FMO DATABASE

FMODB ID: QV1ZY

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	OptAll
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	-1537555.923002
FMO2-HF: Nuclear repulsion	1469742.522792
FMO2-HF: Total energy	-67813.40021
FMO2-MP2: Total energy	-68006.021078

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.
0.675	4.01	1.005	-1.632	-2.707	0.005

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 : 0.002 / q_NPA : -0.012

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	0.014	-0.001	3.747	-2.162	-0.552	-0.004	-0.691	-0.914	0.001
4	A	5	GLN	0	0.017	0.036	5.025	1.247	1.440	-0.001	-0.012	-0.180	0.000
5	A	6	HIS	0	0.026	0.001	7.652	0.272	0.272	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.040	-0.019	10.853	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.030	0.020	13.643	0.053	0.053	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.000	-0.011	15.586	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.039	-0.033	19.202	0.024	0.024	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.014	-0.006	22.970	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.009	0.009	25.312	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.059	0.028	29.142	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.026	-0.027	31.507	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.900	-0.955	32.590	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.843	0.912	29.702	0.042	0.042	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.021	0.013	31.901	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.017	0.005	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.007	0.016	27.232	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	CYS	0	0.035	0.018	24.127	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.030	-0.020	23.536	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.836	-0.909	22.692	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.015	0.014	19.821	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.027	0.011	18.867	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.913	0.969	17.956	0.011	0.011	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.016	0.001	16.227	0.010	0.010	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.026	0.004	13.600	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.003	-0.023	13.183	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.015	0.016	13.641	0.048	0.048	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.026	-0.010	12.169	0.024	0.024	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.027	-0.009	9.634	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	CYS	0	-0.078	-0.026	8.374	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.005	0.002	8.406	0.142	0.142	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.022	-0.010	11.718	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.055	-0.017	11.432	0.033	0.033	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.757	-0.853	15.316	0.013	0.013	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.077	-0.040	18.973	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.805	0.871	21.753	0.037	0.037	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.034	0.009	23.955	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.010	0.002	27.213	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.007	0.019	30.830	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.006	0.000	31.486	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.032	0.011	35.865	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.836	0.885	37.904	0.039	0.039	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.767	-0.855	33.682	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.025	0.019	25.492	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.000	-0.009	28.883	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.034	-0.001	21.665	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.015	0.020	22.994	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.009	-0.014	17.435	0.012	0.012	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.008	0.022	14.821	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.028	0.011	12.185	0.039	0.039	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.022	-0.001	8.459	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.061	0.028	5.964	0.430	0.430	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.004	-0.014	2.458	-2.942	-1.760	0.989	-0.898	-1.273	0.005
55	A	56	PRO	0	0.041	0.002	3.317	1.575	1.925	0.021	-0.031	-0.340	-0.001
56	A	57	SER	0	0.016	0.033	5.731	0.461	0.461	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.039	0.001	5.713	0.422	0.422	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.041	0.022	7.593	0.173	0.173	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.035	-0.005	9.430	0.173	0.173	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.859	0.968	10.873	0.207	0.207	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.023	0.027	12.102	0.077	0.077	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.768	-0.874	12.830	-0.606	-0.606	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.045	-0.034	15.066	0.045	0.045	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.046	-0.050	16.295	0.044	0.044	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.020	0.007	18.005	0.027	0.027	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.017	0.002	19.446	0.022	0.022	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.011	0.007	21.417	0.017	0.017	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.008	-0.006	21.547	0.012	0.012	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.025	0.004	23.783	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.029	-0.020	25.654	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.088	-0.047	26.809	0.010	0.010	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.033	-0.012	26.395	0.012	0.012	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.923	-0.947	29.825	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.073	-0.023	25.233	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.031	0.023	26.989	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.025	-0.029	22.454	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.006	0.001	22.844	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.028	-0.004	17.388	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.967	0.985	17.755	0.206	0.206	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.804	0.877	10.048	0.944	0.944	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.040	-0.019	13.573	0.075	0.075	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.007	0.004	12.926	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.041	-0.040	9.855	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.024	0.015	12.248	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.880	-0.924	14.885	0.076	0.076	0.000	0.000	0.000	0.000
86	A	87	HIS	0	-0.032	-0.030	16.815	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.015	0.012	18.702	0.018	0.018	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.051	-0.021	22.285	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	HIS	0	0.025	0.016	24.601	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.004	0.014	28.132	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	TYR	0	0.020	-0.004	31.099	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.032	-0.033	32.432	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.014	-0.015	34.069	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.895	-0.935	37.029	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.013	-0.008	38.649	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.052	-0.044	41.261	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.008	0.000	44.169	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.876	-0.928	46.733	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.042	0.011	49.991	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.845	-0.922	52.110	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.820	-0.905	53.212	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.852	0.932	44.765	0.023	0.023	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.071	-0.050	48.343	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.021	0.017	46.326	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.095	0.051	46.716	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.009	-0.009	40.489	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.824	-0.923	40.365	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.835	0.914	40.497	0.019	0.019	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.075	0.039	41.266	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.013	-0.017	36.428	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.049	-0.027	36.643	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.023	0.000	38.069	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.052	0.025	35.075	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.023	0.013	33.231	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.041	-0.018	33.686	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.793	0.874	35.691	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.053	-0.027	28.941	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.008	0.021	30.474	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.010	0.012	29.217	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.033	-0.027	30.177	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.031	-0.006	29.336	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.042	-0.030	30.318	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.026	0.009	33.360	0.002	0.002	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.056	-0.019	36.550	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.043	0.009	39.665	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.013	0.005	42.740	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.026	0.013	45.477	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.028	-0.006	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.016	0.016	50.986	0.001	0.001	0.000	0.000	0.000	0.000
130	A	139	ASN	0	-0.012	-0.024	54.752	0.000	0.000	0.000	0.000	0.000	0.000
131	A	140	GLN	0	-0.025	0.007	52.632	0.000	0.000	0.000	0.000	0.000	0.000
132	A	141	PHE	0	-0.035	-0.029	44.748	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	142	HIS	0	0.050	0.038	46.977	0.001	0.001	0.000	0.000	0.000	0.000
134	A	143	ILE	0	-0.032	-0.027	41.729	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.030	0.033	40.904	0.002	0.002	0.000	0.000	0.000	0.000
136	A	145	ILE	0	-0.008	-0.020	35.834	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	146	SER	0	0.031	0.037	33.950	0.004	0.004	0.000	0.000	0.000	0.000
138	A	147	ALA	0	0.044	0.018	33.213	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.779	0.881	28.940	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	149	VAL	0	0.067	0.032	31.354	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.815	-0.904	29.179	0.039	0.039	0.000	0.000	0.000	0.000
142	A	151	SER	0	-0.009	-0.032	30.851	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	152	GLY	0	-0.046	-0.012	32.495	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	CYS	0	-0.029	0.000	34.019	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	154	ASN	0	0.027	0.012	35.757	0.002	0.002	0.000	0.000	0.000	0.000
146	A	155	LEU	0	0.021	-0.008	37.027	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	MET	0	-0.036	0.002	40.629	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	157	GLN	0	0.025	0.005	41.968	0.001	0.001	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.047	-0.024	37.839	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	159	GLN	0	-0.023	-0.031	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.887	-0.948	44.784	0.010	0.010	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.824	-0.900	42.520	0.004	0.004	0.000	0.000	0.000	0.000
153	A	162	PHE	0	-0.003	0.002	42.811	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	163	ASP	-1	-0.782	-0.881	45.095	0.003	0.003	0.000	0.000	0.000	0.000
155	A	164	ALA	0	-0.034	0.000	48.335	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.047	-0.021	43.955	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	CYS	0	-0.034	-0.026	47.094	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	167	THR	0	-0.015	-0.018	49.518	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	ALA	0	-0.081	-0.042	50.248	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.103	-0.055	47.068	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.951	-0.956	51.695	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	171	VAL	0	-0.042	-0.013	48.905	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	172	GLN	0	-0.034	-0.020	51.379	0.002	0.002	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.017	-0.007	47.798	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.063	-0.025	46.124	0.001	0.001	0.000	0.000	0.000	0.000
166	A	175	LEU	0	0.001	-0.006	40.774	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	ASN	0	-0.049	-0.033	41.389	0.002	0.002	0.000	0.000	0.000	0.000
168	A	177	PHE	0	0.016	0.009	38.725	0.000	0.000	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.019	0.027	35.738	0.003	0.003	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.849	0.913	31.991	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	180	ASN	0	-0.027	0.011	30.097	-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)