FMO DATABASE

FMODB ID: G6M81

Calculation Name: 4S0U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S0U

Chain ID: A

ChEMBL ID:

UniProt ID: P26718

Base Structure: X-ray

Registration Date: 2023-09-20

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1116168.83955
FMO2-HF: Nuclear repulsion	1063435.421034
FMO2-HF: Total energy	-52733.418516
FMO2-MP2: Total energy	-52879.057343

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:92:THR)

Summations of interaction energy for fragment #1(A:92:THR)

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.
0.683	2.718	-0.013	-0.958	-1.064	0.005

Interaction energy analysis for fragmet #1(A:92:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.006

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	94	SER	0	-0.043	-0.035	3.851	0.028	2.063	-0.013	-0.958	-1.064	0.005
4	A	95	TYR	0	0.014	0.007	5.804	0.344	0.344	0.000	0.000	0.000	0.000
5	A	96	CYS	0	-0.053	-0.009	9.582	0.256	0.256	0.000	0.000	0.000	0.000
6	A	97	GLY	0	0.024	0.017	12.265	0.038	0.038	0.000	0.000	0.000	0.000
7	A	98	PRO	0	-0.047	-0.034	15.660	0.012	0.012	0.000	0.000	0.000	0.000
8	A	99	CYS	0	0.018	0.012	17.869	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	100	PRO	0	0.042	0.032	20.167	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	101	LYS	1	0.971	0.974	21.978	0.337	0.337	0.000	0.000	0.000	0.000
11	A	102	ASN	0	-0.038	-0.032	21.575	0.007	0.007	0.000	0.000	0.000	0.000
12	A	103	TRP	0	-0.005	0.020	21.459	0.015	0.015	0.000	0.000	0.000	0.000
13	A	104	ILE	0	-0.001	0.010	17.375	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	106	TYR	0	-0.064	-0.066	12.660	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	107	LYS	1	0.850	0.925	12.433	0.297	0.297	0.000	0.000	0.000	0.000
16	A	108	ASN	0	0.063	0.010	12.533	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	109	ASN	0	-0.004	0.019	15.240	0.076	0.076	0.000	0.000	0.000	0.000
18	A	111	TYR	0	0.025	-0.006	18.535	0.070	0.070	0.000	0.000	0.000	0.000
19	A	112	GLN	0	0.019	0.020	21.888	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	113	PHE	0	-0.015	-0.012	22.150	0.026	0.026	0.000	0.000	0.000	0.000
21	A	114	PHE	0	0.001	0.002	26.963	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	115	ASP	-1	-0.859	-0.940	30.543	-0.197	-0.197	0.000	0.000	0.000	0.000
23	A	116	GLU	-1	-0.805	-0.878	32.938	-0.181	-0.181	0.000	0.000	0.000	0.000
24	A	117	SER	0	-0.038	-0.020	36.066	0.003	0.003	0.000	0.000	0.000	0.000
25	A	118	LYS	1	0.814	0.911	35.811	0.165	0.165	0.000	0.000	0.000	0.000
26	A	119	ASN	0	0.021	0.024	38.563	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	120	TRP	0	0.024	0.015	35.387	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	121	TYR	0	0.043	0.005	37.589	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	122	GLU	-1	-0.877	-0.941	39.113	-0.120	-0.120	0.000	0.000	0.000	0.000
30	A	123	SER	0	-0.046	-0.034	34.362	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	124	GLN	0	0.011	0.002	34.249	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	125	ALA	0	-0.014	-0.006	34.800	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	126	SER	0	-0.013	-0.015	33.616	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	127	CYS	0	-0.026	0.039	27.406	0.006	0.006	0.000	0.000	0.000	0.000
35	A	128	MET	0	0.036	0.024	31.239	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	129	SER	0	-0.102	-0.060	33.318	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	130	GLN	0	-0.050	-0.033	28.850	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	131	ASN	0	-0.076	-0.036	28.588	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	132	ALA	0	-0.043	-0.004	27.306	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	133	SER	0	0.022	0.021	28.290	0.016	0.016	0.000	0.000	0.000	0.000
41	A	134	LEU	0	0.018	-0.015	28.873	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	135	LEU	0	-0.057	-0.026	24.847	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	136	LYS	1	0.831	0.888	26.423	0.141	0.141	0.000	0.000	0.000	0.000
44	A	137	VAL	0	-0.008	-0.016	25.425	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	138	TYR	0	-0.091	-0.088	19.168	0.005	0.005	0.000	0.000	0.000	0.000
46	A	139	SER	0	0.015	-0.018	21.017	0.012	0.012	0.000	0.000	0.000	0.000
47	A	140	LYS	1	0.859	0.943	22.348	0.018	0.018	0.000	0.000	0.000	0.000
48	A	141	GLU	-1	-0.864	-0.916	18.387	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	142	ASP	-1	-0.796	-0.884	16.269	-0.233	-0.233	0.000	0.000	0.000	0.000
50	A	143	GLN	0	0.053	0.002	17.311	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	144	ASP	-1	-0.719	-0.821	16.208	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	145	LEU	0	-0.016	0.002	15.394	0.024	0.024	0.000	0.000	0.000	0.000
53	A	146	LEU	0	0.040	0.031	18.843	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	147	LYS	1	0.803	0.891	18.744	0.156	0.156	0.000	0.000	0.000	0.000
55	A	148	LEU	0	-0.013	-0.001	19.723	0.019	0.019	0.000	0.000	0.000	0.000
56	A	149	VAL	0	-0.014	0.013	23.228	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	150	LYS	1	0.976	0.988	25.479	0.184	0.184	0.000	0.000	0.000	0.000
58	A	151	SER	0	-0.010	-0.011	28.746	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	152	TYR	0	-0.009	-0.003	31.407	0.003	0.003	0.000	0.000	0.000	0.000
60	A	153	HIS	0	0.021	0.020	29.248	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	154	TRP	0	-0.058	-0.021	32.398	0.005	0.005	0.000	0.000	0.000	0.000
62	A	155	MET	0	-0.034	-0.001	29.911	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	156	GLY	0	0.047	0.025	30.926	0.009	0.009	0.000	0.000	0.000	0.000
64	A	157	LEU	0	-0.090	-0.038	32.655	0.007	0.007	0.000	0.000	0.000	0.000
65	A	158	VAL	0	0.036	0.008	34.492	0.000	0.000	0.000	0.000	0.000	0.000
66	A	159	HIS	0	-0.049	-0.024	38.323	0.006	0.006	0.000	0.000	0.000	0.000
67	A	160	ILE	0	0.017	0.007	41.232	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	161	PRO	0	0.063	0.030	43.967	0.004	0.004	0.000	0.000	0.000	0.000
69	A	162	THR	0	-0.068	-0.034	47.253	0.002	0.002	0.000	0.000	0.000	0.000
70	A	163	ASN	0	-0.016	-0.006	44.084	0.001	0.001	0.000	0.000	0.000	0.000
71	A	164	GLY	0	0.017	0.025	45.239	0.003	0.003	0.000	0.000	0.000	0.000
72	A	165	SER	0	-0.095	-0.049	40.896	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	166	TRP	0	0.053	0.013	37.206	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	167	GLN	0	-0.002	-0.009	35.662	0.000	0.000	0.000	0.000	0.000	0.000
75	A	168	TRP	0	0.033	0.020	29.965	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	169	GLU	-1	-0.762	-0.893	32.194	-0.147	-0.147	0.000	0.000	0.000	0.000
77	A	170	ASP	-1	-0.791	-0.834	30.419	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	171	GLY	0	0.019	0.017	33.881	0.006	0.006	0.000	0.000	0.000	0.000
79	A	172	SER	0	-0.101	-0.072	31.770	0.007	0.007	0.000	0.000	0.000	0.000
80	A	173	ILE	0	0.028	-0.004	34.075	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	174	LEU	0	-0.036	-0.009	31.363	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	175	SER	0	-0.005	-0.001	29.960	0.008	0.008	0.000	0.000	0.000	0.000
83	A	176	PRO	0	0.048	0.001	31.704	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	177	ASN	0	-0.005	-0.006	28.666	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	178	LEU	0	0.015	0.038	26.177	0.000	0.000	0.000	0.000	0.000	0.000
86	A	179	LEU	0	-0.005	-0.011	28.347	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	180	THR	0	-0.054	-0.022	31.019	0.011	0.011	0.000	0.000	0.000	0.000
88	A	181	ILE	0	0.010	0.007	33.770	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	182	ILE	0	-0.069	-0.033	36.402	0.006	0.006	0.000	0.000	0.000	0.000
90	A	183	GLU	-1	-0.733	-0.865	38.923	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	184	MET	0	-0.021	-0.018	41.429	0.001	0.001	0.000	0.000	0.000	0.000
92	A	185	GLN	0	-0.065	-0.032	44.411	0.002	0.002	0.000	0.000	0.000	0.000
93	A	186	LYS	1	0.827	0.898	44.505	0.058	0.058	0.000	0.000	0.000	0.000
94	A	187	GLY	0	0.030	0.026	44.756	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	188	ASP	-1	-0.842	-0.919	42.749	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	189	CYS	0	-0.015	0.018	38.534	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	190	ALA	0	0.031	0.014	34.788	0.003	0.003	0.000	0.000	0.000	0.000
98	A	191	LEU	0	0.013	0.008	34.323	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	192	TYR	0	-0.026	-0.045	25.609	0.012	0.012	0.000	0.000	0.000	0.000
100	A	193	ALA	0	0.007	-0.006	30.422	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	194	SER	0	-0.047	-0.031	26.612	0.009	0.009	0.000	0.000	0.000	0.000
102	A	195	SER	0	-0.030	-0.026	26.560	0.014	0.014	0.000	0.000	0.000	0.000
103	A	196	PHE	0	-0.007	0.013	22.202	0.015	0.015	0.000	0.000	0.000	0.000
104	A	197	LYS	1	0.913	0.962	28.126	0.084	0.084	0.000	0.000	0.000	0.000
105	A	198	GLY	0	0.062	0.017	31.497	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	199	TYR	0	-0.001	0.009	34.064	0.010	0.010	0.000	0.000	0.000	0.000
107	A	200	ILE	0	-0.017	0.005	37.198	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	201	GLU	-1	-0.796	-0.901	39.866	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	202	ASN	0	0.004	0.016	41.700	0.000	0.000	0.000	0.000	0.000	0.000
110	A	204	SER	0	-0.024	-0.030	42.022	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	205	THR	0	-0.027	-0.037	41.776	0.000	0.000	0.000	0.000	0.000	0.000
112	A	206	PRO	0	-0.008	-0.016	40.637	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	207	ASN	0	-0.027	-0.009	36.339	0.004	0.004	0.000	0.000	0.000	0.000
114	A	208	THR	0	0.027	0.017	32.194	0.001	0.001	0.000	0.000	0.000	0.000
115	A	209	TYR	0	-0.033	-0.038	31.718	0.008	0.008	0.000	0.000	0.000	0.000
116	A	210	ILE	0	-0.005	0.001	25.579	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	212	MET	0	-0.052	-0.016	21.988	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	213	GLN	0	-0.015	-0.015	23.122	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	214	ARG	1	0.874	0.926	19.324	0.208	0.208	0.000	0.000	0.000	0.000
120	A	215	THR	0	0.023	0.027	17.065	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:THR)