FMO DATABASE

FMODB ID: MV56Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1483832.899249
FMO2-HF: Nuclear repulsion	1423464.951559
FMO2-HF: Total energy	-60367.94769
FMO2-MP2: Total energy	-60543.906576

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.
-16.695	-11.222	7.287	-6.123	-6.637	-0.021

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 : 0.046 / q_NPA : -0.009

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	-0.754	-0.817	3.635	-2.171	0.586	-0.008	-1.297	-1.453	0.000
4	B	78	ASN	0	-0.032	-0.042	5.271	1.524	1.524	0.000	0.000	0.000	0.000
5	B	79	VAL	0	0.009	0.010	8.051	-0.127	-0.127	0.000	0.000	0.000	0.000
6	B	80	ALA	0	0.081	0.064	9.596	-0.162	-0.162	0.000	0.000	0.000	0.000
7	B	81	MET	0	0.063	0.029	12.290	-0.008	-0.008	0.000	0.000	0.000	0.000
8	B	82	PRO	0	-0.018	0.007	14.888	-0.028	-0.028	0.000	0.000	0.000	0.000
9	B	83	VAL	0	-0.059	-0.031	15.824	-0.047	-0.047	0.000	0.000	0.000	0.000
10	B	84	VAL	0	-0.003	0.002	18.177	0.010	0.010	0.000	0.000	0.000	0.000
11	B	85	ASP	-1	-0.887	-0.951	20.021	0.053	0.053	0.000	0.000	0.000	0.000
12	B	86	SER	0	-0.039	-0.053	19.621	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	87	GLU	-1	-0.911	-0.925	21.646	0.135	0.135	0.000	0.000	0.000	0.000
14	B	88	ASN	0	-0.097	-0.050	25.209	0.001	0.001	0.000	0.000	0.000	0.000
15	B	89	VAL	0	-0.025	-0.012	22.531	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	90	SER	0	-0.038	-0.015	25.509	0.012	0.012	0.000	0.000	0.000	0.000
17	B	91	VAL	0	-0.002	-0.013	22.251	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	92	VAL	0	-0.016	-0.001	25.007	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	93	LYS	1	0.798	0.898	25.940	-0.052	-0.052	0.000	0.000	0.000	0.000
20	B	94	LYS	1	0.846	0.899	23.766	-0.112	-0.112	0.000	0.000	0.000	0.000
21	B	95	PHE	0	0.061	0.053	18.791	-0.015	-0.015	0.000	0.000	0.000	0.000
22	B	96	TYR	0	-0.045	-0.035	22.665	0.004	0.004	0.000	0.000	0.000	0.000
23	B	97	GLU	-1	-0.787	-0.883	21.345	0.197	0.197	0.000	0.000	0.000	0.000
24	B	98	THR	0	0.003	-0.023	25.218	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	99	ASP	-1	-0.941	-0.962	26.753	0.139	0.139	0.000	0.000	0.000	0.000
26	B	100	ALA	0	0.030	0.036	27.968	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	101	ALA	0	0.018	-0.004	29.881	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	102	LYS	1	0.770	0.869	32.606	-0.053	-0.053	0.000	0.000	0.000	0.000
29	B	103	GLU	-1	-0.777	-0.894	34.147	0.061	0.061	0.000	0.000	0.000	0.000
30	B	104	GLU	-1	-0.841	-0.893	29.024	0.116	0.116	0.000	0.000	0.000	0.000
31	B	105	LYS	1	0.816	0.905	29.539	-0.087	-0.087	0.000	0.000	0.000	0.000
32	B	106	GLU	-1	-0.851	-0.931	30.850	0.048	0.048	0.000	0.000	0.000	0.000
33	B	107	ALA	0	0.005	0.007	30.967	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	108	ALA	0	-0.022	-0.002	26.624	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	109	LEU	0	-0.029	-0.014	27.722	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	110	VAL	0	0.000	0.015	26.654	0.002	0.002	0.000	0.000	0.000	0.000
37	B	111	THR	0	-0.002	-0.018	29.832	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	112	TYR	0	0.021	0.022	32.736	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	113	ASN	0	0.021	0.002	34.574	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	114	ASN	0	-0.048	-0.009	38.183	0.002	0.002	0.000	0.000	0.000	0.000
41	B	115	THR	0	-0.055	-0.044	33.894	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	116	TYR	0	0.034	0.022	33.297	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	117	SER	0	-0.030	-0.011	27.578	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	118	LEU	0	0.008	0.008	26.223	0.007	0.007	0.000	0.000	0.000	0.000
45	B	119	SER	0	0.043	0.026	23.917	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	120	LYS	1	0.808	0.904	20.181	-0.073	-0.073	0.000	0.000	0.000	0.000
47	B	121	GLY	0	0.041	0.013	18.873	0.005	0.005	0.000	0.000	0.000	0.000
48	B	122	ILE	0	-0.059	-0.025	18.570	0.008	0.008	0.000	0.000	0.000	0.000
49	B	123	ASP	-1	-0.769	-0.836	21.470	0.029	0.029	0.000	0.000	0.000	0.000
50	B	124	LEU	0	-0.015	-0.011	19.319	0.012	0.012	0.000	0.000	0.000	0.000
51	B	125	ALA	0	0.070	0.019	23.703	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	126	GLU	-1	-0.700	-0.814	26.918	0.032	0.032	0.000	0.000	0.000	0.000
53	B	127	LYS	1	0.855	0.921	28.697	-0.036	-0.036	0.000	0.000	0.000	0.000
54	B	128	ASP	-1	-0.864	-0.913	31.753	0.026	0.026	0.000	0.000	0.000	0.000
55	B	129	GLY	0	-0.017	-0.005	31.371	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	130	LYS	1	0.732	0.834	31.258	-0.024	-0.024	0.000	0.000	0.000	0.000
57	B	131	ASP	-1	-0.845	-0.911	28.864	-0.017	-0.017	0.000	0.000	0.000	0.000
58	B	132	PHE	0	-0.047	-0.022	22.059	0.003	0.003	0.000	0.000	0.000	0.000
59	B	133	ASP	-1	-0.833	-0.916	22.011	-0.060	-0.060	0.000	0.000	0.000	0.000
60	B	134	VAL	0	0.016	0.008	17.899	0.018	0.018	0.000	0.000	0.000	0.000
61	B	135	SER	0	-0.033	-0.024	15.709	-0.033	-0.033	0.000	0.000	0.000	0.000
62	B	136	ALA	0	-0.004	0.003	10.938	0.048	0.048	0.000	0.000	0.000	0.000
63	B	137	SER	0	-0.007	-0.017	11.161	0.053	0.053	0.000	0.000	0.000	0.000
64	B	138	LEU	0	0.011	0.005	5.227	0.316	0.316	0.000	0.000	0.000	0.000
65	B	139	SER	0	-0.046	-0.069	5.511	-0.086	-0.086	0.000	0.000	0.000	0.000
66	B	140	GLY	0	-0.027	0.002	5.863	-0.314	-0.314	0.000	0.000	0.000	0.000
67	B	141	THR	0	-0.032	-0.012	8.063	0.173	0.173	0.000	0.000	0.000	0.000
68	B	142	VAL	0	0.008	0.013	11.484	0.035	0.035	0.000	0.000	0.000	0.000
69	B	143	VAL	0	0.016	0.003	13.619	0.008	0.008	0.000	0.000	0.000	0.000
70	B	144	LYS	1	0.839	0.919	16.157	0.230	0.230	0.000	0.000	0.000	0.000
71	B	145	ALA	0	0.035	0.008	18.370	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	146	GLU	-1	-0.819	-0.881	21.125	-0.182	-0.182	0.000	0.000	0.000	0.000
73	B	147	LYS	1	0.843	0.916	24.685	0.085	0.085	0.000	0.000	0.000	0.000
74	B	148	ASP	-1	-0.784	-0.880	26.578	-0.068	-0.068	0.000	0.000	0.000	0.000
75	B	149	PRO	0	-0.054	-0.030	28.434	0.006	0.006	0.000	0.000	0.000	0.000
76	B	150	VAL	0	-0.014	-0.011	30.439	0.006	0.006	0.000	0.000	0.000	0.000
77	B	151	LEU	0	-0.013	-0.011	24.692	0.008	0.008	0.000	0.000	0.000	0.000
78	B	152	GLY	0	0.074	0.043	26.149	0.003	0.003	0.000	0.000	0.000	0.000
79	B	153	TYR	0	-0.040	-0.041	23.962	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	154	VAL	0	-0.053	-0.031	20.641	0.013	0.013	0.000	0.000	0.000	0.000
81	B	155	VAL	0	0.018	0.007	16.263	-0.020	-0.020	0.000	0.000	0.000	0.000
82	B	156	GLU	-1	-0.892	-0.934	14.111	-0.218	-0.218	0.000	0.000	0.000	0.000
83	B	157	VAL	0	-0.047	-0.015	9.595	-0.047	-0.047	0.000	0.000	0.000	0.000
84	B	158	GLU	-1	-0.896	-0.942	9.577	-0.809	-0.809	0.000	0.000	0.000	0.000
85	B	159	HIS	0	-0.012	-0.012	4.808	0.231	0.231	0.000	0.000	0.000	0.000
86	B	160	ALA	0	-0.010	-0.007	2.373	-0.966	-0.215	0.580	-0.490	-0.841	-0.001
87	B	161	ASP	-1	-0.893	-0.960	2.657	-12.071	-8.864	0.230	-1.880	-1.557	-0.022
88	B	162	GLY	0	0.041	0.033	6.079	0.693	0.693	0.000	0.000	0.000	0.000
89	B	163	LEU	0	-0.048	-0.010	5.240	0.450	0.450	0.000	0.000	0.000	0.000
90	B	164	SER	0	-0.059	-0.053	8.049	-0.187	-0.187	0.000	0.000	0.000	0.000
91	B	165	THR	0	0.015	-0.013	9.779	0.180	0.180	0.000	0.000	0.000	0.000
92	B	166	VAL	0	-0.022	-0.009	12.217	-0.082	-0.082	0.000	0.000	0.000	0.000
93	B	167	TYR	0	-0.006	-0.013	11.837	0.073	0.073	0.000	0.000	0.000	0.000
94	B	168	GLN	0	-0.007	-0.003	18.429	-0.014	-0.014	0.000	0.000	0.000	0.000
95	B	169	SER	0	0.013	0.006	22.164	0.015	0.015	0.000	0.000	0.000	0.000
96	B	170	LEU	0	-0.022	0.012	20.171	0.005	0.005	0.000	0.000	0.000	0.000
97	B	171	SER	0	-0.031	-0.033	24.810	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	172	GLU	-1	-0.962	-0.985	25.668	-0.076	-0.076	0.000	0.000	0.000	0.000
99	B	173	VAL	0	-0.015	-0.017	20.781	0.003	0.003	0.000	0.000	0.000	0.000
100	B	174	SER	0	-0.067	-0.035	20.540	0.009	0.009	0.000	0.000	0.000	0.000
101	B	175	VAL	0	-0.020	0.007	16.664	-0.014	-0.014	0.000	0.000	0.000	0.000
102	B	176	GLU	-1	-0.925	-0.969	19.459	-0.205	-0.205	0.000	0.000	0.000	0.000
103	B	177	GLN	0	-0.061	-0.038	18.576	-0.031	-0.031	0.000	0.000	0.000	0.000
104	B	178	GLY	0	0.009	0.004	17.006	0.014	0.014	0.000	0.000	0.000	0.000
105	B	179	ASP	-1	-0.831	-0.906	16.348	-0.436	-0.436	0.000	0.000	0.000	0.000
106	B	180	LYS	1	0.798	0.887	11.941	0.627	0.627	0.000	0.000	0.000	0.000
107	B	181	VAL	0	-0.010	0.004	10.547	0.090	0.090	0.000	0.000	0.000	0.000
108	B	182	LYS	1	0.908	0.940	9.399	0.214	0.214	0.000	0.000	0.000	0.000
109	B	183	GLN	0	-0.012	-0.024	8.509	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	184	ASN	0	-0.036	-0.028	10.298	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	185	GLN	0	-0.010	0.023	13.324	-0.027	-0.027	0.000	0.000	0.000	0.000
112	B	186	VAL	0	0.012	-0.007	15.265	0.012	0.012	0.000	0.000	0.000	0.000
113	B	187	ILE	0	-0.027	-0.022	14.685	-0.038	-0.038	0.000	0.000	0.000	0.000
114	B	188	GLY	0	0.048	0.026	18.207	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	189	LYS	1	0.803	0.919	21.553	0.069	0.069	0.000	0.000	0.000	0.000
116	B	190	SER	0	0.046	0.024	24.218	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	191	GLY	0	0.081	0.042	25.377	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	192	LYS	1	0.879	0.959	28.434	0.014	0.014	0.000	0.000	0.000	0.000
119	B	193	ASN	0	0.026	0.007	26.954	-0.015	-0.015	0.000	0.000	0.000	0.000
120	B	194	LEU	0	-0.020	-0.002	30.349	0.001	0.001	0.000	0.000	0.000	0.000
121	B	195	TYR	0	-0.041	-0.023	26.151	0.007	0.007	0.000	0.000	0.000	0.000
122	B	196	SER	0	0.029	0.008	27.658	0.001	0.001	0.000	0.000	0.000	0.000
123	B	197	GLU	-1	-0.925	-0.961	30.318	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	198	ASP	-1	-0.894	-0.938	31.562	0.030	0.030	0.000	0.000	0.000	0.000
125	B	199	SER	0	-0.047	-0.046	27.798	0.005	0.005	0.000	0.000	0.000	0.000
126	B	200	GLY	0	-0.009	0.006	29.830	0.002	0.002	0.000	0.000	0.000	0.000
127	B	201	ASN	0	-0.155	-0.088	29.083	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	202	HIS	0	0.005	-0.011	25.176	0.008	0.008	0.000	0.000	0.000	0.000
129	B	203	VAL	0	0.038	0.021	20.113	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	204	HIS	1	0.793	0.880	21.537	-0.013	-0.013	0.000	0.000	0.000	0.000
131	B	205	PHE	0	0.019	-0.008	12.759	-0.023	-0.023	0.000	0.000	0.000	0.000
132	B	206	GLU	-1	-0.765	-0.866	16.399	0.020	0.020	0.000	0.000	0.000	0.000
133	B	207	ILE	0	0.025	0.020	10.345	-0.012	-0.012	0.000	0.000	0.000	0.000
134	B	208	ARG	1	0.804	0.890	11.706	0.070	0.070	0.000	0.000	0.000	0.000
135	B	209	LYS	1	0.842	0.916	8.701	0.437	0.437	0.000	0.000	0.000	0.000
136	B	210	ASP	-1	-0.859	-0.940	11.367	-0.403	-0.403	0.000	0.000	0.000	0.000
137	B	211	GLY	0	-0.009	0.005	13.368	0.038	0.038	0.000	0.000	0.000	0.000
138	B	212	VAL	0	-0.053	-0.023	15.657	0.033	0.033	0.000	0.000	0.000	0.000
139	B	213	ALA	0	0.008	0.006	15.028	0.012	0.012	0.000	0.000	0.000	0.000
140	B	214	MET	0	-0.040	-0.030	12.983	0.007	0.007	0.000	0.000	0.000	0.000
141	B	215	ASN	0	-0.021	-0.032	15.942	0.012	0.012	0.000	0.000	0.000	0.000
142	B	216	PRO	0	0.059	0.016	14.747	0.058	0.058	0.000	0.000	0.000	0.000
143	B	217	LEU	0	0.011	0.010	15.235	0.070	0.070	0.000	0.000	0.000	0.000
144	B	218	ASN	0	-0.040	-0.006	16.464	0.015	0.015	0.000	0.000	0.000	0.000
145	B	219	PHE	0	-0.021	-0.018	11.199	0.032	0.032	0.000	0.000	0.000	0.000
146	B	220	MET	0	0.010	0.024	11.801	0.156	0.156	0.000	0.000	0.000	0.000
147	B	221	ASP	-1	-0.876	-0.943	12.435	0.438	0.438	0.000	0.000	0.000	0.000
148	B	222	LYS	1	0.806	0.914	10.891	-0.603	-0.603	0.000	0.000	0.000	0.000
149	B	223	PRO	0	-0.001	-0.003	6.642	0.166	0.166	0.000	0.000	0.000	0.000
150	B	224	VAL	0	0.083	0.065	2.152	-1.055	-2.431	6.486	-2.447	-2.662	0.002
151	B	225	SER	0	-0.010	-0.011	4.412	-0.939	-0.805	-0.001	-0.009	-0.124	0.000
152	B	226	SER	0	-0.125	-0.080	5.879	-0.686	-0.686	0.000	0.000	0.000	0.000
153	B	227	ILE	0	0.018	0.012	7.570	-0.261	-0.261	0.000	0.000	0.000	0.000
154	B	228	GLU	-1	-0.805	-0.903	6.370	-0.401	-0.401	0.000	0.000	0.000	0.000
155	B	229	LYS	1	0.868	0.954	8.813	-0.780	-0.780	0.000	0.000	0.000	0.000
156	B	230	ALA	0	-0.031	-0.022	11.739	-0.056	-0.056	0.000	0.000	0.000	0.000
157	B	231	ALA	0	0.053	0.031	13.511	-0.031	-0.031	0.000	0.000	0.000	0.000
158	B	232	THR	0	-0.055	-0.022	15.531	-0.003	-0.003	0.000	0.000	0.000	0.000

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