FMO DATABASE

FMODB ID: Z6Y5N

Calculation Name: 3MTQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MTQ

Chain ID: A

ChEMBL ID:

UniProt ID: A6THW4

Base Structure: X-ray

Registration Date: 2023-06-21

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1212099.038298
FMO2-HF: Nuclear repulsion	1157503.73171
FMO2-HF: Total energy	-54595.306588
FMO2-MP2: Total energy	-54755.246572

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
-9.567	-3.521	0.39	-2.657	-3.779	0.008

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.010

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	-3	TYR	0	-0.013	0.006	2.838	-6.429	-2.241	0.137	-1.990	-2.335	0.013
4	A	-2	PHE	0	-0.063	-0.025	2.655	-1.256	0.551	0.254	-0.665	-1.396	-0.005
5	A	-1	GLN	0	-0.001	0.007	5.110	0.336	0.387	-0.001	-0.002	-0.048	0.000
6	A	0	GLY	0	0.010	0.005	8.137	-0.323	-0.323	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.013	0.008	9.607	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	2	LYS	1	0.825	0.918	6.457	1.451	1.451	0.000	0.000	0.000	0.000
9	A	3	ARG	1	0.795	0.891	9.571	0.674	0.674	0.000	0.000	0.000	0.000
10	A	4	HIS	0	-0.094	-0.056	8.042	0.108	0.108	0.000	0.000	0.000	0.000
11	A	5	TYR	0	0.044	0.014	13.159	0.078	0.078	0.000	0.000	0.000	0.000
12	A	6	ILE	0	-0.004	0.005	16.622	0.006	0.006	0.000	0.000	0.000	0.000
13	A	7	PHE	0	-0.009	0.004	18.942	0.016	0.016	0.000	0.000	0.000	0.000
14	A	8	ALA	0	0.008	-0.001	22.381	0.010	0.010	0.000	0.000	0.000	0.000
15	A	9	SER	0	0.000	-0.006	24.633	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	10	HIS	0	-0.025	-0.040	28.210	0.011	0.011	0.000	0.000	0.000	0.000
17	A	11	GLY	0	0.024	0.022	30.899	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	12	SER	0	0.013	-0.024	28.770	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	13	PHE	0	-0.021	-0.007	28.794	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	14	ALA	0	0.056	0.019	24.190	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	15	ASN	0	0.069	0.028	23.778	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	16	GLY	0	0.003	0.013	25.632	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	17	LEU	0	-0.024	-0.017	25.953	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	18	LEU	0	0.045	0.016	20.068	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	19	ASN	0	0.005	0.005	23.892	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	20	SER	0	-0.042	-0.026	26.224	0.002	0.002	0.000	0.000	0.000	0.000
27	A	21	VAL	0	0.026	0.006	22.146	0.000	0.000	0.000	0.000	0.000	0.000
28	A	22	GLU	-1	-0.862	-0.914	20.134	-0.252	-0.252	0.000	0.000	0.000	0.000
29	A	23	LEU	0	-0.089	-0.038	23.767	0.001	0.001	0.000	0.000	0.000	0.000
30	A	24	ILE	0	-0.064	-0.025	26.600	0.005	0.005	0.000	0.000	0.000	0.000
31	A	25	LEU	0	-0.026	-0.019	22.412	0.000	0.000	0.000	0.000	0.000	0.000
32	A	26	GLY	0	0.014	0.024	21.832	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	27	LYS	1	0.892	0.933	18.583	0.178	0.178	0.000	0.000	0.000	0.000
34	A	28	GLN	0	-0.003	-0.016	16.991	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	29	PRO	0	-0.023	-0.004	12.123	0.018	0.018	0.000	0.000	0.000	0.000
36	A	30	ASP	-1	-0.830	-0.900	10.261	-1.003	-1.003	0.000	0.000	0.000	0.000
37	A	31	ILE	0	-0.021	-0.006	13.164	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	32	HIS	0	0.019	0.017	12.150	0.103	0.103	0.000	0.000	0.000	0.000
39	A	33	THR	0	-0.017	-0.032	17.319	0.002	0.002	0.000	0.000	0.000	0.000
40	A	34	LEU	0	-0.023	-0.009	20.877	0.010	0.010	0.000	0.000	0.000	0.000
41	A	35	CYS	0	-0.060	-0.017	22.847	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	36	ALA	0	0.053	0.026	26.343	0.010	0.010	0.000	0.000	0.000	0.000
43	A	37	TYR	0	0.006	-0.016	28.681	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	38	VAL	0	-0.026	-0.006	28.083	0.000	0.000	0.000	0.000	0.000	0.000
45	A	39	GLU	-1	-0.972	-0.988	27.408	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	40	GLU	-1	-0.969	-0.974	31.519	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	41	GLU	-1	-0.974	-0.987	30.875	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	42	VAL	0	-0.036	-0.007	25.709	0.004	0.004	0.000	0.000	0.000	0.000
49	A	43	ASP	-1	-0.855	-0.928	28.772	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	44	LEU	0	-0.009	-0.016	26.682	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	45	THR	0	0.003	-0.021	26.044	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	46	GLN	0	-0.004	0.000	23.173	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	47	GLN	0	0.014	0.009	22.671	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	48	VAL	0	-0.027	-0.030	21.435	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	49	GLU	-1	-0.872	-0.943	20.533	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	50	ALA	0	-0.017	0.006	18.854	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	51	LEU	0	-0.029	-0.012	15.928	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	52	VAL	0	0.006	-0.007	15.502	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	53	ALA	0	-0.027	-0.013	15.066	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	54	ARG	1	0.836	0.938	11.057	0.320	0.320	0.000	0.000	0.000	0.000
61	A	55	PHE	0	-0.030	0.000	10.399	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	56	PRO	0	0.043	0.021	7.104	0.239	0.239	0.000	0.000	0.000	0.000
63	A	57	ALA	0	0.010	-0.002	10.325	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	58	GLN	0	-0.011	-0.004	9.881	0.151	0.151	0.000	0.000	0.000	0.000
65	A	59	ASP	-1	-0.824	-0.905	7.726	-2.090	-2.090	0.000	0.000	0.000	0.000
66	A	60	GLU	-1	-0.785	-0.850	10.867	-0.326	-0.326	0.000	0.000	0.000	0.000
67	A	61	LEU	0	-0.043	-0.021	13.332	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	62	ILE	0	0.013	0.004	15.667	0.066	0.066	0.000	0.000	0.000	0.000
69	A	63	VAL	0	0.009	0.003	18.712	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	64	ILE	0	-0.007	-0.002	21.035	0.018	0.018	0.000	0.000	0.000	0.000
71	A	65	THR	0	0.038	0.003	24.043	0.005	0.005	0.000	0.000	0.000	0.000
72	A	66	ASP	-1	-0.777	-0.872	26.747	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	67	ILE	0	-0.031	-0.013	29.924	0.002	0.002	0.000	0.000	0.000	0.000
74	A	68	PHE	0	0.070	0.027	31.754	0.003	0.003	0.000	0.000	0.000	0.000
75	A	69	ALA	0	-0.050	-0.022	33.150	0.005	0.005	0.000	0.000	0.000	0.000
76	A	70	GLY	0	0.039	0.026	33.897	0.007	0.007	0.000	0.000	0.000	0.000
77	A	71	SER	0	0.013	-0.010	32.675	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	72	VAL	0	0.042	0.024	26.898	0.000	0.000	0.000	0.000	0.000	0.000
79	A	73	ASN	0	0.009	0.014	27.891	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	74	ASN	0	-0.022	-0.026	28.452	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	75	GLU	-1	-0.791	-0.864	26.804	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	76	PHE	0	0.009	-0.018	20.686	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	77	VAL	0	-0.009	-0.002	24.992	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	78	ARG	1	0.792	0.906	24.480	0.054	0.054	0.000	0.000	0.000	0.000
85	A	79	PHE	0	0.001	-0.014	21.188	0.007	0.007	0.000	0.000	0.000	0.000
86	A	80	LEU	0	-0.006	0.005	22.254	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	81	SER	0	-0.033	-0.004	24.131	0.002	0.002	0.000	0.000	0.000	0.000
88	A	82	ARG	1	0.828	0.916	13.617	0.328	0.328	0.000	0.000	0.000	0.000
89	A	83	PRO	0	0.001	0.004	16.677	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	84	HIS	0	-0.034	-0.036	14.739	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	85	PHE	0	0.022	0.020	17.043	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	86	HIS	0	0.018	0.007	18.631	0.014	0.014	0.000	0.000	0.000	0.000
93	A	87	LEU	0	-0.016	0.003	21.336	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	88	LEU	0	0.000	0.001	23.132	0.014	0.014	0.000	0.000	0.000	0.000
95	A	89	SER	0	-0.025	-0.019	26.190	0.003	0.003	0.000	0.000	0.000	0.000
96	A	90	GLY	0	-0.017	-0.008	29.118	0.004	0.004	0.000	0.000	0.000	0.000
97	A	91	LEU	0	-0.061	-0.016	24.582	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	92	ASN	0	-0.006	-0.024	28.106	0.010	0.010	0.000	0.000	0.000	0.000
99	A	93	LEU	0	0.049	0.017	27.240	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	94	PRO	0	0.021	0.021	27.942	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	95	LEU	0	0.029	0.003	25.841	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	96	ILE	0	-0.011	0.000	22.277	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	97	ILE	0	-0.005	-0.009	23.417	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	98	ASP	-1	-0.837	-0.908	24.797	-0.246	-0.246	0.000	0.000	0.000	0.000
105	A	99	LEU	0	-0.004	-0.011	21.318	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	100	LEU	0	-0.047	-0.021	18.617	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	101	ILE	0	-0.023	-0.014	20.554	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	102	SER	0	-0.018	0.001	22.642	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	103	ALA	0	0.034	0.020	17.135	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	104	ALA	0	-0.075	-0.047	17.206	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	105	GLU	-1	-0.826	-0.890	18.578	-0.307	-0.307	0.000	0.000	0.000	0.000
112	A	106	ASP	-1	-0.902	-0.952	18.125	-0.395	-0.395	0.000	0.000	0.000	0.000
113	A	107	ASN	0	-0.003	0.014	19.057	0.010	0.010	0.000	0.000	0.000	0.000
114	A	108	THR	0	0.012	-0.052	18.140	0.010	0.010	0.000	0.000	0.000	0.000
115	A	109	GLU	-1	-0.940	-0.966	21.134	-0.165	-0.165	0.000	0.000	0.000	0.000
116	A	110	LYS	1	0.724	0.863	24.725	0.262	0.262	0.000	0.000	0.000	0.000
117	A	111	LEU	0	0.021	0.020	19.902	0.012	0.012	0.000	0.000	0.000	0.000
118	A	112	ILE	0	0.001	-0.005	21.267	0.015	0.015	0.000	0.000	0.000	0.000
119	A	113	THR	0	-0.042	-0.039	24.941	0.018	0.018	0.000	0.000	0.000	0.000
120	A	114	GLU	-1	-0.810	-0.886	27.558	-0.204	-0.204	0.000	0.000	0.000	0.000
121	A	115	ALA	0	0.052	0.040	25.634	0.012	0.012	0.000	0.000	0.000	0.000
122	A	116	LEU	0	-0.096	-0.057	27.711	0.016	0.016	0.000	0.000	0.000	0.000
123	A	117	THR	0	-0.106	-0.059	29.890	0.016	0.016	0.000	0.000	0.000	0.000
124	A	118	ASN	0	0.026	0.000	30.258	0.020	0.020	0.000	0.000	0.000	0.000
125	A	119	ALA	0	-0.027	-0.013	29.888	0.006	0.006	0.000	0.000	0.000	0.000
126	A	120	LYS	1	0.896	0.928	31.959	0.138	0.138	0.000	0.000	0.000	0.000
127	A	121	GLU	-1	-0.942	-0.957	35.061	-0.123	-0.123	0.000	0.000	0.000	0.000
128	A	122	SER	0	-0.012	-0.002	34.135	0.004	0.004	0.000	0.000	0.000	0.000
129	A	123	ILE	0	-0.082	-0.015	33.546	0.005	0.005	0.000	0.000	0.000	0.000
130	A	124	GLN	0	0.019	0.025	37.393	0.010	0.010	0.000	0.000	0.000	0.000
131	A	125	TYR	0	0.012	0.001	41.106	0.002	0.002	0.000	0.000	0.000	0.000
132	A	126	CYS	0	0.071	0.020	42.484	0.001	0.001	0.000	0.000	0.000	0.000
133	A	127	ASN	0	-0.049	-0.015	45.034	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	128	GLN	0	0.002	-0.002	47.674	0.000	0.000	0.000	0.000	0.000	0.000
135	A	129	THR	0	0.023	-0.014	43.219	0.003	0.003	0.000	0.000	0.000	0.000
136	A	130	ILE	0	0.012	0.007	44.116	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	131	ALA	0	-0.001	-0.001	47.170	0.001	0.001	0.000	0.000	0.000	0.000
138	A	132	SER	0	-0.047	-0.026	48.479	0.003	0.003	0.000	0.000	0.000	0.000
139	A	133	ALA	0	-0.029	-0.003	46.543	0.001	0.001	0.000	0.000	0.000	0.000
140	A	134	MET	0	-0.099	-0.035	48.224	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)