FMO DATABASE

FMODB ID: 6615Z

Calculation Name: 3TUF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TUF

Chain ID: A

ChEMBL ID:

UniProt ID: P71044

Base Structure: X-ray

Registration Date: 2023-06-20

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-846120.621098
FMO2-HF: Nuclear repulsion	801329.862934
FMO2-HF: Total energy	-44790.758164
FMO2-MP2: Total energy	-44921.997806

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:103:ASP)

Summations of interaction energy for fragment #1(A:103:ASP)

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.
57.796	62.684	0.181	-2.209	-2.86	0.014

Interaction energy analysis for fragmet #1(A:103:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.909 / q_NPA : -0.964

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	105	LEU	0	0.028	0.034	3.245	-5.554	-1.012	0.183	-2.160	-2.565	0.014
4	A	106	PHE	0	-0.021	-0.015	4.921	-7.901	-7.809	-0.001	-0.007	-0.084	0.000
5	A	107	THR	0	-0.078	-0.078	6.681	-2.680	-2.680	0.000	0.000	0.000	0.000
6	A	108	THR	0	-0.008	-0.005	4.003	-4.835	-4.581	-0.001	-0.042	-0.211	0.000
7	A	109	TYR	0	0.042	0.022	6.694	-5.220	-5.220	0.000	0.000	0.000	0.000
8	A	110	ARG	1	0.760	0.836	9.171	-26.313	-26.313	0.000	0.000	0.000	0.000
9	A	111	LEU	0	-0.049	-0.016	8.827	-2.712	-2.712	0.000	0.000	0.000	0.000
10	A	112	ASP	-1	-0.878	-0.940	9.045	30.598	30.598	0.000	0.000	0.000	0.000
11	A	113	LEU	0	-0.044	-0.014	12.047	-2.105	-2.105	0.000	0.000	0.000	0.000
12	A	114	GLU	-1	-0.764	-0.869	14.666	14.550	14.550	0.000	0.000	0.000	0.000
13	A	115	ASP	-1	-0.834	-0.889	14.894	17.249	17.249	0.000	0.000	0.000	0.000
14	A	116	ALA	0	-0.007	-0.011	16.199	-1.251	-1.251	0.000	0.000	0.000	0.000
15	A	117	ARG	1	0.758	0.818	18.009	-16.832	-16.832	0.000	0.000	0.000	0.000
16	A	118	SER	0	-0.072	-0.049	19.675	-1.206	-1.206	0.000	0.000	0.000	0.000
17	A	119	LYS	1	0.848	0.928	17.817	-17.570	-17.570	0.000	0.000	0.000	0.000
18	A	120	GLH	0	-0.019	-0.024	21.738	-0.871	-0.871	0.000	0.000	0.000	0.000
19	A	121	ARG	1	0.760	0.847	20.723	-15.115	-15.115	0.000	0.000	0.000	0.000
20	A	122	GLU	-1	-0.967	-0.975	25.098	11.832	11.832	0.000	0.000	0.000	0.000
21	A	123	GLU	-1	-0.922	-0.972	24.798	12.302	12.302	0.000	0.000	0.000	0.000
22	A	124	LEU	0	-0.030	-0.020	27.476	-0.514	-0.514	0.000	0.000	0.000	0.000
23	A	125	ASN	0	0.017	0.000	30.023	-0.607	-0.607	0.000	0.000	0.000	0.000
24	A	126	ALA	0	-0.001	0.013	31.259	-0.416	-0.416	0.000	0.000	0.000	0.000
25	A	127	ILE	0	-0.023	-0.012	31.737	-0.375	-0.375	0.000	0.000	0.000	0.000
26	A	128	VAL	0	-0.044	-0.032	34.488	-0.337	-0.337	0.000	0.000	0.000	0.000
27	A	129	SER	0	-0.060	-0.041	35.320	-0.331	-0.331	0.000	0.000	0.000	0.000
28	A	130	SER	0	-0.041	-0.015	37.069	-0.171	-0.171	0.000	0.000	0.000	0.000
29	A	131	ASP	-1	-0.925	-0.962	38.886	7.342	7.342	0.000	0.000	0.000	0.000
30	A	132	ASP	-1	-0.936	-0.960	40.399	7.763	7.763	0.000	0.000	0.000	0.000
31	A	133	ALA	0	-0.005	0.028	38.377	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	134	THR	0	-0.021	-0.059	40.436	-0.204	-0.204	0.000	0.000	0.000	0.000
33	A	135	ALA	0	0.017	-0.007	41.484	0.149	0.149	0.000	0.000	0.000	0.000
34	A	136	LYS	1	0.845	0.920	40.215	-7.886	-7.886	0.000	0.000	0.000	0.000
35	A	137	GLU	-1	-0.799	-0.865	37.659	8.331	8.331	0.000	0.000	0.000	0.000
36	A	138	LYS	1	0.819	0.900	36.999	-7.630	-7.630	0.000	0.000	0.000	0.000
37	A	139	SER	0	-0.040	-0.014	37.507	0.086	0.086	0.000	0.000	0.000	0.000
38	A	140	GLU	-1	-0.812	-0.895	35.507	8.971	8.971	0.000	0.000	0.000	0.000
39	A	141	ALA	0	-0.022	-0.004	32.972	0.324	0.324	0.000	0.000	0.000	0.000
40	A	142	TYR	0	0.043	0.020	32.552	0.332	0.332	0.000	0.000	0.000	0.000
41	A	143	ASP	-1	-0.866	-0.938	33.673	8.823	8.823	0.000	0.000	0.000	0.000
42	A	144	LYS	1	0.837	0.910	29.794	-9.493	-9.493	0.000	0.000	0.000	0.000
43	A	145	MET	0	0.019	0.025	29.047	0.366	0.366	0.000	0.000	0.000	0.000
44	A	146	THR	0	-0.027	-0.021	29.301	0.265	0.265	0.000	0.000	0.000	0.000
45	A	147	ALA	0	-0.004	-0.003	29.955	0.177	0.177	0.000	0.000	0.000	0.000
46	A	148	LEU	0	0.017	0.002	23.147	0.276	0.276	0.000	0.000	0.000	0.000
47	A	149	SER	0	-0.038	-0.015	25.586	0.448	0.448	0.000	0.000	0.000	0.000
48	A	150	GLU	-1	-0.907	-0.957	27.229	10.487	10.487	0.000	0.000	0.000	0.000
49	A	151	VAL	0	-0.049	0.003	22.531	0.181	0.181	0.000	0.000	0.000	0.000
50	A	152	GLU	-1	-0.772	-0.859	21.649	15.290	15.290	0.000	0.000	0.000	0.000
51	A	153	GLY	0	-0.013	-0.005	23.381	0.307	0.307	0.000	0.000	0.000	0.000
52	A	154	THR	0	-0.047	-0.042	24.456	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	155	GLU	-1	-0.755	-0.856	19.596	16.229	16.229	0.000	0.000	0.000	0.000
54	A	156	LYS	1	0.861	0.928	19.652	-14.960	-14.960	0.000	0.000	0.000	0.000
55	A	157	GLN	0	-0.014	0.007	21.935	-0.145	-0.145	0.000	0.000	0.000	0.000
56	A	158	LEU	0	0.003	0.000	22.103	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	159	GLU	-1	-0.737	-0.854	16.021	19.570	19.570	0.000	0.000	0.000	0.000
58	A	160	THR	0	-0.051	-0.031	20.205	0.171	0.171	0.000	0.000	0.000	0.000
59	A	161	LEU	0	-0.006	-0.003	22.748	-0.220	-0.220	0.000	0.000	0.000	0.000
60	A	162	ILE	0	0.018	0.019	19.962	-0.298	-0.298	0.000	0.000	0.000	0.000
61	A	163	LYS	1	0.798	0.894	16.568	-18.235	-18.235	0.000	0.000	0.000	0.000
62	A	164	THR	0	-0.078	-0.047	21.742	-0.483	-0.483	0.000	0.000	0.000	0.000
63	A	165	GLN	0	-0.089	-0.046	24.684	-0.678	-0.678	0.000	0.000	0.000	0.000
64	A	166	GLY	0	-0.036	-0.007	24.211	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	167	TYR	0	-0.049	-0.034	19.023	0.202	0.202	0.000	0.000	0.000	0.000
66	A	168	GLU	-1	-0.823	-0.900	13.546	22.832	22.832	0.000	0.000	0.000	0.000
67	A	169	ASP	-1	-0.706	-0.835	13.128	22.106	22.106	0.000	0.000	0.000	0.000
68	A	170	ALA	0	-0.054	-0.031	15.788	0.023	0.023	0.000	0.000	0.000	0.000
69	A	171	LEU	0	0.010	0.024	11.015	-0.419	-0.419	0.000	0.000	0.000	0.000
70	A	172	VAL	0	-0.025	-0.030	15.083	-0.592	-0.592	0.000	0.000	0.000	0.000
71	A	173	ASN	0	0.005	0.018	16.674	-0.347	-0.347	0.000	0.000	0.000	0.000
72	A	174	ALA	0	-0.020	-0.040	18.466	-0.312	-0.312	0.000	0.000	0.000	0.000
73	A	175	GLU	-1	-0.762	-0.841	20.105	14.838	14.838	0.000	0.000	0.000	0.000
74	A	176	GLY	0	0.029	0.016	22.046	-0.659	-0.659	0.000	0.000	0.000	0.000
75	A	177	ASP	-1	-0.917	-0.965	23.770	11.938	11.938	0.000	0.000	0.000	0.000
76	A	178	LYS	1	0.796	0.898	19.508	-16.199	-16.199	0.000	0.000	0.000	0.000
77	A	179	ILE	0	-0.016	0.011	21.640	0.511	0.511	0.000	0.000	0.000	0.000
78	A	180	ASN	0	-0.004	-0.001	16.959	0.062	0.062	0.000	0.000	0.000	0.000
79	A	181	ILE	0	0.054	0.032	17.655	0.471	0.471	0.000	0.000	0.000	0.000
80	A	182	THR	0	-0.043	-0.024	11.776	0.493	0.493	0.000	0.000	0.000	0.000
81	A	183	VAL	0	0.001	-0.001	14.944	0.131	0.131	0.000	0.000	0.000	0.000
82	A	184	LYS	1	0.854	0.943	10.156	-26.561	-26.561	0.000	0.000	0.000	0.000
83	A	185	SER	0	-0.020	-0.045	14.654	-2.013	-2.013	0.000	0.000	0.000	0.000
84	A	186	ASP	-1	-0.796	-0.843	15.101	19.726	19.726	0.000	0.000	0.000	0.000
85	A	187	LYS	1	0.887	0.949	17.233	-13.817	-13.817	0.000	0.000	0.000	0.000
86	A	188	HIS	0	0.078	0.049	19.498	-0.193	-0.193	0.000	0.000	0.000	0.000
87	A	189	SER	0	-0.005	-0.018	21.540	-0.413	-0.413	0.000	0.000	0.000	0.000
88	A	190	LYS	1	1.008	0.993	24.731	-10.870	-10.870	0.000	0.000	0.000	0.000
89	A	191	SER	0	0.019	0.022	27.121	0.097	0.097	0.000	0.000	0.000	0.000
90	A	192	LYS	1	0.894	0.949	21.423	-14.455	-14.455	0.000	0.000	0.000	0.000
91	A	193	ALA	0	0.015	0.012	23.522	0.183	0.183	0.000	0.000	0.000	0.000
92	A	194	THR	0	-0.022	-0.022	24.459	0.037	0.037	0.000	0.000	0.000	0.000
93	A	195	ALA	0	0.001	0.003	26.764	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	196	ILE	0	-0.016	0.006	20.707	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	197	ILE	0	0.040	0.011	24.751	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	198	ASP	-1	-0.887	-0.946	26.445	10.161	10.161	0.000	0.000	0.000	0.000
97	A	199	LEU	0	-0.036	-0.013	25.305	-0.326	-0.326	0.000	0.000	0.000	0.000
98	A	200	VAL	0	-0.007	0.010	25.180	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	201	ALA	0	0.044	0.022	27.906	-0.419	-0.419	0.000	0.000	0.000	0.000
100	A	202	LYS	1	0.895	0.929	30.899	-8.785	-8.785	0.000	0.000	0.000	0.000
101	A	203	GLU	-1	-0.814	-0.904	33.442	9.214	9.214	0.000	0.000	0.000	0.000
102	A	204	ILE	0	0.039	0.018	27.004	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	205	LYS	1	0.825	0.914	29.083	-10.669	-10.669	0.000	0.000	0.000	0.000
104	A	206	THR	0	-0.090	-0.044	30.818	-0.211	-0.211	0.000	0.000	0.000	0.000
105	A	207	MET	0	-0.074	-0.039	31.976	-0.266	-0.266	0.000	0.000	0.000	0.000
106	A	208	LYS	1	0.834	0.933	25.622	-12.314	-12.314	0.000	0.000	0.000	0.000
107	A	209	ASP	-1	-0.858	-0.927	24.315	12.960	12.960	0.000	0.000	0.000	0.000
108	A	210	VAL	0	-0.029	-0.027	23.766	0.293	0.293	0.000	0.000	0.000	0.000
109	A	211	ALA	0	-0.024	-0.001	19.917	-0.178	-0.178	0.000	0.000	0.000	0.000
110	A	212	VAL	0	0.012	-0.008	19.118	0.269	0.269	0.000	0.000	0.000	0.000
111	A	213	THR	0	-0.023	-0.002	13.095	-1.074	-1.074	0.000	0.000	0.000	0.000
112	A	214	PHE	0	-0.050	-0.041	15.936	-0.339	-0.339	0.000	0.000	0.000	0.000
113	A	215	GLU	-1	-0.859	-0.925	8.979	32.624	32.624	0.000	0.000	0.000	0.000
114	A	216	PRO	0	-0.043	-0.026	10.285	-1.860	-1.860	0.000	0.000	0.000	0.000
115	A	217	SER	0	-0.098	-0.085	11.186	3.011	3.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:ASP)