FMO DATABASE

FMODB ID: 72MKK

Calculation Name: 3TQN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQN

Chain ID: A

ChEMBL ID:

UniProt ID: Q83DG1

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-828248.048575
FMO2-HF: Nuclear repulsion	784156.567236
FMO2-HF: Total energy	-44091.481339
FMO2-MP2: Total energy	-44220.016882

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:1:MET)

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

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.
-26.413	-19.611	7.371	-3.521	-10.651	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.000

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	3	ARG	1	0.934	0.964	2.541	-23.130	-17.812	6.398	-4.448	-7.267	-0.004
4	A	4	TRP	0	0.039	0.006	2.636	-1.483	-0.851	0.972	1.062	-2.667	-0.003
5	A	5	ASP	-1	-0.912	-0.953	4.469	-3.754	-3.553	-0.001	-0.008	-0.191	0.000
6	A	6	ASP	-1	-0.771	-0.863	6.625	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.805	0.896	9.177	0.170	0.170	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.826	0.895	10.620	0.730	0.730	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.034	0.024	9.769	-0.270	-0.270	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.074	0.047	5.753	0.321	0.321	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.039	-0.002	8.230	0.057	0.057	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.030	-0.014	11.334	0.119	0.119	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.018	-0.003	7.572	0.120	0.120	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.005	0.006	8.073	0.139	0.139	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.796	0.869	9.896	0.721	0.721	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.810	-0.899	12.413	-0.596	-0.596	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.815	0.888	8.876	0.314	0.314	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.027	-0.005	12.145	0.109	0.109	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.017	-0.014	14.651	0.086	0.086	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.781	-0.868	13.295	-0.086	-0.086	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.021	0.016	14.903	0.063	0.063	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.013	-0.007	16.867	0.041	0.041	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.039	-0.016	19.770	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.886	-0.940	18.176	0.041	0.041	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.075	-0.030	20.746	0.027	0.027	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.034	-0.016	17.331	0.029	0.029	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.013	-0.007	14.312	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.007	0.000	20.818	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.835	-0.929	24.561	-0.160	-0.160	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.024	-0.010	26.853	0.018	0.018	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.867	-0.919	22.724	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.074	-0.037	20.015	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.039	0.023	17.232	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.028	0.009	14.048	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.005	0.010	16.041	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.083	0.033	14.348	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.963	0.998	13.225	0.275	0.275	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.841	0.919	12.488	0.294	0.294	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.055	0.029	9.113	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.022	-0.039	8.437	-0.277	-0.277	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.050	-0.037	8.774	-0.168	-0.168	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.791	-0.853	8.604	-0.404	-0.404	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.034	-0.043	4.367	0.015	0.188	-0.001	-0.011	-0.161	0.000
44	A	44	GLN	0	-0.051	-0.013	3.847	-1.832	-1.354	0.003	-0.116	-0.365	-0.001
45	A	45	ILE	0	0.008	0.016	5.503	-0.637	-0.637	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.060	0.020	7.357	0.642	0.642	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.097	0.032	10.533	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.009	0.026	13.527	0.082	0.082	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.010	-0.003	9.570	0.066	0.066	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.016	0.012	10.191	0.052	0.052	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.032	-0.036	12.611	0.160	0.160	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.899	0.968	15.109	0.844	0.844	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.001	-0.004	12.792	0.076	0.076	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.005	-0.031	13.402	0.074	0.074	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.035	-0.030	17.347	0.061	0.061	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.003	0.013	17.883	0.043	0.043	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.006	0.000	16.446	0.034	0.034	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.005	20.603	0.052	0.052	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.847	-0.914	22.946	-0.410	-0.410	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.832	-0.888	22.739	-0.312	-0.312	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.048	-0.021	24.723	0.043	0.043	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.018	0.026	20.744	0.031	0.031	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.001	-0.002	19.152	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.815	-0.911	23.251	-0.201	-0.201	0.000	0.000	0.000	0.000
65	A	65	LYS	1	1.001	0.999	24.377	0.335	0.335	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.836	0.898	25.533	0.213	0.213	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.930	0.952	27.566	0.156	0.156	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.058	0.034	27.600	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.002	0.007	26.605	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.005	0.013	22.776	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.042	-0.025	19.723	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.022	0.017	21.877	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.054	0.035	21.395	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.850	0.945	23.840	0.254	0.254	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.064	0.025	27.030	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.009	-0.003	29.967	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.017	0.004	24.303	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.905	0.936	24.189	0.065	0.065	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.026	0.009	25.477	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.810	0.900	26.581	0.211	0.211	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.010	0.027	20.663	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.062	0.036	23.895	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.104	-0.077	25.605	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.053	-0.044	23.710	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.880	-0.941	20.205	-0.226	-0.226	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.983	0.993	23.682	0.095	0.095	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.029	0.014	27.084	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.007	0.000	19.900	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.063	0.024	24.101	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.010	-0.014	25.491	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.883	0.931	28.145	0.165	0.165	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.875	0.929	24.219	0.227	0.227	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.009	0.008	20.758	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.047	0.042	25.347	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.051	0.021	28.854	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.025	0.001	27.032	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.016	-0.016	26.264	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.955	0.976	29.323	0.058	0.058	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.027	-0.002	31.881	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.844	0.915	26.935	0.069	0.069	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.064	0.022	31.976	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.846	-0.897	34.886	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.818	0.904	30.527	0.082	0.082	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.010	-0.002	32.461	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.015	0.012	36.804	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.008	0.004	34.657	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.994	-0.988	38.111	-0.010	-0.010	0.000	0.000	0.000	0.000

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