FMO DATABASE

FMODB ID: LNNK9

Calculation Name: 1XFS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XFS

Chain ID: A

ChEMBL ID:

UniProt ID: Q82XK1

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1536760.308443
FMO2-HF: Nuclear repulsion	1474267.417687
FMO2-HF: Total energy	-62492.890756
FMO2-MP2: Total energy	-62672.687553

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-8.565	-1.937	6.059	-4.367	-8.319	-0.026

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.025

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	8	ALA	0	-0.021	-0.017	3.579	-0.150	2.062	0.004	-0.848	-1.368	0.002
4	A	9	GLU	-1	-0.846	-0.934	4.453	-0.611	-0.438	-0.001	-0.010	-0.161	0.000
5	A	10	LEU	0	-0.055	-0.004	6.040	0.698	0.698	0.000	0.000	0.000	0.000
6	A	11	ASP	-1	-0.787	-0.904	2.573	-8.389	-5.277	2.741	-2.645	-3.208	-0.030
7	A	12	LEU	0	-0.039	0.002	4.110	-0.225	-0.037	0.002	-0.039	-0.150	0.000
8	A	13	MET	0	-0.019	-0.018	2.626	-0.790	0.482	0.934	-0.374	-1.833	0.001
9	A	14	LEU	0	-0.015	0.004	4.601	-0.212	-0.179	-0.001	-0.010	-0.022	0.000
10	A	15	LYS	1	0.893	0.941	8.255	-0.551	-0.551	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.869	0.919	10.113	-0.374	-0.374	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.795	-0.872	13.820	0.635	0.635	0.000	0.000	0.000	0.000
13	A	18	LEU	0	0.037	0.033	16.280	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.027	-0.005	19.406	0.014	0.014	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.011	-0.025	21.883	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.007	0.016	21.723	0.029	0.029	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.074	0.023	18.313	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.066	0.037	20.913	0.008	0.008	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.047	-0.026	23.586	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.025	0.003	17.374	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	26	TRP	0	-0.011	0.005	16.051	0.013	0.013	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.852	0.899	20.250	-0.189	-0.189	0.000	0.000	0.000	0.000
23	A	28	GLY	0	-0.003	-0.001	21.818	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.035	-0.025	15.399	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	30	THR	0	0.016	-0.004	19.212	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.783	-0.840	21.594	0.153	0.153	0.000	0.000	0.000	0.000
27	A	32	PRO	0	0.033	0.011	25.007	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.844	-0.914	26.201	0.085	0.085	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.008	-0.011	24.834	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.041	0.017	19.781	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	36	LYS	1	0.782	0.876	23.231	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.823	0.918	25.396	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	38	TRP	0	-0.073	-0.036	16.593	0.004	0.004	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.006	-0.001	16.274	0.000	0.000	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.030	0.035	18.720	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	41	PRO	0	-0.005	0.016	18.912	0.010	0.010	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.948	0.976	21.433	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	43	PRO	0	-0.027	-0.030	24.418	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	44	TRP	0	0.012	0.025	23.321	0.001	0.001	0.000	0.000	0.000	0.000
40	A	45	SER	0	0.000	-0.010	25.719	0.010	0.010	0.000	0.000	0.000	0.000
41	A	46	ILE	0	-0.008	-0.001	22.310	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.047	-0.022	26.676	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.865	-0.941	28.064	0.051	0.051	0.000	0.000	0.000	0.000
44	A	49	CYS	0	-0.045	-0.012	24.029	0.006	0.006	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.903	0.957	26.058	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	51	VAL	0	0.041	0.013	22.704	0.000	0.000	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.870	-0.902	24.631	0.110	0.110	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.024	-0.005	20.281	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.845	0.921	22.868	-0.104	-0.104	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.016	0.013	20.286	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.004	-0.010	20.800	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	57	GLY	0	-0.024	-0.011	22.510	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.880	-0.943	22.079	0.050	0.050	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.001	0.007	17.408	0.009	0.009	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.030	-0.024	21.903	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.024	-0.002	21.854	0.016	0.016	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.019	0.013	24.385	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	63	MET	0	0.010	0.016	20.334	0.006	0.006	0.000	0.000	0.000	0.000
59	A	64	GLN	0	0.013	0.011	25.139	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.716	-0.840	26.193	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	66	PRO	0	-0.031	-0.038	26.823	0.004	0.004	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.970	-0.975	29.395	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.053	-0.013	30.950	0.001	0.001	0.000	0.000	0.000	0.000
64	A	69	ASN	0	-0.092	-0.051	29.123	0.003	0.003	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.855	0.898	28.796	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	71	PHE	0	-0.010	-0.007	24.627	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.023	-0.003	25.095	0.009	0.009	0.000	0.000	0.000	0.000
68	A	73	ASN	0	0.033	0.008	20.843	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.017	-0.014	22.268	0.015	0.015	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.052	0.031	19.071	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	76	CYS	0	-0.093	-0.028	18.383	0.003	0.003	0.000	0.000	0.000	0.000
72	A	77	PHE	0	0.036	0.011	17.466	0.015	0.015	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.039	-0.031	13.452	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.814	-0.876	14.066	0.749	0.749	0.000	0.000	0.000	0.000
75	A	80	VAL	0	0.000	-0.003	16.326	0.013	0.013	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.048	-0.034	16.384	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.829	-0.937	17.801	0.340	0.340	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.919	-0.981	19.023	0.337	0.337	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.789	0.902	12.239	-1.013	-1.013	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.772	0.847	10.711	-1.006	-1.006	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.007	0.026	12.950	-0.092	-0.092	0.000	0.000	0.000	0.000
82	A	87	ILE	0	0.006	0.009	10.922	0.077	0.077	0.000	0.000	0.000	0.000
83	A	88	TRP	0	0.042	0.023	13.007	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.009	-0.018	13.073	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	90	SER	0	0.045	0.021	14.756	0.002	0.002	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.002	0.005	15.320	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.041	-0.021	17.242	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	93	VAL	0	0.023	0.008	19.713	0.012	0.012	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.878	0.920	22.521	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	95	ASN	0	-0.058	-0.046	24.863	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	96	TYR	0	0.056	0.030	19.763	0.003	0.003	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.930	0.995	22.544	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.033	0.007	21.633	0.002	0.002	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.013	0.014	20.719	0.010	0.010	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.029	-0.017	22.588	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	101	PRO	0	0.007	0.014	23.059	0.000	0.000	0.000	0.000	0.000	0.000
97	A	113	VAL	0	-0.039	-0.027	14.558	0.013	0.013	0.000	0.000	0.000	0.000
98	A	114	MET	0	0.006	0.009	10.684	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	115	THR	0	0.011	0.017	9.577	0.081	0.081	0.000	0.000	0.000	0.000
100	A	116	ALA	0	-0.010	0.019	8.715	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	117	VAL	0	0.026	0.006	6.791	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	118	ILE	0	-0.033	-0.017	8.038	0.104	0.104	0.000	0.000	0.000	0.000
103	A	119	GLU	-1	-0.763	-0.858	8.210	1.467	1.467	0.000	0.000	0.000	0.000
104	A	120	LEU	0	-0.042	-0.020	10.879	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	121	GLN	0	0.024	-0.001	13.862	0.013	0.013	0.000	0.000	0.000	0.000
106	A	122	PRO	0	0.021	0.030	15.701	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	123	THR	0	-0.007	-0.018	17.768	0.015	0.015	0.000	0.000	0.000	0.000
108	A	124	SER	0	-0.005	-0.011	20.397	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.020	-0.013	22.674	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	126	GLY	0	0.000	-0.003	21.703	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	127	THR	0	-0.024	-0.008	16.335	0.021	0.021	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.790	0.880	12.385	-0.665	-0.665	0.000	0.000	0.000	0.000
113	A	129	TYR	0	0.035	0.002	11.755	0.070	0.070	0.000	0.000	0.000	0.000
114	A	130	THR	0	0.014	-0.004	6.269	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.007	0.015	8.130	0.037	0.037	0.000	0.000	0.000	0.000
116	A	132	CYS	0	-0.013	-0.006	2.737	-0.093	-0.705	2.379	-0.410	-1.357	0.001
117	A	133	ALA	0	0.021	0.023	5.378	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	134	MET	0	0.003	-0.006	3.809	-0.088	0.162	0.001	-0.031	-0.220	0.000
119	A	135	HIS	0	-0.006	-0.010	6.663	0.432	0.432	0.000	0.000	0.000	0.000
120	A	136	ASN	0	-0.004	-0.010	9.249	-0.186	-0.186	0.000	0.000	0.000	0.000
121	A	137	THR	0	0.012	-0.005	11.989	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	138	PRO	0	0.085	0.038	10.975	0.037	0.037	0.000	0.000	0.000	0.000
123	A	139	GLY	0	-0.012	0.004	12.018	0.060	0.060	0.000	0.000	0.000	0.000
124	A	140	GLN	0	0.009	0.007	13.217	0.072	0.072	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.776	0.890	7.131	1.261	1.261	0.000	0.000	0.000	0.000
126	A	142	LYS	1	0.863	0.920	10.509	0.516	0.516	0.000	0.000	0.000	0.000
127	A	143	LEU	0	0.023	0.009	13.024	0.070	0.070	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.027	-0.041	10.460	0.122	0.122	0.000	0.000	0.000	0.000
129	A	145	GLU	-1	-0.809	-0.891	10.668	-0.575	-0.575	0.000	0.000	0.000	0.000
130	A	146	GLU	-1	-0.955	-0.982	12.898	-0.275	-0.275	0.000	0.000	0.000	0.000
131	A	147	MET	0	-0.051	-0.012	15.546	0.039	0.039	0.000	0.000	0.000	0.000
132	A	148	GLY	0	0.030	0.023	15.969	0.030	0.030	0.000	0.000	0.000	0.000
133	A	149	PHE	0	-0.017	-0.003	7.590	0.018	0.018	0.000	0.000	0.000	0.000
134	A	150	HIS	0	-0.004	-0.007	10.417	0.038	0.038	0.000	0.000	0.000	0.000
135	A	151	GLU	-1	-0.901	-0.948	12.323	0.026	0.026	0.000	0.000	0.000	0.000
136	A	152	GLY	0	0.044	0.028	15.786	0.030	0.030	0.000	0.000	0.000	0.000
137	A	153	TRP	0	0.032	-0.006	10.643	0.055	0.055	0.000	0.000	0.000	0.000
138	A	154	GLY	0	0.018	0.016	13.984	0.049	0.049	0.000	0.000	0.000	0.000
139	A	155	THR	0	-0.037	-0.030	15.053	0.022	0.022	0.000	0.000	0.000	0.000
140	A	156	THR	0	-0.055	-0.024	15.786	0.016	0.016	0.000	0.000	0.000	0.000
141	A	157	ILE	0	0.009	-0.002	13.785	0.016	0.016	0.000	0.000	0.000	0.000
142	A	158	THR	0	-0.013	-0.007	17.193	0.017	0.017	0.000	0.000	0.000	0.000
143	A	159	GLN	0	-0.027	-0.014	20.204	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	160	LEU	0	0.024	0.023	17.613	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.835	-0.919	20.447	0.236	0.236	0.000	0.000	0.000	0.000
146	A	162	GLU	-1	-0.958	-0.980	22.159	0.102	0.102	0.000	0.000	0.000	0.000
147	A	163	LEU	0	0.006	0.006	24.394	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.001	-0.010	21.816	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	165	LYS	1	0.848	0.921	23.964	-0.199	-0.199	0.000	0.000	0.000	0.000
150	A	166	GLN	0	-0.044	-0.020	27.864	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	167	GLU	-1	-0.875	-0.924	28.905	0.108	0.108	0.000	0.000	0.000	0.000
152	A	168	LYS	1	0.915	0.974	28.638	-0.169	-0.169	0.000	0.000	0.000	0.000
153	A	169	ALA	0	-0.078	-0.039	30.185	0.001	0.001	0.000	0.000	0.000	0.000
154	A	170	TYR	0	-0.011	-0.002	31.987	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)