FMO DATABASE

FMODB ID: G6Q31

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	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	133
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1192325.900494
FMO2-HF: Nuclear repulsion	1139530.623862
FMO2-HF: Total energy	-52795.276632
FMO2-MP2: Total energy	-52951.418824

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.
-16.867	-9.017	13.506	-6.431	-14.922	-0.019

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 : -0.003 / q_NPA : 0.013

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

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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	-0.005	0.004	2.489	-1.264	1.833	0.788	-1.563	-2.323	0.007
4	A	4	GLU	-1	-0.755	-0.858	4.811	-1.349	-1.269	-0.001	-0.009	-0.070	0.000
5	A	5	ARG	1	0.953	0.964	8.392	0.910	0.910	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.022	0.008	9.328	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.012	-0.001	11.106	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.037	-0.025	13.668	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.862	0.912	16.134	0.223	0.223	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.001	0.000	19.683	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.006	0.011	15.641	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.822	0.892	17.390	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.042	0.023	21.564	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.015	0.025	17.289	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.060	0.023	20.901	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.842	-0.929	20.675	-0.227	-0.227	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.019	-0.008	16.202	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.001	-0.004	15.488	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.012	-0.002	12.356	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.873	-0.935	12.046	-0.928	-0.928	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.072	-0.036	8.141	0.109	0.109	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.882	0.925	10.510	0.815	0.815	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.838	-0.915	8.780	-2.946	-2.946	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.004	0.006	10.685	0.263	0.263	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.002	-0.012	11.194	-0.179	-0.179	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.016	0.000	10.861	0.194	0.194	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.009	0.002	13.335	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.012	0.002	12.215	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.007	0.003	16.490	0.048	0.048	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.040	0.013	20.110	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.042	0.034	21.825	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.028	0.009	23.226	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.024	0.012	23.456	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.029	-0.025	21.615	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.048	0.023	19.984	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.925	0.953	16.883	0.182	0.182	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.022	0.004	15.463	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.013	0.009	15.230	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.019	0.022	12.336	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.044	0.009	10.462	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.816	-0.891	10.407	0.110	0.110	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.021	-0.015	11.824	0.054	0.054	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.021	0.017	6.138	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.022	0.015	7.296	0.030	0.030	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.037	-0.010	8.675	0.106	0.106	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.006	-0.014	8.981	0.051	0.051	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.015	-0.009	3.019	-0.668	-0.067	0.156	-0.130	-0.627	-0.001
48	A	48	TYR	0	-0.032	-0.054	5.116	0.310	0.310	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.073	0.010	9.233	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.052	-0.036	12.589	0.030	0.030	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.053	0.013	11.316	0.038	0.038	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.894	0.943	15.252	-0.276	-0.276	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.052	0.039	12.999	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	68	ASP	-1	-0.753	-0.894	23.600	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	69	THR	0	-0.048	-0.004	17.777	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	70	TYR	0	-0.030	-0.013	17.071	0.013	0.013	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.021	0.008	11.507	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.824	-0.858	12.619	-0.330	-0.330	0.000	0.000	0.000	0.000
59	A	73	LEU	0	0.022	0.007	5.083	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	74	ILE	0	-0.008	-0.002	8.488	0.138	0.138	0.000	0.000	0.000	0.000
61	A	75	PHE	0	0.004	-0.008	2.840	-1.513	-0.304	0.334	-0.335	-1.208	-0.003
62	A	76	GLU	-1	-0.855	-0.905	4.102	-2.822	-2.353	0.001	-0.126	-0.342	0.000
63	A	77	LYS	1	0.853	0.892	2.361	-9.758	-7.109	3.680	-2.683	-3.646	-0.023
64	A	78	ASP	-1	-0.795	-0.881	3.613	3.220	3.388	0.006	0.016	-0.190	0.000
65	A	79	GLY	0	0.034	0.022	5.523	-0.315	-0.315	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.057	-0.016	6.911	-0.201	-0.201	0.000	0.000	0.000	0.000
67	A	81	LYS	1	0.825	0.896	6.860	1.060	1.060	0.000	0.000	0.000	0.000
68	A	82	TYR	0	0.018	-0.007	6.390	0.265	0.265	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.838	0.886	8.261	0.089	0.089	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.023	0.003	7.082	0.160	0.160	0.000	0.000	0.000	0.000
71	A	85	THR	0	-0.053	-0.042	10.526	-0.079	-0.079	0.000	0.000	0.000	0.000
72	A	86	ARG	1	0.795	0.892	9.665	-0.165	-0.165	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.917	0.947	15.319	0.030	0.030	0.000	0.000	0.000	0.000
74	A	88	PHE	0	-0.038	-0.017	15.580	0.020	0.020	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.062	-0.030	20.862	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	90	LYS	1	0.902	0.934	21.110	0.004	0.004	0.000	0.000	0.000	0.000
77	A	91	GLY	0	-0.017	-0.006	26.717	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	92	TYR	0	0.004	0.011	26.886	0.001	0.001	0.000	0.000	0.000	0.000
79	A	93	SER	0	0.005	0.008	28.786	0.004	0.004	0.000	0.000	0.000	0.000
80	A	94	SER	0	-0.010	-0.012	27.209	0.004	0.004	0.000	0.000	0.000	0.000
81	A	95	GLY	0	0.046	0.037	25.121	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	96	GLU	-1	-0.814	-0.910	19.022	0.140	0.140	0.000	0.000	0.000	0.000
83	A	97	ILE	0	-0.030	-0.006	19.436	0.010	0.010	0.000	0.000	0.000	0.000
84	A	98	HIS	0	0.006	-0.016	15.183	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	99	ALA	0	0.006	0.000	15.033	0.022	0.022	0.000	0.000	0.000	0.000
86	A	100	MET	0	0.037	0.034	7.967	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	101	LYS	1	0.877	0.936	12.059	0.099	0.099	0.000	0.000	0.000	0.000
88	A	102	ARG	1	1.019	1.012	11.176	-0.216	-0.216	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.020	-0.007	12.268	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	104	VAL	0	-0.036	-0.025	14.086	0.046	0.046	0.000	0.000	0.000	0.000
91	A	105	GLY	0	0.027	0.015	16.844	0.005	0.005	0.000	0.000	0.000	0.000
92	A	106	ASN	0	0.002	-0.004	17.901	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.822	-0.882	19.435	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	108	TRP	0	0.017	0.000	11.101	0.015	0.015	0.000	0.000	0.000	0.000
95	A	109	LYS	1	0.839	0.899	16.165	0.027	0.027	0.000	0.000	0.000	0.000
96	A	110	HIS	0	-0.002	-0.011	15.608	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	111	VAL	0	-0.027	-0.005	11.816	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	112	THR	0	0.002	-0.002	14.470	0.036	0.036	0.000	0.000	0.000	0.000
99	A	113	GLU	-1	-0.829	-0.881	16.885	0.186	0.186	0.000	0.000	0.000	0.000
100	A	114	PRO	0	-0.035	-0.008	17.506	0.026	0.026	0.000	0.000	0.000	0.000
101	A	115	SER	0	-0.010	-0.045	17.815	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	116	SER	0	0.044	0.004	16.026	0.046	0.046	0.000	0.000	0.000	0.000
103	A	117	LYS	1	1.000	0.996	15.603	-0.308	-0.308	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.005	0.013	16.576	0.065	0.065	0.000	0.000	0.000	0.000
105	A	119	ILE	0	0.002	-0.003	11.430	0.071	0.071	0.000	0.000	0.000	0.000
106	A	120	SER	0	-0.004	0.009	11.822	0.109	0.109	0.000	0.000	0.000	0.000
107	A	121	ALA	0	-0.001	-0.004	12.395	0.126	0.126	0.000	0.000	0.000	0.000
108	A	122	PHE	0	-0.008	-0.013	9.651	0.104	0.104	0.000	0.000	0.000	0.000
109	A	123	MET	0	0.037	0.010	4.411	0.031	0.117	-0.001	-0.004	-0.081	0.000
110	A	124	GLU	-1	-0.850	-0.904	8.661	1.784	1.784	0.000	0.000	0.000	0.000
111	A	125	LYS	1	0.867	0.934	11.100	-0.822	-0.822	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.059	-0.011	6.008	0.119	0.119	0.000	0.000	0.000	0.000
113	A	127	ILE	0	-0.019	-0.038	2.728	0.744	-1.361	6.464	-0.991	-3.367	0.002
114	A	128	PRO	0	0.060	0.060	6.400	-0.256	-0.240	-0.001	-0.003	-0.012	0.000
115	A	129	TYR	0	0.071	0.025	7.935	0.341	0.341	0.000	0.000	0.000	0.000
116	A	130	ASN	0	0.008	-0.007	9.376	0.146	0.146	0.000	0.000	0.000	0.000
117	A	131	ILE	0	0.034	0.023	6.427	-0.209	-0.209	0.000	0.000	0.000	0.000
118	A	132	PHE	0	0.038	0.014	2.860	-1.905	-0.995	0.992	-0.311	-1.591	0.001
119	A	133	LEU	0	-0.032	-0.026	6.455	-0.481	-0.490	-0.001	-0.001	0.012	0.000
120	A	134	ASN	0	-0.080	-0.048	9.912	-0.357	-0.357	0.000	0.000	0.000	0.000
121	A	135	ALA	0	-0.022	-0.002	7.704	-0.202	-0.202	0.000	0.000	0.000	0.000
122	A	136	ILE	0	-0.057	-0.014	2.695	-0.946	-0.267	1.089	-0.291	-1.477	-0.002
123	A	137	TYR	0	-0.047	-0.029	6.974	-0.510	-0.510	0.000	0.000	0.000	0.000
124	A	138	ILE	0	0.062	0.043	9.288	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	139	ARG	1	0.916	0.953	12.879	-0.133	-0.133	0.000	0.000	0.000	0.000
126	A	140	GLN	0	-0.052	-0.051	15.666	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.025	0.022	19.129	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	142	GLN	0	0.042	0.024	12.958	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	143	ILE	0	0.011	0.010	17.497	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	144	ASP	-1	-0.830	-0.920	20.589	0.048	0.048	0.000	0.000	0.000	0.000
131	A	145	ALA	0	-0.045	-0.004	21.325	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	146	ILE	0	-0.071	-0.020	19.692	0.002	0.002	0.000	0.000	0.000	0.000
133	A	147	LEU	0	-0.073	-0.046	22.985	-0.014	-0.014	0.000	0.000	0.000	0.000

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