FMO DATABASE

FMODB ID: 943N2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1482182.622744
FMO2-HF: Nuclear repulsion	1421815.613538
FMO2-HF: Total energy	-60367.009206
FMO2-MP2: Total energy	-60543.107845

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.
-7.103	-6.708	13.391	-6.95	-6.837	0.004

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 : 0.072 / q_NPA : -0.014

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	-0.773	-0.854	3.028	-2.360	0.967	0.069	-1.304	-2.093	0.000
4	B	78	ASN	0	-0.046	-0.044	4.873	1.511	1.614	-0.001	-0.009	-0.093	0.000
5	B	79	VAL	0	0.019	0.022	7.610	-0.100	-0.100	0.000	0.000	0.000	0.000
6	B	80	ALA	0	0.068	0.048	9.202	-0.202	-0.202	0.000	0.000	0.000	0.000
7	B	81	MET	0	0.053	0.015	12.015	-0.002	-0.002	0.000	0.000	0.000	0.000
8	B	82	PRO	0	0.003	0.025	14.705	-0.023	-0.023	0.000	0.000	0.000	0.000
9	B	83	VAL	0	-0.042	-0.024	15.654	-0.057	-0.057	0.000	0.000	0.000	0.000
10	B	84	VAL	0	0.020	0.015	17.400	0.007	0.007	0.000	0.000	0.000	0.000
11	B	85	ASP	-1	-0.890	-0.959	19.401	0.080	0.080	0.000	0.000	0.000	0.000
12	B	86	SER	0	-0.044	-0.038	18.993	0.003	0.003	0.000	0.000	0.000	0.000
13	B	87	GLU	-1	-0.948	-0.964	21.118	0.169	0.169	0.000	0.000	0.000	0.000
14	B	88	ASN	0	-0.056	-0.013	24.369	0.000	0.000	0.000	0.000	0.000	0.000
15	B	89	VAL	0	-0.050	-0.027	22.261	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	90	SER	0	-0.032	-0.010	24.884	0.013	0.013	0.000	0.000	0.000	0.000
17	B	91	VAL	0	-0.007	-0.020	21.901	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	92	VAL	0	-0.019	-0.015	24.628	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	93	LYS	1	0.806	0.898	25.736	-0.109	-0.109	0.000	0.000	0.000	0.000
20	B	94	LYS	1	0.859	0.921	23.522	-0.168	-0.168	0.000	0.000	0.000	0.000
21	B	95	PHE	0	0.009	0.016	19.332	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	96	TYR	0	-0.027	-0.026	22.797	0.002	0.002	0.000	0.000	0.000	0.000
23	B	97	GLU	-1	-0.808	-0.883	21.627	0.304	0.304	0.000	0.000	0.000	0.000
24	B	98	THR	0	-0.044	-0.046	25.721	-0.018	-0.018	0.000	0.000	0.000	0.000
25	B	99	ASP	-1	-0.927	-0.953	26.719	0.200	0.200	0.000	0.000	0.000	0.000
26	B	100	ALA	0	0.038	0.044	27.942	0.000	0.000	0.000	0.000	0.000	0.000
27	B	101	ALA	0	0.001	-0.019	29.832	-0.012	-0.012	0.000	0.000	0.000	0.000
28	B	102	LYS	1	0.778	0.859	32.752	-0.085	-0.085	0.000	0.000	0.000	0.000
29	B	103	GLU	-1	-0.784	-0.897	34.670	0.094	0.094	0.000	0.000	0.000	0.000
30	B	104	GLU	-1	-0.846	-0.901	29.030	0.171	0.171	0.000	0.000	0.000	0.000
31	B	105	LYS	1	0.795	0.905	30.073	-0.129	-0.129	0.000	0.000	0.000	0.000
32	B	106	GLU	-1	-0.838	-0.921	31.341	0.085	0.085	0.000	0.000	0.000	0.000
33	B	107	ALA	0	0.001	0.010	31.420	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	108	ALA	0	-0.030	-0.001	26.942	0.003	0.003	0.000	0.000	0.000	0.000
35	B	109	LEU	0	-0.026	-0.018	28.149	0.002	0.002	0.000	0.000	0.000	0.000
36	B	110	VAL	0	-0.010	-0.005	26.916	0.000	0.000	0.000	0.000	0.000	0.000
37	B	111	THR	0	-0.002	-0.011	30.129	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	112	TYR	0	0.038	0.025	33.067	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	113	ASN	0	-0.002	-0.004	34.761	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	114	ASN	0	-0.042	-0.021	38.471	0.000	0.000	0.000	0.000	0.000	0.000
41	B	115	THR	0	-0.017	-0.007	33.754	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	116	TYR	0	0.022	0.014	33.679	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	117	SER	0	-0.010	0.005	28.316	0.000	0.000	0.000	0.000	0.000	0.000
44	B	118	LEU	0	-0.007	-0.005	26.540	0.006	0.006	0.000	0.000	0.000	0.000
45	B	119	SER	0	0.043	0.033	24.212	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	120	LYS	1	0.925	0.951	20.639	-0.146	-0.146	0.000	0.000	0.000	0.000
47	B	121	GLY	0	0.032	0.005	19.223	0.025	0.025	0.000	0.000	0.000	0.000
48	B	122	ILE	0	-0.056	-0.019	18.192	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	123	ASP	-1	-0.767	-0.840	21.156	0.106	0.106	0.000	0.000	0.000	0.000
50	B	124	LEU	0	-0.025	-0.007	19.174	0.010	0.010	0.000	0.000	0.000	0.000
51	B	125	ALA	0	0.089	0.027	23.665	-0.017	-0.017	0.000	0.000	0.000	0.000
52	B	126	GLU	-1	-0.707	-0.824	26.898	0.063	0.063	0.000	0.000	0.000	0.000
53	B	127	LYS	1	0.869	0.925	28.497	-0.063	-0.063	0.000	0.000	0.000	0.000
54	B	128	ASP	-1	-0.892	-0.928	31.679	0.048	0.048	0.000	0.000	0.000	0.000
55	B	129	GLY	0	-0.002	0.003	30.920	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	130	LYS	1	0.735	0.845	30.939	-0.051	-0.051	0.000	0.000	0.000	0.000
57	B	131	ASP	-1	-0.850	-0.919	28.516	0.016	0.016	0.000	0.000	0.000	0.000
58	B	132	PHE	0	-0.037	-0.012	22.002	0.004	0.004	0.000	0.000	0.000	0.000
59	B	133	ASP	-1	-0.886	-0.927	21.649	-0.023	-0.023	0.000	0.000	0.000	0.000
60	B	134	VAL	0	0.030	0.008	17.704	0.021	0.021	0.000	0.000	0.000	0.000
61	B	135	SER	0	-0.026	-0.028	15.328	-0.048	-0.048	0.000	0.000	0.000	0.000
62	B	136	ALA	0	-0.016	0.006	11.065	0.061	0.061	0.000	0.000	0.000	0.000
63	B	137	SER	0	-0.002	-0.016	11.020	0.059	0.059	0.000	0.000	0.000	0.000
64	B	138	LEU	0	0.028	0.013	4.966	0.228	0.289	-0.001	-0.004	-0.056	0.000
65	B	139	SER	0	-0.052	-0.047	5.265	-0.175	-0.175	0.000	0.000	0.000	0.000
66	B	140	GLY	0	-0.014	0.008	6.045	-0.106	-0.106	0.000	0.000	0.000	0.000
67	B	141	THR	0	-0.066	-0.028	8.237	0.073	0.073	0.000	0.000	0.000	0.000
68	B	142	VAL	0	0.011	0.013	11.696	0.051	0.051	0.000	0.000	0.000	0.000
69	B	143	VAL	0	0.011	0.008	13.532	-0.015	-0.015	0.000	0.000	0.000	0.000
70	B	144	LYS	1	0.854	0.921	16.004	0.133	0.133	0.000	0.000	0.000	0.000
71	B	145	ALA	0	0.024	0.008	18.491	0.009	0.009	0.000	0.000	0.000	0.000
72	B	146	GLU	-1	-0.866	-0.914	21.072	-0.127	-0.127	0.000	0.000	0.000	0.000
73	B	147	LYS	1	0.856	0.961	24.602	0.044	0.044	0.000	0.000	0.000	0.000
74	B	148	ASP	-1	-0.783	-0.894	26.703	-0.028	-0.028	0.000	0.000	0.000	0.000
75	B	149	PRO	0	-0.084	-0.055	28.522	0.006	0.006	0.000	0.000	0.000	0.000
76	B	150	VAL	0	-0.006	-0.014	30.443	0.005	0.005	0.000	0.000	0.000	0.000
77	B	151	LEU	0	-0.007	-0.013	24.560	0.008	0.008	0.000	0.000	0.000	0.000
78	B	152	GLY	0	0.064	0.030	26.401	0.007	0.007	0.000	0.000	0.000	0.000
79	B	153	TYR	0	-0.032	-0.033	23.745	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	154	VAL	0	-0.024	-0.009	20.228	0.018	0.018	0.000	0.000	0.000	0.000
81	B	155	VAL	0	0.004	-0.014	16.182	-0.025	-0.025	0.000	0.000	0.000	0.000
82	B	156	GLU	-1	-0.920	-0.960	14.380	-0.055	-0.055	0.000	0.000	0.000	0.000
83	B	157	VAL	0	-0.070	-0.030	9.846	-0.074	-0.074	0.000	0.000	0.000	0.000
84	B	158	GLU	-1	-0.888	-0.938	9.524	-0.581	-0.581	0.000	0.000	0.000	0.000
85	B	159	HIS	0	-0.012	-0.004	4.711	0.130	0.171	-0.001	-0.001	-0.039	0.000
86	B	160	ALA	0	-0.008	-0.002	2.855	-0.949	-0.406	0.081	-0.197	-0.428	-0.001
87	B	161	ASP	-1	-0.899	-0.959	3.609	-4.011	-3.535	0.001	-0.220	-0.256	-0.001
88	B	162	GLY	0	0.029	0.020	6.884	0.480	0.480	0.000	0.000	0.000	0.000
89	B	163	LEU	0	-0.015	0.007	5.756	0.330	0.330	0.000	0.000	0.000	0.000
90	B	164	SER	0	-0.034	-0.006	8.539	-0.189	-0.189	0.000	0.000	0.000	0.000
91	B	165	THR	0	0.014	-0.025	9.976	0.129	0.129	0.000	0.000	0.000	0.000
92	B	166	VAL	0	-0.026	-0.010	12.235	-0.098	-0.098	0.000	0.000	0.000	0.000
93	B	167	TYR	0	-0.011	-0.010	11.810	0.065	0.065	0.000	0.000	0.000	0.000
94	B	168	GLN	0	0.001	-0.001	18.264	-0.023	-0.023	0.000	0.000	0.000	0.000
95	B	169	SER	0	0.014	0.003	21.840	0.016	0.016	0.000	0.000	0.000	0.000
96	B	170	LEU	0	-0.015	0.010	20.018	0.000	0.000	0.000	0.000	0.000	0.000
97	B	171	SER	0	-0.049	-0.041	24.687	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	172	GLU	-1	-0.959	-0.988	25.727	-0.050	-0.050	0.000	0.000	0.000	0.000
99	B	173	VAL	0	0.004	-0.010	21.088	0.008	0.008	0.000	0.000	0.000	0.000
100	B	174	SER	0	-0.066	-0.026	20.357	0.004	0.004	0.000	0.000	0.000	0.000
101	B	175	VAL	0	-0.058	-0.025	16.562	-0.019	-0.019	0.000	0.000	0.000	0.000
102	B	176	GLU	-1	-0.917	-0.964	19.521	-0.177	-0.177	0.000	0.000	0.000	0.000
103	B	177	GLN	0	-0.033	-0.021	18.644	-0.049	-0.049	0.000	0.000	0.000	0.000
104	B	178	GLY	0	0.011	0.006	17.016	0.003	0.003	0.000	0.000	0.000	0.000
105	B	179	ASP	-1	-0.785	-0.885	16.160	-0.377	-0.377	0.000	0.000	0.000	0.000
106	B	180	LYS	1	0.784	0.898	11.821	0.625	0.625	0.000	0.000	0.000	0.000
107	B	181	VAL	0	-0.014	-0.007	10.743	0.071	0.071	0.000	0.000	0.000	0.000
108	B	182	LYS	1	0.910	0.931	9.283	0.242	0.242	0.000	0.000	0.000	0.000
109	B	183	GLN	0	-0.020	-0.026	7.783	-0.079	-0.079	0.000	0.000	0.000	0.000
110	B	184	ASN	0	-0.034	-0.031	9.725	-0.035	-0.035	0.000	0.000	0.000	0.000
111	B	185	GLN	0	-0.015	0.017	12.914	-0.058	-0.058	0.000	0.000	0.000	0.000
112	B	186	VAL	0	0.011	-0.009	14.853	0.022	0.022	0.000	0.000	0.000	0.000
113	B	187	ILE	0	-0.035	-0.031	14.698	-0.041	-0.041	0.000	0.000	0.000	0.000
114	B	188	GLY	0	0.040	0.022	18.150	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	189	LYS	1	0.836	0.930	21.467	0.038	0.038	0.000	0.000	0.000	0.000
116	B	190	SER	0	0.043	0.030	24.254	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	191	GLY	0	0.082	0.054	25.310	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	192	LYS	1	0.900	0.966	28.089	-0.017	-0.017	0.000	0.000	0.000	0.000
119	B	193	ASN	0	-0.002	0.002	26.912	-0.016	-0.016	0.000	0.000	0.000	0.000
120	B	194	LEU	0	-0.006	0.001	30.633	0.002	0.002	0.000	0.000	0.000	0.000
121	B	195	TYR	0	-0.039	-0.019	26.114	0.002	0.002	0.000	0.000	0.000	0.000
122	B	196	SER	0	0.034	0.018	27.691	0.000	0.000	0.000	0.000	0.000	0.000
123	B	197	GLU	-1	-0.936	-0.965	30.591	0.026	0.026	0.000	0.000	0.000	0.000
124	B	198	ASP	-1	-0.882	-0.937	31.768	0.076	0.076	0.000	0.000	0.000	0.000
125	B	199	SER	0	-0.041	-0.026	27.827	0.004	0.004	0.000	0.000	0.000	0.000
126	B	200	GLY	0	-0.026	-0.015	29.536	0.001	0.001	0.000	0.000	0.000	0.000
127	B	201	ASN	0	-0.131	-0.070	29.053	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	202	HIS	0	-0.018	-0.021	24.869	0.011	0.011	0.000	0.000	0.000	0.000
129	B	203	VAL	0	0.035	0.013	20.106	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	204	HIS	1	0.777	0.869	21.379	-0.103	-0.103	0.000	0.000	0.000	0.000
131	B	205	PHE	0	0.026	-0.011	12.453	-0.019	-0.019	0.000	0.000	0.000	0.000
132	B	206	GLU	-1	-0.776	-0.877	16.302	0.133	0.133	0.000	0.000	0.000	0.000
133	B	207	ILE	0	0.030	0.030	10.491	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	208	ARG	1	0.801	0.886	12.170	-0.097	-0.097	0.000	0.000	0.000	0.000
135	B	209	LYS	1	0.843	0.919	8.961	0.064	0.064	0.000	0.000	0.000	0.000
136	B	210	ASP	-1	-0.871	-0.959	12.010	-0.175	-0.175	0.000	0.000	0.000	0.000
137	B	211	GLY	0	0.008	0.013	14.021	0.011	0.011	0.000	0.000	0.000	0.000
138	B	212	VAL	0	-0.072	-0.041	15.992	0.014	0.014	0.000	0.000	0.000	0.000
139	B	213	ALA	0	-0.032	0.000	15.587	0.044	0.044	0.000	0.000	0.000	0.000
140	B	214	MET	0	-0.034	-0.016	13.570	0.006	0.006	0.000	0.000	0.000	0.000
141	B	215	ASN	0	0.006	-0.031	16.760	0.010	0.010	0.000	0.000	0.000	0.000
142	B	216	PRO	0	0.066	0.031	14.976	0.070	0.070	0.000	0.000	0.000	0.000
143	B	217	LEU	0	0.006	0.009	14.952	0.090	0.090	0.000	0.000	0.000	0.000
144	B	218	ASN	0	-0.047	-0.010	15.626	0.003	0.003	0.000	0.000	0.000	0.000
145	B	219	PHE	0	0.005	-0.024	10.646	0.047	0.047	0.000	0.000	0.000	0.000
146	B	220	MET	0	-0.010	0.027	11.227	0.184	0.184	0.000	0.000	0.000	0.000
147	B	221	ASP	-1	-0.878	-0.944	11.688	0.534	0.534	0.000	0.000	0.000	0.000
148	B	222	LYS	1	0.794	0.907	10.260	-0.772	-0.772	0.000	0.000	0.000	0.000
149	B	223	PRO	0	0.005	-0.012	6.424	0.200	0.200	0.000	0.000	0.000	0.000
150	B	224	VAL	0	0.059	0.062	2.029	1.127	-3.180	13.244	-5.190	-3.747	0.006
151	B	225	SER	0	0.017	-0.011	4.289	-1.081	-0.930	-0.001	-0.025	-0.125	0.000
152	B	226	SER	0	-0.135	-0.072	6.017	-0.779	-0.779	0.000	0.000	0.000	0.000
153	B	227	ILE	0	0.054	0.028	7.883	-0.322	-0.322	0.000	0.000	0.000	0.000
154	B	228	GLU	-1	-0.813	-0.889	6.531	-0.049	-0.049	0.000	0.000	0.000	0.000
155	B	229	LYS	1	0.882	0.945	9.063	-0.954	-0.954	0.000	0.000	0.000	0.000
156	B	230	ALA	0	-0.049	-0.024	11.837	-0.094	-0.094	0.000	0.000	0.000	0.000
157	B	231	ALA	0	0.062	0.039	13.570	0.004	0.004	0.000	0.000	0.000	0.000
158	B	232	THR	0	-0.049	-0.022	15.798	-0.008	-0.008	0.000	0.000	0.000	0.000

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