	0	-0.075	-0.030	16.584	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	201	LEU	0	-0.008	-0.009	15.594	0.041	0.041	0.000	0.000	0.000	0.000
142	A	202	HIS	0	0.004	0.013	11.831	0.020	0.020	0.000	0.000	0.000	0.000
143	A	203	VAL	0	0.027	0.014	12.767	0.007	0.007	0.000	0.000	0.000	0.000
144	A	204	ASP	-1	-0.804	-0.880	7.767	0.889	0.889	0.000	0.000	0.000	0.000
145	A	205	ILE	0	0.000	-0.027	10.984	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	206	GLU	-1	-0.745	-0.860	10.204	-0.194	-0.194	0.000	0.000	0.000	0.000
147	A	207	HIS	0	0.054	0.001	12.013	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	208	GLN	0	-0.006	0.010	15.259	0.015	0.015	0.000	0.000	0.000	0.000
149	A	209	ARG	1	0.910	0.965	13.400	0.023	0.023	0.000	0.000	0.000	0.000
150	A	210	ILE	0	0.022	0.039	17.860	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	211	PRO	0	-0.083	-0.023	20.712	0.003	0.003	0.000	0.000	0.000	0.000
152	A	212	THR	0	0.050	0.030	22.083	0.004	0.004	0.000	0.000	0.000	0.000
153	A	213	SER	0	0.033	0.009	24.520	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	214	GLY	0	-0.038	-0.015	28.191	0.001	0.001	0.000	0.000	0.000	0.000
155	A	215	VAL	0	-0.018	-0.016	30.313	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	216	LEU	0	-0.031	-0.013	31.410	0.004	0.004	0.000	0.000	0.000	0.000
157	A	217	PRO	0	-0.030	-0.030	31.663	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	218	VAL	-1	-0.912	-0.930	34.302	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:61:ACE )