FMO DATABASE

FMODB ID: LZ1M9

Calculation Name: 3TUF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TUF

Chain ID: B

ChEMBL ID:

UniProt ID: P71044

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	OptH
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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1480702.239892
FMO2-HF: Nuclear repulsion	1420337.215781
FMO2-HF: Total energy	-60365.024111
FMO2-MP2: Total energy	-60541.254633

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(B:75:SER)

Summations of interaction energy for fragment #1(B:75: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.
3.152	-3.047	24.526	-11.322	-7.003	-0.006

Interaction energy analysis for fragmet #1(B:75:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.079 / q_NPA : -0.028

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	B	77	GLU	-1	-0.815	-0.879	3.020	-1.278	1.739	0.058	-1.144	-1.931	-0.001
4	B	78	ASN	0	-0.001	-0.016	4.999	1.859	1.951	-0.001	-0.008	-0.082	0.000
5	B	79	VAL	0	0.008	0.021	7.739	-0.076	-0.076	0.000	0.000	0.000	0.000
6	B	80	ALA	0	0.054	0.037	9.207	-0.298	-0.298	0.000	0.000	0.000	0.000
7	B	81	MET	0	0.044	-0.006	11.953	0.068	0.068	0.000	0.000	0.000	0.000
8	B	82	PRO	0	0.015	0.035	14.604	-0.029	-0.029	0.000	0.000	0.000	0.000
9	B	83	VAL	0	-0.024	-0.022	15.557	-0.068	-0.068	0.000	0.000	0.000	0.000
10	B	84	VAL	0	-0.011	0.005	17.291	0.001	0.001	0.000	0.000	0.000	0.000
11	B	85	ASP	-1	-0.892	-0.957	19.294	0.124	0.124	0.000	0.000	0.000	0.000
12	B	86	SER	0	-0.045	-0.046	18.943	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	87	GLU	-1	-0.935	-0.961	20.996	0.196	0.196	0.000	0.000	0.000	0.000
14	B	88	ASN	0	-0.032	0.010	24.242	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	89	VAL	0	-0.054	-0.023	22.317	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	90	SER	0	-0.038	-0.015	24.860	0.009	0.009	0.000	0.000	0.000	0.000
17	B	91	VAL	0	-0.015	-0.022	21.932	0.006	0.006	0.000	0.000	0.000	0.000
18	B	92	VAL	0	-0.004	-0.008	24.628	-0.015	-0.015	0.000	0.000	0.000	0.000
19	B	93	LYS	1	0.851	0.936	25.735	-0.261	-0.261	0.000	0.000	0.000	0.000
20	B	94	LYS	1	0.969	1.001	23.562	-0.288	-0.288	0.000	0.000	0.000	0.000
21	B	95	PHE	0	0.011	0.019	19.547	-0.016	-0.016	0.000	0.000	0.000	0.000
22	B	96	TYR	0	-0.018	-0.018	22.963	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	97	GLU	-1	-0.847	-0.915	22.179	0.541	0.541	0.000	0.000	0.000	0.000
24	B	98	THR	0	-0.072	-0.059	25.841	-0.031	-0.031	0.000	0.000	0.000	0.000
25	B	99	ASP	-1	-0.938	-0.966	26.878	0.328	0.328	0.000	0.000	0.000	0.000
26	B	100	ALA	0	0.047	0.047	28.093	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	101	ALA	0	0.004	-0.014	29.957	-0.018	-0.018	0.000	0.000	0.000	0.000
28	B	102	LYS	1	0.909	0.931	32.881	-0.147	-0.147	0.000	0.000	0.000	0.000
29	B	103	GLU	-1	-0.823	-0.912	34.800	0.173	0.173	0.000	0.000	0.000	0.000
30	B	104	GLU	-1	-0.961	-0.982	29.654	0.274	0.274	0.000	0.000	0.000	0.000
31	B	105	LYS	1	0.823	0.932	30.220	-0.222	-0.222	0.000	0.000	0.000	0.000
32	B	106	GLU	-1	-0.901	-0.964	31.469	0.175	0.175	0.000	0.000	0.000	0.000
33	B	107	ALA	0	-0.005	0.010	31.605	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	108	ALA	0	-0.041	-0.006	27.034	0.009	0.009	0.000	0.000	0.000	0.000
35	B	109	LEU	0	-0.025	-0.030	28.311	0.016	0.016	0.000	0.000	0.000	0.000
36	B	110	VAL	0	-0.011	-0.008	27.152	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	111	THR	0	-0.009	-0.012	30.280	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	112	TYR	0	0.038	0.032	33.466	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	113	ASN	0	0.001	-0.007	34.899	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	114	ASN	0	-0.034	-0.022	38.609	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	115	THR	0	-0.036	-0.017	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	116	TYR	0	0.039	0.022	33.843	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	117	SER	0	-0.028	-0.005	28.413	0.005	0.005	0.000	0.000	0.000	0.000
44	B	118	LEU	0	0.006	0.005	26.650	0.002	0.002	0.000	0.000	0.000	0.000
45	B	119	SER	0	0.045	0.029	24.444	0.009	0.009	0.000	0.000	0.000	0.000
46	B	120	LYS	1	0.931	0.952	20.736	-0.405	-0.405	0.000	0.000	0.000	0.000
47	B	121	GLY	0	0.017	-0.001	19.379	0.077	0.077	0.000	0.000	0.000	0.000
48	B	122	ILE	0	-0.056	-0.022	17.969	-0.035	-0.035	0.000	0.000	0.000	0.000
49	B	123	ASP	-1	-0.766	-0.837	21.219	0.312	0.312	0.000	0.000	0.000	0.000
50	B	124	LEU	0	-0.024	-0.002	19.245	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	125	ALA	0	0.096	0.027	23.665	-0.015	-0.015	0.000	0.000	0.000	0.000
52	B	126	GLU	-1	-0.790	-0.882	26.881	0.130	0.130	0.000	0.000	0.000	0.000
53	B	127	LYS	1	0.906	0.965	28.391	-0.117	-0.117	0.000	0.000	0.000	0.000
54	B	128	ASP	-1	-0.964	-0.998	31.597	0.102	0.102	0.000	0.000	0.000	0.000
55	B	129	GLY	0	-0.028	-0.005	30.824	-0.007	-0.007	0.000	0.000	0.000	0.000
56	B	130	LYS	1	0.865	0.917	30.970	-0.095	-0.095	0.000	0.000	0.000	0.000
57	B	131	ASP	-1	-0.839	-0.912	28.362	0.109	0.109	0.000	0.000	0.000	0.000
58	B	132	PHE	0	-0.060	-0.029	21.975	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	133	ASP	-1	-0.902	-0.952	21.642	0.080	0.080	0.000	0.000	0.000	0.000
60	B	134	VAL	0	0.043	0.012	17.671	0.023	0.023	0.000	0.000	0.000	0.000
61	B	135	SER	0	-0.059	-0.039	15.088	-0.048	-0.048	0.000	0.000	0.000	0.000
62	B	136	ALA	0	-0.005	0.015	11.012	0.084	0.084	0.000	0.000	0.000	0.000
63	B	137	SER	0	0.011	0.012	10.752	0.054	0.054	0.000	0.000	0.000	0.000
64	B	138	LEU	0	0.027	0.012	4.840	0.225	0.293	-0.001	-0.005	-0.061	0.000
65	B	139	SER	0	-0.023	-0.021	5.402	-0.227	-0.227	0.000	0.000	0.000	0.000
66	B	140	GLY	0	-0.014	0.012	6.044	0.287	0.287	0.000	0.000	0.000	0.000
67	B	141	THR	0	-0.073	-0.039	8.264	-0.174	-0.174	0.000	0.000	0.000	0.000
68	B	142	VAL	0	0.014	0.019	11.683	0.123	0.123	0.000	0.000	0.000	0.000
69	B	143	VAL	0	0.014	0.010	13.576	-0.064	-0.064	0.000	0.000	0.000	0.000
70	B	144	LYS	1	0.948	0.975	16.029	-0.203	-0.203	0.000	0.000	0.000	0.000
71	B	145	ALA	0	0.038	0.006	18.544	0.023	0.023	0.000	0.000	0.000	0.000
72	B	146	GLU	-1	-0.970	-0.973	21.119	0.069	0.069	0.000	0.000	0.000	0.000
73	B	147	LYS	1	0.893	0.981	24.658	-0.073	-0.073	0.000	0.000	0.000	0.000
74	B	148	ASP	-1	-0.779	-0.883	26.740	0.133	0.133	0.000	0.000	0.000	0.000
75	B	149	PRO	0	-0.093	-0.063	28.606	0.001	0.001	0.000	0.000	0.000	0.000
76	B	150	VAL	0	-0.010	-0.016	30.058	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	151	LEU	0	-0.034	-0.031	24.479	0.007	0.007	0.000	0.000	0.000	0.000
78	B	152	GLY	0	0.087	0.045	26.508	0.011	0.011	0.000	0.000	0.000	0.000
79	B	153	TYR	0	-0.038	-0.032	23.691	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	154	VAL	0	-0.033	-0.012	20.251	0.029	0.029	0.000	0.000	0.000	0.000
81	B	155	VAL	0	-0.003	-0.019	16.093	-0.033	-0.033	0.000	0.000	0.000	0.000
82	B	156	GLU	-1	-0.955	-0.975	14.643	0.422	0.422	0.000	0.000	0.000	0.000
83	B	157	VAL	0	-0.059	-0.026	9.804	-0.113	-0.113	0.000	0.000	0.000	0.000
84	B	158	GLU	-1	-0.876	-0.932	9.333	0.322	0.322	0.000	0.000	0.000	0.000
85	B	159	HIS	0	-0.029	0.025	4.741	-0.127	-0.086	-0.001	0.000	-0.040	0.000
86	B	160	ALA	0	-0.014	-0.007	2.870	-1.347	-0.734	0.079	-0.221	-0.472	-0.001
87	B	161	ASP	-1	-0.884	-0.945	4.233	1.970	2.151	-0.001	-0.027	-0.152	0.000
88	B	162	GLY	0	0.009	0.002	7.018	0.341	0.341	0.000	0.000	0.000	0.000
89	B	163	LEU	0	-0.011	0.006	5.636	-0.030	-0.030	0.000	0.000	0.000	0.000
90	B	164	SER	0	-0.038	-0.025	8.656	-0.190	-0.190	0.000	0.000	0.000	0.000
91	B	165	THR	0	0.037	-0.030	10.235	0.013	0.013	0.000	0.000	0.000	0.000
92	B	166	VAL	0	-0.052	-0.020	12.357	-0.143	-0.143	0.000	0.000	0.000	0.000
93	B	167	TYR	0	0.011	-0.009	11.822	0.028	0.028	0.000	0.000	0.000	0.000
94	B	168	GLN	0	-0.013	-0.011	18.373	-0.048	-0.048	0.000	0.000	0.000	0.000
95	B	169	SER	0	0.028	0.015	21.950	0.013	0.013	0.000	0.000	0.000	0.000
96	B	170	LEU	0	-0.033	0.006	20.022	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	171	SER	0	-0.061	-0.066	24.637	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	172	GLU	-1	-0.967	-0.998	25.545	0.036	0.036	0.000	0.000	0.000	0.000
99	B	173	VAL	0	-0.009	-0.005	21.144	0.023	0.023	0.000	0.000	0.000	0.000
100	B	174	SER	0	-0.078	-0.036	20.383	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	175	VAL	0	-0.065	-0.024	16.446	-0.021	-0.021	0.000	0.000	0.000	0.000
102	B	176	GLU	-1	-0.938	-0.979	19.595	-0.058	-0.058	0.000	0.000	0.000	0.000
103	B	177	GLN	0	-0.038	-0.032	18.660	-0.031	-0.031	0.000	0.000	0.000	0.000
104	B	178	GLY	0	-0.002	0.004	16.985	-0.018	-0.018	0.000	0.000	0.000	0.000
105	B	179	ASP	-1	-0.811	-0.894	16.451	-0.201	-0.201	0.000	0.000	0.000	0.000
106	B	180	LYS	1	0.889	0.951	11.597	0.578	0.578	0.000	0.000	0.000	0.000
107	B	181	VAL	0	-0.021	-0.006	10.781	0.017	0.017	0.000	0.000	0.000	0.000
108	B	182	LYS	1	0.933	0.948	9.251	0.213	0.213	0.000	0.000	0.000	0.000
109	B	183	GLN	0	-0.011	-0.032	7.691	-0.128	-0.128	0.000	0.000	0.000	0.000
110	B	184	ASN	0	-0.022	-0.031	9.641	-0.117	-0.117	0.000	0.000	0.000	0.000
111	B	185	GLN	0	-0.033	-0.003	12.843	-0.110	-0.110	0.000	0.000	0.000	0.000
112	B	186	VAL	0	0.022	-0.002	14.788	0.056	0.056	0.000	0.000	0.000	0.000
113	B	187	ILE	0	-0.042	-0.033	14.761	-0.040	-0.040	0.000	0.000	0.000	0.000
114	B	188	GLY	0	0.046	0.022	18.103	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	189	LYS	1	0.872	0.962	21.415	-0.067	-0.067	0.000	0.000	0.000	0.000
116	B	190	SER	0	-0.017	-0.039	24.189	0.003	0.003	0.000	0.000	0.000	0.000
117	B	191	GLY	0	0.115	0.087	25.238	-0.023	-0.023	0.000	0.000	0.000	0.000
118	B	192	LYS	1	0.919	0.965	28.081	-0.098	-0.098	0.000	0.000	0.000	0.000
119	B	193	ASN	0	0.028	0.016	26.964	-0.018	-0.018	0.000	0.000	0.000	0.000
120	B	194	LEU	0	-0.065	-0.023	30.749	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	195	TYR	0	-0.036	-0.017	26.700	0.007	0.007	0.000	0.000	0.000	0.000
122	B	196	SER	0	0.035	0.015	27.676	0.000	0.000	0.000	0.000	0.000	0.000
123	B	197	GLU	-1	-0.921	-0.964	30.727	0.123	0.123	0.000	0.000	0.000	0.000
124	B	198	ASP	-1	-0.947	-0.982	32.030	0.197	0.197	0.000	0.000	0.000	0.000
125	B	199	SER	0	-0.013	-0.012	27.873	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	200	GLY	0	-0.032	-0.019	29.536	0.003	0.003	0.000	0.000	0.000	0.000
127	B	201	ASN	0	-0.105	0.007	28.712	0.016	0.016	0.000	0.000	0.000	0.000
128	B	202	HIS	0	0.004	-0.019	24.805	0.019	0.019	0.000	0.000	0.000	0.000
129	B	203	VAL	0	0.039	0.020	19.916	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	204	HIS	1	0.761	0.855	21.220	-0.355	-0.355	0.000	0.000	0.000	0.000
131	B	205	PHE	0	0.013	-0.018	12.534	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	206	GLU	-1	-0.811	-0.895	16.441	0.467	0.467	0.000	0.000	0.000	0.000
133	B	207	ILE	0	0.055	0.075	10.515	0.042	0.042	0.000	0.000	0.000	0.000
134	B	208	ARG	1	0.824	0.900	12.315	-0.670	-0.670	0.000	0.000	0.000	0.000
135	B	209	LYS	1	0.915	0.973	9.239	-1.114	-1.114	0.000	0.000	0.000	0.000
136	B	210	ASP	-1	-0.891	-0.961	12.120	0.586	0.586	0.000	0.000	0.000	0.000
137	B	211	GLY	0	0.005	0.013	14.122	-0.095	-0.095	0.000	0.000	0.000	0.000
138	B	212	VAL	0	-0.066	-0.040	16.128	-0.057	-0.057	0.000	0.000	0.000	0.000
139	B	213	ALA	0	-0.047	-0.009	15.733	0.109	0.109	0.000	0.000	0.000	0.000
140	B	214	MET	0	-0.019	-0.005	14.013	0.000	0.000	0.000	0.000	0.000	0.000
141	B	215	ASN	0	0.029	-0.007	16.926	0.024	0.024	0.000	0.000	0.000	0.000
142	B	216	PRO	0	0.071	0.007	15.075	0.094	0.094	0.000	0.000	0.000	0.000
143	B	217	LEU	0	-0.015	-0.007	15.093	0.098	0.098	0.000	0.000	0.000	0.000
144	B	218	ASN	0	-0.047	-0.013	15.604	-0.064	-0.064	0.000	0.000	0.000	0.000
145	B	219	PHE	0	-0.006	-0.046	10.818	0.035	0.035	0.000	0.000	0.000	0.000
146	B	220	MET	0	0.009	0.035	11.370	0.193	0.193	0.000	0.000	0.000	0.000
147	B	221	ASP	-1	-0.922	-0.961	11.843	0.605	0.605	0.000	0.000	0.000	0.000
148	B	222	LYS	1	0.792	0.907	10.390	-1.075	-1.075	0.000	0.000	0.000	0.000
149	B	223	PRO	0	0.016	-0.010	6.695	0.260	0.260	0.000	0.000	0.000	0.000
150	B	224	VAL	0	0.047	0.066	1.877	3.631	-6.711	24.394	-9.899	-4.153	-0.004
151	B	225	SER	0	0.026	0.002	4.420	-1.089	-0.958	-0.001	-0.018	-0.112	0.000
152	B	226	SER	0	-0.143	-0.067	6.077	-0.746	-0.746	0.000	0.000	0.000	0.000
153	B	227	ILE	0	0.062	0.036	7.867	-0.496	-0.496	0.000	0.000	0.000	0.000
154	B	228	GLU	-1	-0.867	-0.935	7.218	1.405	1.405	0.000	0.000	0.000	0.000
155	B	229	LYS	1	0.893	0.949	9.446	-1.273	-1.273	0.000	0.000	0.000	0.000
156	B	230	ALA	0	-0.024	-0.007	12.169	-0.215	-0.215	0.000	0.000	0.000	0.000
157	B	231	ALA	0	0.045	0.033	13.960	0.087	0.087	0.000	0.000	0.000	0.000
158	B	232	THR	0	-0.049	-0.027	16.105	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:75:SER)