FMO DATABASE

FMODB ID: ZVYKN

Calculation Name: 1U8S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U8S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KQ45

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:

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1538172.562323
FMO2-HF: Nuclear repulsion	1470360.638013
FMO2-HF: Total energy	-67811.92431
FMO2-MP2: Total energy	-68004.702118

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-0.448	2.598	0.431	-1.273	-2.203	0.004

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.029

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	4	THR	0	0.037	0.006	3.811	-2.213	-0.900	-0.003	-0.535	-0.775	0.002
4	A	5	GLN	0	-0.050	-0.014	5.100	0.621	0.783	-0.001	-0.009	-0.151	0.000
5	A	6	HIS	0	0.038	0.020	7.870	0.356	0.356	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.031	-0.018	11.342	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.013	0.012	13.874	0.057	0.057	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.014	-0.024	16.147	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.019	-0.022	19.451	0.023	0.023	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.012	-0.001	23.208	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.025	0.015	25.581	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.037	0.019	29.353	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.017	0.031	31.272	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.945	-0.981	33.053	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.904	0.964	31.167	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.020	-0.003	32.572	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.001	-0.004	29.441	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.050	0.030	27.839	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	CYS	0	0.005	0.006	25.488	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.014	-0.020	24.141	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.875	-0.927	23.344	0.025	0.025	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.008	0.006	20.337	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.031	0.013	19.399	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.956	1.011	18.751	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.027	-0.011	16.879	0.019	0.019	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.015	-0.004	14.087	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.011	-0.036	13.739	0.020	0.020	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.034	-0.014	14.194	0.051	0.051	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.102	-0.041	12.316	0.027	0.027	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.015	-0.021	9.988	0.026	0.026	0.000	0.000	0.000	0.000
31	A	32	CYS	0	-0.091	-0.019	9.246	0.023	0.023	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.029	0.015	8.956	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.003	-0.015	11.683	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.045	-0.022	11.158	0.024	0.024	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.794	-0.902	15.077	0.076	0.076	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.092	-0.048	18.667	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.852	0.921	21.403	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.045	0.013	24.337	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.015	0.000	27.435	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	MET	0	0.006	0.017	31.093	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.007	0.008	32.532	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.020	0.010	36.035	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.942	0.962	38.069	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.860	-0.937	33.391	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.008	-0.010	25.685	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.016	-0.017	28.904	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.045	-0.022	21.724	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.022	0.027	23.189	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	MET	0	0.007	-0.005	17.604	0.018	0.018	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.010	0.038	14.337	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.017	0.005	12.356	0.044	0.044	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.001	-0.014	8.604	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.063	0.025	6.513	0.300	0.300	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.005	0.019	2.637	-2.308	-1.147	0.418	-0.633	-0.946	0.003
55	A	56	PRO	0	0.067	0.008	3.273	1.011	1.421	0.017	-0.096	-0.331	-0.001
56	A	57	SER	0	0.007	0.020	5.417	0.347	0.347	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.016	0.017	6.521	0.444	0.444	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.035	0.029	7.723	0.084	0.084	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.015	-0.003	9.322	0.103	0.103	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.921	0.979	10.812	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.013	-0.001	12.284	0.039	0.039	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.784	-0.896	12.942	-0.486	-0.486	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.035	-0.019	15.132	0.027	0.027	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.055	-0.053	16.520	0.031	0.031	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.019	0.021	18.070	0.018	0.018	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.008	-0.003	19.292	0.016	0.016	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.002	0.009	21.244	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.007	0.009	21.807	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.013	-0.003	24.057	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.007	-0.004	25.998	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.090	-0.051	27.085	0.009	0.009	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.026	-0.006	27.870	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.895	-0.929	30.072	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.080	-0.026	24.909	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.013	0.009	27.377	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.035	-0.033	22.375	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.009	0.014	22.811	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.036	-0.013	17.548	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.980	0.989	17.964	0.170	0.170	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.843	0.908	9.824	0.818	0.818	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.033	-0.018	13.841	0.042	0.042	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.009	-0.010	13.195	-0.100	-0.100	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.041	-0.037	10.430	0.020	0.020	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.058	0.039	12.617	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.915	-0.943	15.054	0.110	0.110	0.000	0.000	0.000	0.000
86	A	87	HIS	0	-0.062	-0.053	16.817	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.054	0.042	18.670	0.018	0.018	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.063	-0.017	22.377	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	HIS	0	0.038	0.001	24.863	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.014	-0.011	28.493	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.009	-0.014	31.559	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.032	-0.036	32.633	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.007	0.000	34.267	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.940	-0.976	37.038	0.024	0.024	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.013	-0.012	38.676	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.068	-0.054	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.017	0.008	44.208	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.926	-0.963	46.576	0.006	0.006	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.060	0.019	49.829	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.925	-0.957	51.860	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.833	-0.927	51.663	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.840	0.932	45.755	0.012	0.012	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.028	-0.038	48.324	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.004	0.019	46.121	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.048	0.038	46.353	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.033	-0.009	40.263	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.871	-0.941	40.408	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.904	0.962	40.859	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.057	0.023	41.010	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.020	0.007	36.435	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.032	0.000	36.798	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.033	-0.005	38.122	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.043	0.015	35.184	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.006	0.012	33.383	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.049	-0.030	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.794	0.889	35.921	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.034	-0.014	29.771	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.009	0.017	31.203	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.007	-0.002	29.356	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	MET	0	0.000	-0.003	30.422	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.051	-0.027	29.467	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.038	-0.030	30.461	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.032	0.010	33.390	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.039	0.010	36.547	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.052	0.016	39.744	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.042	-0.020	42.646	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.015	0.008	45.516	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.008	0.005	47.633	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.003	0.000	50.901	0.000	0.000	0.000	0.000	0.000	0.000
130	A	139	ASN	0	-0.019	0.001	54.495	0.000	0.000	0.000	0.000	0.000	0.000
131	A	140	GLN	0	0.010	-0.012	52.477	0.000	0.000	0.000	0.000	0.000	0.000
132	A	141	PHE	0	-0.047	-0.027	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	142	HIS	0	0.069	0.057	46.497	0.001	0.001	0.000	0.000	0.000	0.000
134	A	143	ILE	0	-0.007	-0.013	41.530	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.012	0.017	40.317	0.002	0.002	0.000	0.000	0.000	0.000
136	A	145	ILE	0	-0.015	-0.022	35.978	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	146	SER	0	0.038	0.056	34.208	0.004	0.004	0.000	0.000	0.000	0.000
138	A	147	ALA	0	0.018	-0.005	32.945	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.828	0.910	28.688	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	149	VAL	0	0.050	0.024	31.547	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.886	-0.940	29.063	0.051	0.051	0.000	0.000	0.000	0.000
142	A	151	SER	0	-0.011	-0.037	31.011	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	152	GLY	0	-0.019	0.014	32.385	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	153	CYS	0	-0.011	0.008	33.913	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	154	ASN	0	0.021	0.021	36.154	0.001	0.001	0.000	0.000	0.000	0.000
146	A	155	LEU	0	0.038	-0.013	37.817	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	156	MET	0	-0.001	0.012	41.094	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	157	GLN	0	0.028	0.017	41.677	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.026	-0.008	38.109	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	159	GLN	0	-0.028	-0.025	41.928	0.000	0.000	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.906	-0.948	44.826	0.012	0.012	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.885	-0.956	42.365	0.007	0.007	0.000	0.000	0.000	0.000
153	A	162	PHE	0	-0.007	-0.009	43.113	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	163	ASP	-1	-0.809	-0.911	45.028	0.010	0.010	0.000	0.000	0.000	0.000
155	A	164	ALA	0	-0.042	-0.022	48.408	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.065	-0.021	43.737	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	CYS	0	-0.030	-0.017	47.175	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	167	THR	0	0.009	0.014	49.537	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	168	ALA	0	-0.081	-0.038	50.459	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.122	-0.067	46.997	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.946	-0.955	51.624	0.000	0.000	0.000	0.000	0.000	0.000
162	A	171	VAL	0	-0.018	0.002	48.641	0.000	0.000	0.000	0.000	0.000	0.000
163	A	172	GLN	0	0.006	0.001	51.283	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.010	-0.012	47.387	0.000	0.000	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.062	-0.023	45.952	0.001	0.001	0.000	0.000	0.000	0.000
166	A	175	LEU	0	0.015	-0.012	41.102	0.000	0.000	0.000	0.000	0.000	0.000
167	A	176	ASN	0	-0.010	0.005	41.616	0.001	0.001	0.000	0.000	0.000	0.000
168	A	177	PHE	0	0.003	0.002	38.503	0.002	0.002	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.023	0.027	36.073	0.002	0.002	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.920	0.967	32.422	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	180	ASN	0	-0.019	0.010	30.356	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)