FMO DATABASE

FMODB ID: 63QZZ

Calculation Name: 1F3U-B-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F3U

Chain ID: B

ChEMBL ID:

UniProt ID: P35269

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:

Apendix: None

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	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1099716.664775
FMO2-HF: Nuclear repulsion	1042507.743944
FMO2-HF: Total energy	-57208.92083
FMO2-MP2: Total energy	-57377.664327

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(B:4:ACE )

Summations of interaction energy for fragment #1(B:4: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.
1.245	2.293	-0.003	-0.501	-0.543	-0.001

Interaction energy analysis for fragmet #1(B:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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	B	6	PRO	0	-0.035	0.007	3.825	0.722	1.782	-0.003	-0.495	-0.562	-0.001
4	B	7	SER	0	0.019	-0.002	5.695	0.251	0.251	0.000	0.000	0.000	0.000
5	B	8	SER	0	-0.029	-0.012	8.207	0.217	0.217	0.000	0.000	0.000	0.000
6	B	9	GLN	0	0.008	-0.001	4.121	-0.415	-0.427	0.000	-0.006	0.019	0.000
7	B	10	ASN	0	-0.031	-0.008	9.235	0.098	0.098	0.000	0.000	0.000	0.000
8	B	11	VAL	0	0.039	0.015	8.548	-0.033	-0.033	0.000	0.000	0.000	0.000
9	B	12	THR	0	-0.023	-0.004	11.697	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	13	GLU	-1	-0.940	-0.966	11.185	0.434	0.434	0.000	0.000	0.000	0.000
11	B	14	TYR	0	-0.003	-0.012	15.185	-0.022	-0.022	0.000	0.000	0.000	0.000
12	B	15	VAL	0	0.029	0.027	18.303	0.009	0.009	0.000	0.000	0.000	0.000
13	B	16	VAL	0	0.003	0.003	19.425	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	17	ARG	1	0.771	0.868	22.077	-0.072	-0.072	0.000	0.000	0.000	0.000
15	B	18	VAL	0	0.019	0.000	25.138	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	19	PRO	0	-0.045	-0.015	27.751	0.000	0.000	0.000	0.000	0.000	0.000
17	B	20	LYS	1	0.998	0.997	30.703	-0.062	-0.062	0.000	0.000	0.000	0.000
18	B	21	ASN	0	-0.032	-0.012	33.854	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	22	THR	0	0.050	0.014	35.209	0.001	0.001	0.000	0.000	0.000	0.000
20	B	23	THR	0	-0.004	0.007	37.292	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	24	LYS	1	0.953	0.979	37.465	-0.025	-0.025	0.000	0.000	0.000	0.000
22	B	25	LYS	1	0.965	0.989	37.546	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	26	TYR	0	0.049	0.034	33.327	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	27	ASN	0	0.016	-0.008	35.610	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	28	ILE	0	0.045	0.039	31.551	0.000	0.000	0.000	0.000	0.000	0.000
26	B	29	MET	0	-0.026	-0.007	35.690	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	30	ALA	0	0.006	0.003	35.960	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	31	PHE	0	0.043	0.012	37.355	0.001	0.001	0.000	0.000	0.000	0.000
29	B	32	ASN	0	0.031	0.024	37.639	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	33	ALA	0	0.094	0.037	36.490	0.001	0.001	0.000	0.000	0.000	0.000
31	B	34	ALA	0	0.010	0.004	38.502	0.001	0.001	0.000	0.000	0.000	0.000
32	B	35	ASP	-1	-0.920	-0.969	41.999	-0.015	-0.015	0.000	0.000	0.000	0.000
33	B	36	LYS	1	0.912	0.944	40.878	0.023	0.023	0.000	0.000	0.000	0.000
34	B	37	VAL	0	-0.009	0.006	40.418	0.001	0.001	0.000	0.000	0.000	0.000
35	B	38	ASN	0	0.068	0.030	39.968	0.001	0.001	0.000	0.000	0.000	0.000
36	B	39	PHE	0	0.039	0.007	36.859	0.001	0.001	0.000	0.000	0.000	0.000
37	B	40	ALA	0	0.045	0.045	41.314	0.001	0.001	0.000	0.000	0.000	0.000
38	B	41	THR	0	-0.047	-0.032	42.724	0.001	0.001	0.000	0.000	0.000	0.000
39	B	42	TRP	0	-0.079	-0.030	42.846	0.001	0.001	0.000	0.000	0.000	0.000
40	B	43	ASN	0	0.070	0.034	45.978	0.001	0.001	0.000	0.000	0.000	0.000
41	B	44	GLN	0	-0.015	-0.010	48.665	0.001	0.001	0.000	0.000	0.000	0.000
42	B	45	ALA	0	-0.002	-0.012	46.508	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	46	ARG	1	0.835	0.937	48.633	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	47	LEU	0	0.037	0.007	43.863	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	48	GLU	-1	-0.791	-0.888	48.190	0.003	0.003	0.000	0.000	0.000	0.000
46	B	49	ARG	1	0.910	0.967	45.157	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	50	ASP	-1	-0.839	-0.910	50.896	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	51	LEU	0	0.013	-0.015	53.334	0.000	0.000	0.000	0.000	0.000	0.000
49	B	52	SER	0	-0.021	-0.031	56.049	0.000	0.000	0.000	0.000	0.000	0.000
50	B	53	ASN	0	0.015	-0.007	54.386	0.000	0.000	0.000	0.000	0.000	0.000
51	B	54	LYS	1	0.842	0.955	58.112	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	55	LYS	1	0.944	0.959	59.513	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	56	ILE	0	0.006	0.024	59.425	0.000	0.000	0.000	0.000	0.000	0.000
54	B	57	TYR	0	0.022	0.015	62.035	0.000	0.000	0.000	0.000	0.000	0.000
55	B	58	GLN	0	-0.019	-0.014	58.659	0.000	0.000	0.000	0.000	0.000	0.000
56	B	59	GLU	-1	-0.931	-0.968	63.234	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	60	GLU	-1	-0.948	-0.975	61.763	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	61	GLU	-1	-0.906	-0.961	64.466	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	62	MET	0	-0.035	-0.020	65.751	0.000	0.000	0.000	0.000	0.000	0.000
60	B	63	NME	0	-0.008	0.001	66.771	0.000	0.000	0.000	0.000	0.000	0.000
61	B	72	ACE	0	0.060	0.022	80.770	0.000	0.000	0.000	0.000	0.000	0.000
62	B	73	ARG	1	0.902	0.939	72.328	0.003	0.003	0.000	0.000	0.000	0.000
63	B	74	LYS	1	0.962	1.002	77.628	0.003	0.003	0.000	0.000	0.000	0.000
64	B	75	LEU	0	0.074	0.044	76.971	0.000	0.000	0.000	0.000	0.000	0.000
65	B	76	ARG	1	1.022	0.991	67.069	0.005	0.005	0.000	0.000	0.000	0.000
66	B	77	GLU	-1	-0.956	-0.972	73.394	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	78	GLU	-1	-0.872	-0.942	75.221	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	79	ALA	0	-0.114	-0.056	74.218	0.000	0.000	0.000	0.000	0.000	0.000
69	B	80	ARG	1	0.949	0.973	71.318	0.006	0.006	0.000	0.000	0.000	0.000
70	B	81	ARG	1	0.961	0.990	72.118	0.004	0.004	0.000	0.000	0.000	0.000
71	B	82	LYS	1	0.946	0.981	66.621	0.006	0.006	0.000	0.000	0.000	0.000
72	B	83	LYS	1	0.888	0.939	71.204	0.003	0.003	0.000	0.000	0.000	0.000
73	B	84	TYR	0	0.053	0.022	65.943	0.000	0.000	0.000	0.000	0.000	0.000
74	B	85	GLY	0	0.043	0.032	68.370	0.000	0.000	0.000	0.000	0.000	0.000
75	B	86	ILE	0	-0.004	-0.001	66.561	0.000	0.000	0.000	0.000	0.000	0.000
76	B	87	VAL	0	0.025	0.011	61.913	0.000	0.000	0.000	0.000	0.000	0.000
77	B	88	LEU	0	-0.056	-0.017	62.397	0.000	0.000	0.000	0.000	0.000	0.000
78	B	89	LYS	1	0.911	0.947	57.410	0.002	0.002	0.000	0.000	0.000	0.000
79	B	90	GLU	-1	-0.827	-0.903	55.461	0.001	0.001	0.000	0.000	0.000	0.000
80	B	91	PHE	0	-0.020	-0.025	54.825	0.000	0.000	0.000	0.000	0.000	0.000
81	B	92	ARG	1	1.018	1.008	46.499	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	93	PRO	0	-0.021	-0.027	51.000	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	94	GLU	-1	-0.914	-0.969	46.295	0.007	0.007	0.000	0.000	0.000	0.000
84	B	95	ASP	-1	-0.907	-0.955	46.102	0.000	0.000	0.000	0.000	0.000	0.000
85	B	96	GLN	0	-0.046	0.019	48.014	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	97	PRO	0	0.004	0.000	47.660	0.000	0.000	0.000	0.000	0.000	0.000
87	B	98	TRP	0	0.000	0.006	43.777	0.001	0.001	0.000	0.000	0.000	0.000
88	B	99	LEU	0	-0.002	0.000	47.850	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	100	LEU	0	-0.013	-0.002	44.029	0.001	0.001	0.000	0.000	0.000	0.000
90	B	101	ARG	1	0.836	0.900	48.130	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	102	VAL	0	0.027	0.011	46.415	0.001	0.001	0.000	0.000	0.000	0.000
92	B	103	ASN	0	0.007	-0.004	48.910	0.000	0.000	0.000	0.000	0.000	0.000
93	B	104	GLY	0	0.072	0.041	51.859	0.000	0.000	0.000	0.000	0.000	0.000
94	B	105	LYS	1	0.919	0.933	54.870	0.000	0.000	0.000	0.000	0.000	0.000
95	B	106	SER	0	0.041	0.030	57.085	0.000	0.000	0.000	0.000	0.000	0.000
96	B	107	GLY	0	0.057	0.057	52.704	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	108	ARG	1	0.875	0.932	45.163	0.012	0.012	0.000	0.000	0.000	0.000
98	B	109	LYS	1	0.899	0.946	50.339	0.005	0.005	0.000	0.000	0.000	0.000
99	B	110	PHE	0	0.007	0.003	45.042	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	111	LYS	1	0.945	0.991	47.839	0.006	0.006	0.000	0.000	0.000	0.000
101	B	112	GLY	0	-0.020	-0.014	44.571	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	113	ILE	0	0.018	-0.006	44.241	0.001	0.001	0.000	0.000	0.000	0.000
103	B	114	LYS	1	0.866	0.940	41.063	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	115	LYS	1	0.941	0.975	34.242	0.010	0.010	0.000	0.000	0.000	0.000
105	B	116	GLY	0	0.033	-0.002	39.307	0.002	0.002	0.000	0.000	0.000	0.000
106	B	117	GLY	0	-0.025	0.017	37.019	0.000	0.000	0.000	0.000	0.000	0.000
107	B	118	VAL	0	-0.086	-0.081	35.639	0.000	0.000	0.000	0.000	0.000	0.000
108	B	119	THR	0	-0.017	-0.008	32.306	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	120	GLU	-1	-0.811	-0.881	30.099	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	121	ASN	0	-0.026	-0.011	27.878	0.006	0.006	0.000	0.000	0.000	0.000
111	B	122	THR	0	-0.037	-0.006	25.241	0.002	0.002	0.000	0.000	0.000	0.000
112	B	123	SER	0	0.008	-0.004	27.377	0.000	0.000	0.000	0.000	0.000	0.000
113	B	124	TYR	0	0.030	0.008	27.168	0.001	0.001	0.000	0.000	0.000	0.000
114	B	125	TYR	0	0.025	0.008	25.771	0.005	0.005	0.000	0.000	0.000	0.000
115	B	126	ILE	0	-0.054	-0.022	26.754	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	127	PHE	0	0.024	0.013	20.960	0.003	0.003	0.000	0.000	0.000	0.000
117	B	128	THR	0	-0.033	-0.022	25.587	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	129	GLN	0	0.009	0.003	23.966	0.011	0.011	0.000	0.000	0.000	0.000
119	B	130	CYS	0	-0.038	-0.002	26.565	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	131	PRO	0	0.018	-0.010	27.902	0.002	0.002	0.000	0.000	0.000	0.000
121	B	132	ASP	-1	-0.797	-0.891	27.293	0.080	0.080	0.000	0.000	0.000	0.000
122	B	133	GLY	0	0.023	0.026	24.489	0.007	0.007	0.000	0.000	0.000	0.000
123	B	134	ALA	0	-0.042	-0.002	22.897	0.005	0.005	0.000	0.000	0.000	0.000
124	B	135	PHE	0	0.007	-0.013	20.694	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	136	GLU	-1	-0.862	-0.937	24.074	0.061	0.061	0.000	0.000	0.000	0.000
126	B	137	ALA	0	-0.009	-0.002	24.738	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	138	PHE	0	0.002	-0.012	26.831	0.001	0.001	0.000	0.000	0.000	0.000
128	B	139	PRO	0	0.007	0.020	29.834	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	140	VAL	0	-0.025	-0.019	30.587	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	141	HIS	0	-0.059	-0.021	33.062	0.000	0.000	0.000	0.000	0.000	0.000
131	B	142	ASN	0	-0.012	-0.026	36.732	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	143	TRP	0	0.070	0.031	30.872	0.001	0.001	0.000	0.000	0.000	0.000
133	B	144	TYR	0	-0.013	-0.011	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	145	ASN	0	0.008	0.012	38.670	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	146	PHE	0	0.015	-0.007	40.714	0.001	0.001	0.000	0.000	0.000	0.000
136	B	147	THR	0	0.022	0.021	42.698	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	148	PRO	0	-0.007	-0.002	45.348	0.001	0.001	0.000	0.000	0.000	0.000
138	B	149	LEU	0	0.037	0.006	48.588	0.000	0.000	0.000	0.000	0.000	0.000
139	B	150	ALA	0	0.011	0.002	51.573	0.000	0.000	0.000	0.000	0.000	0.000
140	B	151	ARG	1	0.915	0.965	47.257	0.016	0.016	0.000	0.000	0.000	0.000
141	B	152	HIS	0	-0.067	-0.031	47.739	0.000	0.000	0.000	0.000	0.000	0.000
142	B	153	ARG	1	0.988	0.996	52.633	0.012	0.012	0.000	0.000	0.000	0.000
143	B	154	NME	0	0.020	0.015	55.659	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:ACE )