FMO DATABASE

FMODB ID: 17J1Z

Calculation Name: 1US8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1US8

Chain ID: A

ChEMBL ID:

UniProt ID: P58301

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1192652.651639
FMO2-HF: Nuclear repulsion	1139858.046228
FMO2-HF: Total energy	-52794.605411
FMO2-MP2: Total energy	-52950.793467

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:1:MET)

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

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.
-11.562	-6.126	15.522	-6.216	-14.741	-0.027

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.003

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	3	LEU	0	-0.003	0.010	2.357	-0.380	1.331	1.866	-1.111	-2.466	0.003
4	A	4	GLU	-1	-0.790	-0.880	4.881	-0.953	-0.864	-0.001	-0.010	-0.078	0.000
5	A	5	ARG	1	0.951	0.964	8.424	1.009	1.009	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.016	0.013	9.100	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.005	-0.002	10.868	0.102	0.102	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.036	-0.025	13.591	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.914	0.966	15.987	0.333	0.333	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.012	0.010	19.553	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.001	0.009	15.742	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.899	0.949	18.341	0.188	0.188	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.040	0.018	21.430	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.021	0.016	17.275	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.034	0.010	20.646	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.858	-0.961	20.394	-0.336	-0.336	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.014	0.000	15.768	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.005	-0.003	15.196	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.015	-0.005	12.086	0.043	0.043	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.937	-0.974	11.903	-0.903	-0.903	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.086	-0.048	8.297	0.063	0.063	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.957	0.974	10.528	0.828	0.828	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.862	-0.925	8.916	-2.129	-2.129	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.007	0.005	10.341	0.199	0.199	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.002	-0.012	11.267	-0.218	-0.218	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.014	-0.003	10.560	0.207	0.207	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.012	0.005	13.271	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.010	0.002	12.032	0.028	0.028	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.012	0.006	16.318	0.036	0.036	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.033	0.009	19.918	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.031	0.023	21.568	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.025	-0.007	22.909	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.022	0.012	23.110	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.031	-0.012	21.193	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.062	0.034	19.623	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.933	0.957	16.569	0.299	0.299	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.021	0.005	15.118	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.005	0.009	15.034	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.050	0.033	11.895	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.041	0.006	9.967	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.879	-0.940	10.318	-0.279	-0.279	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.037	-0.019	11.667	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.026	0.016	5.998	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.019	0.015	7.114	-0.089	-0.089	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.043	-0.009	8.503	0.096	0.096	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.012	-0.022	8.774	0.076	0.076	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.022	-0.022	2.820	-0.728	-0.079	0.372	-0.156	-0.865	-0.001
48	A	48	TYR	0	-0.037	-0.063	5.168	0.278	0.278	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.056	0.030	8.979	0.059	0.059	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.062	-0.043	12.330	0.025	0.025	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.063	0.017	11.210	0.037	0.037	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.901	0.944	15.022	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.034	0.037	13.054	0.006	0.006	0.000	0.000	0.000	0.000
54	A	68	ASP	-1	-0.780	-0.918	23.268	-0.132	-0.132	0.000	0.000	0.000	0.000
55	A	69	THR	0	-0.056	-0.016	17.603	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	70	TYR	0	-0.033	-0.015	16.883	0.009	0.009	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.020	0.008	11.309	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.824	-0.875	12.472	-0.523	-0.523	0.000	0.000	0.000	0.000
59	A	73	LEU	0	0.022	0.008	4.849	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	74	ILE	0	-0.010	-0.001	8.189	0.146	0.146	0.000	0.000	0.000	0.000
61	A	75	PHE	0	0.003	-0.011	2.619	-1.728	-0.459	0.649	-0.392	-1.526	-0.003
62	A	76	GLU	-1	-0.942	-0.967	4.310	0.079	0.471	-0.001	-0.089	-0.302	0.000
63	A	77	LYS	1	0.897	0.929	2.448	-9.472	-6.924	4.096	-2.871	-3.773	-0.028
64	A	78	ASP	-1	-0.853	-0.922	3.617	3.409	3.567	0.008	0.018	-0.183	0.000
65	A	79	GLY	0	0.033	0.022	5.532	-0.716	-0.716	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.041	-0.010	6.921	-0.489	-0.489	0.000	0.000	0.000	0.000
67	A	81	LYS	1	0.849	0.922	6.856	0.759	0.759	0.000	0.000	0.000	0.000
68	A	82	TYR	0	0.018	-0.009	6.042	0.152	0.152	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.847	0.906	8.052	0.165	0.165	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.025	0.003	6.891	0.202	0.202	0.000	0.000	0.000	0.000
71	A	85	THR	0	-0.060	-0.043	10.333	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	86	ARG	1	0.810	0.898	9.696	0.281	0.281	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.957	0.977	15.095	0.155	0.155	0.000	0.000	0.000	0.000
74	A	88	PHE	0	-0.020	-0.009	15.373	0.023	0.023	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.052	-0.023	20.632	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	90	LYS	1	0.887	0.925	21.100	0.164	0.164	0.000	0.000	0.000	0.000
77	A	91	GLY	0	-0.012	-0.004	26.593	0.005	0.005	0.000	0.000	0.000	0.000
78	A	92	TYR	0	-0.013	0.004	26.496	0.008	0.008	0.000	0.000	0.000	0.000
79	A	93	SER	0	0.002	0.004	28.537	0.006	0.006	0.000	0.000	0.000	0.000
80	A	94	SER	0	0.001	-0.002	26.970	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	95	GLY	0	0.043	0.031	24.865	0.001	0.001	0.000	0.000	0.000	0.000
82	A	96	GLU	-1	-0.841	-0.917	18.952	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	97	ILE	0	-0.036	-0.006	19.220	0.018	0.018	0.000	0.000	0.000	0.000
84	A	98	HIS	0	-0.005	-0.028	14.922	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	99	ALA	0	0.003	0.001	14.811	0.044	0.044	0.000	0.000	0.000	0.000
86	A	100	MET	0	0.034	0.032	7.729	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	101	LYS	1	0.880	0.930	11.887	0.211	0.211	0.000	0.000	0.000	0.000
88	A	102	ARG	1	1.018	1.015	11.059	-0.291	-0.291	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.009	-0.005	12.136	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	104	VAL	0	-0.041	-0.030	14.082	0.090	0.090	0.000	0.000	0.000	0.000
91	A	105	GLY	0	0.022	0.013	16.839	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	106	ASN	0	0.015	0.000	17.892	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.859	-0.898	19.286	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	108	TRP	0	0.007	-0.006	11.044	0.020	0.020	0.000	0.000	0.000	0.000
95	A	109	LYS	1	0.879	0.921	16.066	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	110	HIS	0	0.003	-0.007	15.529	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	111	VAL	0	-0.029	0.000	11.773	0.020	0.020	0.000	0.000	0.000	0.000
98	A	112	THR	0	0.010	0.000	14.494	0.049	0.049	0.000	0.000	0.000	0.000
99	A	113	GLU	-1	-0.858	-0.933	16.870	0.065	0.065	0.000	0.000	0.000	0.000
100	A	114	PRO	0	-0.040	-0.009	17.279	0.004	0.004	0.000	0.000	0.000	0.000
101	A	115	SER	0	0.025	0.011	17.572	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	116	SER	0	0.041	0.003	15.767	0.018	0.018	0.000	0.000	0.000	0.000
103	A	117	LYS	1	1.006	0.997	15.339	-0.187	-0.187	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.012	0.008	16.327	0.047	0.047	0.000	0.000	0.000	0.000
105	A	119	ILE	0	0.001	-0.005	11.150	0.057	0.057	0.000	0.000	0.000	0.000
106	A	120	SER	0	0.007	0.011	11.579	0.078	0.078	0.000	0.000	0.000	0.000
107	A	121	ALA	0	-0.005	-0.004	12.161	0.088	0.088	0.000	0.000	0.000	0.000
108	A	122	PHE	0	-0.007	-0.013	9.610	0.104	0.104	0.000	0.000	0.000	0.000
109	A	123	MET	0	0.037	0.009	4.328	0.084	0.175	-0.001	-0.005	-0.085	0.000
110	A	124	GLU	-1	-0.860	-0.918	8.486	1.104	1.104	0.000	0.000	0.000	0.000
111	A	125	LYS	1	0.863	0.934	10.918	-0.605	-0.605	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.056	-0.011	6.099	0.147	0.147	0.000	0.000	0.000	0.000
113	A	127	ILE	0	-0.033	-0.044	2.668	1.459	-1.544	7.482	-1.176	-3.303	0.002
114	A	128	PRO	0	0.054	0.069	6.397	-0.341	-0.328	-0.001	-0.003	-0.009	0.000
115	A	129	TYR	0	0.087	0.036	8.025	0.230	0.230	0.000	0.000	0.000	0.000
116	A	130	ASN	0	0.023	-0.002	9.367	0.039	0.039	0.000	0.000	0.000	0.000
117	A	131	ILE	0	0.005	0.006	6.581	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	132	PHE	0	0.018	0.005	3.544	-1.785	-0.902	0.303	-0.199	-0.987	0.001
119	A	133	LEU	0	-0.028	-0.025	6.615	-0.397	-0.397	0.000	0.000	0.000	0.000
120	A	134	ASN	0	-0.040	-0.017	10.068	-0.222	-0.222	0.000	0.000	0.000	0.000
121	A	135	ALA	0	-0.032	-0.008	8.031	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	136	ILE	0	-0.058	-0.012	3.011	-0.833	-0.197	0.750	-0.222	-1.164	-0.001
123	A	137	TYR	0	-0.051	-0.034	7.027	-0.358	-0.358	0.000	0.000	0.000	0.000
124	A	138	ILE	0	0.080	0.046	9.449	0.050	0.050	0.000	0.000	0.000	0.000
125	A	139	ARG	1	0.893	0.949	12.904	0.130	0.130	0.000	0.000	0.000	0.000
126	A	140	GLN	0	-0.021	-0.035	15.791	0.004	0.004	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.030	0.027	19.291	0.010	0.010	0.000	0.000	0.000	0.000
128	A	142	GLN	0	0.052	0.029	13.288	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	143	ILE	0	0.011	0.014	17.853	0.006	0.006	0.000	0.000	0.000	0.000
130	A	144	ASP	-1	-0.893	-0.966	20.578	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	145	ALA	0	-0.042	-0.020	21.518	0.008	0.008	0.000	0.000	0.000	0.000
132	A	146	ILE	0	-0.079	-0.020	19.531	0.012	0.012	0.000	0.000	0.000	0.000
133	A	147	LEU	0	-0.043	-0.013	23.099	0.005	0.005	0.000	0.000	0.000	0.000

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