FMO DATABASE

FMODB ID: KR6Z3

Calculation Name: 1SFE-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SFE

Chain ID: A

ChEMBL ID:

UniProt ID: P06134

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	167
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1605834.173124
FMO2-HF: Nuclear repulsion	1541826.750936
FMO2-HF: Total energy	-64007.422187
FMO2-MP2: Total energy	-64191.494959

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:11:ACE )

Summations of interaction energy for fragment #1(A:11: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.
2.122	3.416	0	-0.594	-0.7	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.002

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].	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	13	ALA	0	0.013	0.027	3.573	0.247	1.541	-0.594	-0.700	-0.001
4	A	14	VAL	0	-0.020	-0.022	5.689	-0.082	-0.082	0.000	0.000	0.000
5	A	15	ARG	1	0.906	0.964	8.399	0.243	0.243	0.000	0.000	0.000
6	A	16	TYR	0	0.023	0.004	12.056	-0.025	-0.025	0.000	0.000	0.000
7	A	17	ALA	0	0.002	-0.005	15.621	0.032	0.032	0.000	0.000	0.000
8	A	18	LEU	0	-0.022	-0.004	19.213	-0.013	-0.013	0.000	0.000	0.000
9	A	19	ALA	0	-0.024	-0.011	22.584	0.012	0.012	0.000	0.000	0.000
10	A	20	ASP	-1	-0.840	-0.906	25.384	-0.068	-0.068	0.000	0.000	0.000
11	A	21	CYS	0	-0.068	-0.031	27.742	-0.002	-0.002	0.000	0.000	0.000
12	A	22	GLU	-1	-0.829	-0.931	29.790	-0.053	-0.053	0.000	0.000	0.000
13	A	23	LEU	0	-0.109	-0.065	29.622	0.001	0.001	0.000	0.000	0.000
14	A	24	GLY	0	-0.008	-0.003	31.054	-0.003	-0.003	0.000	0.000	0.000
15	A	25	ARG	1	0.867	0.933	26.006	0.077	0.077	0.000	0.000	0.000
16	A	26	CYS	0	-0.034	-0.014	23.945	-0.008	-0.008	0.000	0.000	0.000
17	A	27	LEU	0	0.027	0.017	17.153	0.004	0.004	0.000	0.000	0.000
18	A	28	VAL	0	-0.007	0.000	17.327	-0.013	-0.013	0.000	0.000	0.000
19	A	29	ALA	0	0.048	0.001	13.575	0.006	0.006	0.000	0.000	0.000
20	A	30	GLU	-1	-0.838	-0.893	11.582	-0.125	-0.125	0.000	0.000	0.000
21	A	31	SER	0	-0.002	-0.024	7.199	-0.026	-0.026	0.000	0.000	0.000
22	A	32	GLU	-1	-0.913	-0.974	5.679	0.323	0.323	0.000	0.000	0.000
23	A	33	ARG	1	0.858	0.934	7.527	0.686	0.686	0.000	0.000	0.000
24	A	34	GLY	0	0.044	0.019	9.930	0.082	0.082	0.000	0.000	0.000
25	A	35	ILE	0	0.014	0.011	12.111	-0.069	-0.069	0.000	0.000	0.000
26	A	36	CYS	0	-0.050	-0.003	10.958	0.014	0.014	0.000	0.000	0.000
27	A	37	ALA	0	-0.019	-0.029	13.682	-0.011	-0.011	0.000	0.000	0.000
28	A	38	ILE	0	-0.002	0.002	16.629	0.018	0.018	0.000	0.000	0.000
29	A	39	LEU	0	-0.034	-0.007	18.685	-0.002	-0.002	0.000	0.000	0.000
30	A	40	LEU	0	0.006	-0.017	22.180	0.012	0.012	0.000	0.000	0.000
31	A	41	GLY	0	0.014	-0.005	25.851	-0.005	-0.005	0.000	0.000	0.000
32	A	42	ASP	-1	-0.874	-0.923	27.989	-0.074	-0.074	0.000	0.000	0.000
33	A	43	ASP	-1	-0.835	-0.897	28.866	-0.087	-0.087	0.000	0.000	0.000
34	A	44	ASP	-1	-0.780	-0.895	24.751	-0.097	-0.097	0.000	0.000	0.000
35	A	45	ALA	0	-0.020	-0.001	24.019	-0.013	-0.013	0.000	0.000	0.000
36	A	46	THR	0	-0.021	-0.031	23.854	-0.016	-0.016	0.000	0.000	0.000
37	A	47	LEU	0	0.006	0.017	22.301	-0.018	-0.018	0.000	0.000	0.000
38	A	48	ILE	0	0.004	0.003	18.750	-0.026	-0.026	0.000	0.000	0.000
39	A	49	SER	0	0.028	0.007	18.910	-0.023	-0.023	0.000	0.000	0.000
40	A	50	GLU	-1	-0.924	-0.959	19.644	-0.194	-0.194	0.000	0.000	0.000
41	A	51	LEU	0	-0.038	-0.037	14.348	-0.038	-0.038	0.000	0.000	0.000
42	A	52	GLN	0	0.018	0.013	15.285	-0.046	-0.046	0.000	0.000	0.000
43	A	53	GLN	0	-0.036	-0.025	15.388	-0.031	-0.031	0.000	0.000	0.000
44	A	54	MET	0	-0.127	-0.045	14.625	-0.014	-0.014	0.000	0.000	0.000
45	A	55	PHE	0	-0.088	-0.066	9.992	-0.130	-0.130	0.000	0.000	0.000
46	A	56	PRO	0	0.044	0.032	10.912	0.048	0.048	0.000	0.000	0.000
47	A	57	ALA	0	-0.026	-0.027	9.540	0.071	0.071	0.000	0.000	0.000
48	A	58	ALA	0	-0.058	-0.013	11.017	0.019	0.019	0.000	0.000	0.000
49	A	59	ASP	-1	-0.851	-0.916	11.923	-0.048	-0.048	0.000	0.000	0.000
50	A	60	ASN	0	-0.026	-0.009	13.979	-0.016	-0.016	0.000	0.000	0.000
51	A	61	ALA	0	0.030	-0.005	14.162	0.018	0.018	0.000	0.000	0.000
52	A	62	PRO	0	-0.008	0.006	16.313	0.004	0.004	0.000	0.000	0.000
53	A	63	ALA	0	0.026	0.005	18.974	0.003	0.003	0.000	0.000	0.000
54	A	64	ASP	-1	-0.842	-0.900	13.693	0.029	0.029	0.000	0.000	0.000
55	A	65	LEU	0	0.037	-0.003	17.063	-0.017	-0.017	0.000	0.000	0.000
56	A	66	MET	0	-0.018	-0.008	13.956	-0.005	-0.005	0.000	0.000	0.000
57	A	67	PHE	0	-0.047	-0.021	14.527	-0.015	-0.015	0.000	0.000	0.000
58	A	68	GLN	0	0.010	-0.025	16.396	-0.018	-0.018	0.000	0.000	0.000
59	A	69	GLN	0	-0.008	-0.001	19.899	0.004	0.004	0.000	0.000	0.000
60	A	70	HIS	1	0.876	0.914	15.008	0.070	0.070	0.000	0.000	0.000
61	A	71	VAL	0	0.048	0.033	18.134	-0.009	-0.009	0.000	0.000	0.000
62	A	72	ARG	1	0.897	0.956	20.473	0.028	0.028	0.000	0.000	0.000
63	A	73	GLU	-1	-0.944	-0.972	21.766	-0.051	-0.051	0.000	0.000	0.000
64	A	74	VAL	0	-0.026	-0.025	19.180	-0.002	-0.002	0.000	0.000	0.000
65	A	75	ILE	0	-0.003	-0.010	22.541	0.001	0.001	0.000	0.000	0.000
66	A	76	ALA	0	0.007	0.004	25.390	0.003	0.003	0.000	0.000	0.000
67	A	77	SER	0	-0.019	-0.025	25.131	0.001	0.001	0.000	0.000	0.000
68	A	78	LEU	0	-0.062	-0.020	23.837	0.000	0.000	0.000	0.000	0.000
69	A	79	ASN	0	0.027	0.022	27.581	-0.002	-0.002	0.000	0.000	0.000
70	A	80	GLN	0	0.014	0.051	30.479	0.003	0.003	0.000	0.000	0.000
71	A	81	ARG	1	0.859	0.920	31.725	0.044	0.044	0.000	0.000	0.000
72	A	82	ASP	-1	-0.935	-0.994	32.276	-0.059	-0.059	0.000	0.000	0.000
73	A	83	THR	0	-0.004	0.001	28.682	0.003	0.003	0.000	0.000	0.000
74	A	84	PRO	0	0.017	0.016	27.051	-0.008	-0.008	0.000	0.000	0.000
75	A	85	LEU	0	0.016	0.003	20.108	0.002	0.002	0.000	0.000	0.000
76	A	86	THR	0	-0.009	-0.012	22.284	-0.006	-0.006	0.000	0.000	0.000
77	A	87	LEU	0	-0.047	-0.007	17.900	-0.002	-0.002	0.000	0.000	0.000
78	A	88	PRO	0	0.037	0.023	14.764	-0.008	-0.008	0.000	0.000	0.000
79	A	89	LEU	0	-0.026	-0.013	15.846	-0.022	-0.022	0.000	0.000	0.000
80	A	90	ASP	-1	-0.845	-0.892	10.003	-0.728	-0.728	0.000	0.000	0.000
81	A	91	ILE	0	-0.007	-0.003	13.342	-0.028	-0.028	0.000	0.000	0.000
82	A	92	ARG	1	0.947	0.979	6.963	1.160	1.160	0.000	0.000	0.000
83	A	93	GLY	0	0.018	-0.017	14.645	0.023	0.023	0.000	0.000	0.000
84	A	94	THR	0	0.030	0.017	17.254	0.006	0.006	0.000	0.000	0.000
85	A	95	ALA	0	0.068	0.031	19.665	0.006	0.006	0.000	0.000	0.000
86	A	96	PHE	0	-0.006	-0.001	21.781	0.009	0.009	0.000	0.000	0.000
87	A	97	GLN	0	0.065	0.031	20.146	-0.010	-0.010	0.000	0.000	0.000
88	A	98	GLN	0	0.007	0.015	16.530	0.025	0.025	0.000	0.000	0.000
89	A	99	GLN	0	-0.037	-0.017	21.725	0.015	0.015	0.000	0.000	0.000
90	A	100	VAL	0	-0.026	-0.011	25.276	0.009	0.009	0.000	0.000	0.000
91	A	101	TRP	0	-0.013	-0.034	18.625	-0.003	-0.003	0.000	0.000	0.000
92	A	102	GLN	0	0.012	0.009	23.919	-0.001	-0.001	0.000	0.000	0.000
93	A	103	ALA	0	0.030	0.005	25.264	0.008	0.008	0.000	0.000	0.000
94	A	104	LEU	0	0.005	-0.004	26.141	0.006	0.006	0.000	0.000	0.000
95	A	105	ARG	1	0.919	0.955	21.216	0.128	0.128	0.000	0.000	0.000
96	A	106	THR	0	-0.096	-0.032	27.744	0.006	0.006	0.000	0.000	0.000
97	A	107	ILE	0	-0.044	-0.005	30.987	0.005	0.005	0.000	0.000	0.000
98	A	108	PRO	0	0.067	0.032	32.568	-0.003	-0.003	0.000	0.000	0.000
99	A	109	CYS	0	-0.019	-0.006	33.651	-0.001	-0.001	0.000	0.000	0.000
100	A	110	GLY	0	0.022	0.012	35.045	0.004	0.004	0.000	0.000	0.000
101	A	111	GLU	-1	-0.962	-0.954	36.946	-0.046	-0.046	0.000	0.000	0.000
102	A	112	THR	0	-0.053	-0.045	36.410	-0.004	-0.004	0.000	0.000	0.000
103	A	113	VAL	0	0.021	0.019	34.797	0.003	0.003	0.000	0.000	0.000
104	A	114	SER	0	0.008	0.004	36.499	-0.004	-0.004	0.000	0.000	0.000
105	A	115	TYR	0	0.066	0.013	32.120	0.001	0.001	0.000	0.000	0.000
106	A	116	GLN	0	-0.034	-0.029	35.582	-0.001	-0.001	0.000	0.000	0.000
107	A	117	GLN	0	0.044	0.028	37.903	-0.002	-0.002	0.000	0.000	0.000
108	A	118	LEU	0	0.072	0.046	30.432	0.000	0.000	0.000	0.000	0.000
109	A	119	ALA	0	-0.030	-0.026	33.583	-0.003	-0.003	0.000	0.000	0.000
110	A	120	ASN	0	-0.032	-0.040	34.684	0.000	0.000	0.000	0.000	0.000
111	A	121	ALA	0	0.022	0.018	34.594	0.001	0.001	0.000	0.000	0.000
112	A	122	ILE	0	-0.028	-0.002	29.709	0.000	0.000	0.000	0.000	0.000
113	A	123	GLY	0	0.036	0.030	32.407	-0.001	-0.001	0.000	0.000	0.000
114	A	124	LYS	1	0.862	0.902	29.817	0.087	0.087	0.000	0.000	0.000
115	A	125	PRO	0	0.083	0.051	35.052	-0.003	-0.003	0.000	0.000	0.000
116	A	126	LYS	1	0.976	1.008	34.499	0.066	0.066	0.000	0.000	0.000
117	A	127	ALA	0	-0.033	-0.011	32.259	-0.001	-0.001	0.000	0.000	0.000
118	A	128	VAL	0	0.084	0.045	33.027	-0.007	-0.007	0.000	0.000	0.000
119	A	129	ARG	1	0.978	0.990	32.890	0.080	0.080	0.000	0.000	0.000
120	A	130	ALA	0	0.047	0.010	29.026	-0.005	-0.005	0.000	0.000	0.000
121	A	131	VAL	0	0.043	0.020	28.795	-0.010	-0.010	0.000	0.000	0.000
122	A	132	ALA	0	-0.018	-0.008	29.420	-0.006	-0.006	0.000	0.000	0.000
123	A	133	SER	0	-0.024	-0.012	27.498	-0.003	-0.003	0.000	0.000	0.000
124	A	134	ALA	0	-0.033	-0.008	25.158	-0.012	-0.012	0.000	0.000	0.000
125	A	135	CYS	0	-0.038	-0.022	25.007	-0.010	-0.010	0.000	0.000	0.000
126	A	136	ALA	0	-0.001	0.002	26.372	-0.005	-0.005	0.000	0.000	0.000
127	A	137	ALA	0	0.010	0.017	22.080	-0.005	-0.005	0.000	0.000	0.000
128	A	138	ASN	0	-0.005	-0.029	21.282	-0.040	-0.040	0.000	0.000	0.000
129	A	139	LYS	1	0.930	0.967	15.567	0.376	0.376	0.000	0.000	0.000
130	A	140	LEU	0	0.011	0.014	16.822	-0.009	-0.009	0.000	0.000	0.000
131	A	141	ALA	0	0.054	0.032	20.597	0.018	0.018	0.000	0.000	0.000
132	A	142	ILE	0	-0.001	0.012	23.971	0.003	0.003	0.000	0.000	0.000
133	A	143	VAL	0	0.029	0.001	21.129	0.007	0.007	0.000	0.000	0.000
134	A	144	ILE	0	-0.022	0.012	20.395	0.005	0.005	0.000	0.000	0.000
135	A	145	PRO	0	0.022	0.005	24.490	-0.004	-0.004	0.000	0.000	0.000
136	A	146	CYS	0	-0.077	-0.010	26.612	0.007	0.007	0.000	0.000	0.000
137	A	147	HIS	0	-0.048	-0.032	28.615	-0.002	-0.002	0.000	0.000	0.000
138	A	148	ARG	1	0.854	0.905	31.100	0.080	0.080	0.000	0.000	0.000
139	A	149	VAL	0	-0.014	0.015	31.297	0.004	0.004	0.000	0.000	0.000
140	A	150	VAL	0	0.006	0.015	33.918	-0.002	-0.002	0.000	0.000	0.000
141	A	151	ARG	1	0.852	0.913	36.762	0.062	0.062	0.000	0.000	0.000
142	A	152	GLY	0	-0.010	-0.040	38.435	0.002	0.002	0.000	0.000	0.000
143	A	153	ASP	-1	-0.803	-0.883	41.737	-0.054	-0.054	0.000	0.000	0.000
144	A	154	GLY	0	0.064	0.044	42.911	0.002	0.002	0.000	0.000	0.000
145	A	155	SER	0	-0.054	-0.012	40.538	-0.002	-0.002	0.000	0.000	0.000
146	A	156	LEU	0	0.029	0.003	37.461	-0.002	-0.002	0.000	0.000	0.000
147	A	157	SER	0	-0.005	-0.008	36.457	-0.005	-0.005	0.000	0.000	0.000
148	A	158	GLY	0	0.008	-0.014	33.007	0.000	0.000	0.000	0.000	0.000
149	A	159	TYR	0	-0.028	-0.022	28.661	-0.009	-0.009	0.000	0.000	0.000
150	A	160	ARG	1	0.905	0.957	20.303	0.209	0.209	0.000	0.000	0.000
151	A	161	TRP	0	0.050	0.034	22.623	0.005	0.005	0.000	0.000	0.000
152	A	162	GLY	0	0.046	0.038	28.863	0.007	0.007	0.000	0.000	0.000
153	A	163	VAL	0	0.009	-0.008	32.571	0.000	0.000	0.000	0.000	0.000
154	A	164	SER	0	0.027	0.014	35.623	0.003	0.003	0.000	0.000	0.000
155	A	165	ARG	1	0.905	0.934	29.718	0.091	0.091	0.000	0.000	0.000
156	A	166	LYS	1	0.839	0.925	33.100	0.083	0.083	0.000	0.000	0.000
157	A	167	ALA	0	-0.008	-0.017	33.908	0.003	0.003	0.000	0.000	0.000
158	A	168	GLN	0	-0.055	-0.024	34.849	0.002	0.002	0.000	0.000	0.000
159	A	169	LEU	0	-0.030	-0.015	29.964	0.002	0.002	0.000	0.000	0.000
160	A	170	LEU	0	-0.001	-0.017	34.430	0.003	0.003	0.000	0.000	0.000
161	A	171	ARG	1	0.956	0.988	36.982	0.054	0.054	0.000	0.000	0.000
162	A	172	ARG	1	0.912	0.970	30.291	0.071	0.071	0.000	0.000	0.000
163	A	173	GLU	-1	-0.764	-0.872	32.789	-0.070	-0.070	0.000	0.000	0.000
164	A	174	ALA	0	-0.039	0.006	37.483	0.002	0.002	0.000	0.000	0.000
165	A	175	GLU	-1	-0.921	-0.957	40.835	-0.036	-0.036	0.000	0.000	0.000
166	A	176	ASN	0	-0.061	-0.034	42.765	0.002	0.002	0.000	0.000	0.000
167	A	177	NME	0	-0.006	0.008	46.305	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )