FMO DATABASE

FMODB ID: R8568

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1537536.994564
FMO2-HF: Nuclear repulsion	1469724.177035
FMO2-HF: Total energy	-67812.817528
FMO2-MP2: Total energy	-68005.482414

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.
0.353	3.006	0.906	-1.335	-2.224	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 : -0.019 / q_NPA : -0.021

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	0.019	0.004	3.811	-1.985	-0.748	-0.004	-0.471	-0.762	0.003
4	A	5	GLN	0	-0.024	-0.004	5.195	0.276	0.429	-0.001	-0.008	-0.144	0.000
5	A	6	HIS	0	0.047	0.016	8.063	0.341	0.341	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.032	-0.015	11.508	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.008	0.009	14.017	0.061	0.061	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.011	-0.023	16.004	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.032	-0.024	19.556	0.022	0.022	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.012	-0.003	23.311	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.030	0.016	25.659	0.008	0.008	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.047	0.019	29.427	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.016	0.010	31.323	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.947	-0.976	33.001	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.888	0.944	30.403	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.044	0.015	32.561	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.023	-0.019	29.390	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.043	0.029	27.802	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	CYS	0	0.029	0.014	24.607	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.033	-0.025	24.121	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.848	-0.911	23.293	0.022	0.022	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.014	0.013	20.225	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.032	0.011	19.422	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.917	0.978	18.694	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.030	-0.012	16.686	0.017	0.017	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.019	-0.002	14.134	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.001	-0.025	13.684	0.016	0.016	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.015	0.021	14.167	0.048	0.048	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.072	-0.032	12.316	0.023	0.023	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.012	-0.014	9.992	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	CYS	0	-0.087	-0.016	9.185	0.029	0.029	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.012	0.007	8.454	0.010	0.010	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.019	-0.010	11.714	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.044	-0.015	11.289	0.030	0.030	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.760	-0.852	15.139	0.100	0.100	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.082	-0.048	18.730	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.801	0.868	21.465	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.037	0.009	24.471	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.012	0.003	27.490	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.004	0.017	31.149	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.004	0.001	31.926	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.024	0.012	36.097	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.943	0.963	38.158	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.829	-0.923	33.548	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.008	-0.001	25.802	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.012	-0.017	29.007	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.043	-0.017	22.077	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.025	0.023	23.284	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	50	MET	0	0.004	-0.001	17.725	0.018	0.018	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.009	0.038	14.742	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.028	0.005	12.605	0.049	0.049	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.022	-0.008	8.782	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.051	0.024	6.549	0.294	0.294	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.003	-0.006	2.208	-1.721	-0.865	0.901	-0.749	-1.008	0.003
55	A	56	PRO	0	0.084	0.017	3.339	1.149	1.556	0.010	-0.107	-0.310	-0.001
56	A	57	SER	0	0.009	0.031	5.430	0.466	0.466	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.021	0.012	6.035	0.380	0.380	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.033	0.026	7.772	0.129	0.129	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.028	-0.005	9.394	0.127	0.127	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.906	0.986	10.828	0.068	0.068	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.011	0.009	12.300	0.055	0.055	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.771	-0.881	12.895	-0.526	-0.526	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.045	-0.034	15.035	0.031	0.031	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.046	-0.049	16.379	0.036	0.036	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.004	0.009	18.101	0.023	0.023	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.015	0.002	19.448	0.018	0.018	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.005	0.007	21.399	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.004	0.007	21.989	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.017	0.003	24.078	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.023	-0.014	26.027	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.095	-0.046	27.100	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.044	-0.021	27.026	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.906	-0.933	30.075	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.086	-0.032	25.331	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.021	0.017	27.431	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.041	-0.036	22.395	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.003	0.005	23.083	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.035	-0.008	17.650	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.978	0.990	18.104	0.153	0.153	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.818	0.883	9.683	0.896	0.896	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.039	-0.020	14.041	0.037	0.037	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.003	-0.005	13.408	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.050	-0.040	10.341	0.021	0.021	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.041	0.025	12.718	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.904	-0.933	15.148	0.160	0.160	0.000	0.000	0.000	0.000
86	A	87	HIS	0	-0.033	-0.037	16.909	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.026	0.027	18.758	0.008	0.008	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.059	-0.018	22.466	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	HIS	0	0.051	0.009	24.945	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.008	0.000	28.577	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	TYR	0	0.027	-0.001	31.639	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.036	-0.041	32.532	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.003	-0.004	34.348	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.892	-0.945	37.123	0.034	0.034	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.009	-0.011	38.803	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.066	-0.051	41.379	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.013	0.003	44.127	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.877	-0.928	46.664	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.050	0.023	49.914	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.923	-0.966	51.948	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.793	-0.907	52.639	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.842	0.933	45.388	0.008	0.008	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.066	-0.059	48.413	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.009	0.012	46.244	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.082	0.057	46.447	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.031	-0.009	40.343	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.856	-0.932	40.500	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.853	0.938	40.955	0.008	0.008	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.079	0.036	41.054	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.017	-0.001	36.467	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.048	-0.010	36.895	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.017	0.001	38.222	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.048	0.014	35.326	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.001	0.008	33.487	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.040	-0.019	34.040	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.773	0.868	36.023	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.049	-0.023	29.708	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.001	0.017	31.301	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.003	0.002	29.450	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.011	-0.005	30.516	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.046	-0.023	29.549	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.038	-0.033	30.545	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.015	0.004	33.471	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.033	0.004	36.630	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.059	0.025	39.824	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.035	-0.012	42.729	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.019	0.012	45.596	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.012	-0.002	47.417	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.015	0.007	50.977	0.000	0.000	0.000	0.000	0.000	0.000
130	A	139	ASN	0	-0.013	-0.002	54.574	0.000	0.000	0.000	0.000	0.000	0.000
131	A	140	GLN	0	0.029	0.005	52.413	0.000	0.000	0.000	0.000	0.000	0.000
132	A	141	PHE	0	-0.072	-0.038	44.708	0.000	0.000	0.000	0.000	0.000	0.000
133	A	142	HIS	0	0.054	0.043	46.597	0.001	0.001	0.000	0.000	0.000	0.000
134	A	143	ILE	0	-0.018	-0.021	41.500	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.021	0.029	40.785	0.002	0.002	0.000	0.000	0.000	0.000
136	A	145	ILE	0	-0.012	-0.024	36.056	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	146	SER	0	0.057	0.064	34.193	0.005	0.005	0.000	0.000	0.000	0.000
138	A	147	ALA	0	0.008	-0.007	33.029	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.808	0.900	28.738	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	149	VAL	0	0.057	0.024	31.636	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.846	-0.914	29.218	0.069	0.069	0.000	0.000	0.000	0.000
142	A	151	SER	0	0.006	-0.032	31.100	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	152	GLY	0	-0.062	-0.009	32.445	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	153	CYS	0	-0.038	-0.007	33.986	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	154	ASN	0	0.035	0.025	36.246	0.002	0.002	0.000	0.000	0.000	0.000
146	A	155	LEU	0	0.030	-0.017	37.666	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	MET	0	-0.007	0.012	41.185	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	157	GLN	0	0.000	-0.002	42.092	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.031	-0.013	38.114	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	159	GLN	0	-0.036	-0.040	42.023	0.000	0.000	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.890	-0.944	44.918	0.018	0.018	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.830	-0.905	42.804	0.014	0.014	0.000	0.000	0.000	0.000
153	A	162	PHE	0	-0.003	-0.007	42.868	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	163	ASP	-1	-0.790	-0.888	45.124	0.017	0.017	0.000	0.000	0.000	0.000
155	A	164	ALA	0	-0.039	-0.007	48.493	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.056	-0.017	43.939	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	CYS	0	-0.035	-0.022	47.263	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	167	THR	0	-0.002	-0.007	49.631	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	168	ALA	0	-0.082	-0.036	50.541	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.113	-0.063	47.089	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.946	-0.952	51.720	0.004	0.004	0.000	0.000	0.000	0.000
162	A	171	VAL	0	-0.037	-0.014	48.755	0.000	0.000	0.000	0.000	0.000	0.000
163	A	172	GLN	0	-0.033	-0.021	51.243	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.012	-0.007	47.490	0.000	0.000	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.055	-0.022	46.031	0.001	0.001	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.003	-0.009	40.954	0.000	0.000	0.000	0.000	0.000	0.000
167	A	176	ASN	0	-0.056	-0.025	41.530	0.001	0.001	0.000	0.000	0.000	0.000
168	A	177	PHE	0	0.007	-0.002	38.712	0.002	0.002	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.035	0.030	36.044	0.001	0.001	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.842	0.923	32.151	-0.079	-0.079	0.000	0.000	0.000	0.000
171	A	180	ASN	0	-0.003	0.026	30.384	-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:2:SER)