FMO DATABASE

FMODB ID: 94MR2

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-826291.370272
FMO2-HF: Nuclear repulsion	782201.582886
FMO2-HF: Total energy	-44089.787386
FMO2-MP2: Total energy	-44218.446966

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.
-15.815	-9.61	5.573	-3.395	-8.382	-0.021

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 : -0.002 / q_NPA : 0.001

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	ARG	1	0.972	0.976	2.320	-13.892	-10.117	4.942	-3.223	-5.494	-0.017
4	A	4	TRP	0	-0.004	0.003	2.575	-0.772	0.733	0.629	-0.023	-2.111	-0.003
5	A	5	ASP	-1	-0.899	-0.940	4.531	-3.250	-3.078	-0.001	-0.006	-0.165	0.000
6	A	6	ASP	-1	-0.896	-0.933	7.064	-0.341	-0.341	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.925	0.935	9.352	0.417	0.417	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.856	0.942	10.848	0.660	0.660	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.063	0.035	10.246	-0.223	-0.223	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.104	0.047	5.829	0.238	0.238	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.015	-0.009	9.165	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.001	-0.010	11.971	0.078	0.078	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.010	-0.003	7.536	0.068	0.068	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.009	0.005	8.539	0.109	0.109	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.841	0.905	10.060	0.600	0.600	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.847	-0.942	12.782	-0.471	-0.471	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.949	0.984	6.913	0.859	0.859	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.018	-0.002	12.209	0.108	0.108	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.013	-0.012	14.595	0.073	0.073	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.911	-0.943	14.797	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.019	0.016	14.472	0.053	0.053	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.058	-0.032	16.433	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.055	-0.029	19.738	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.861	-0.932	17.339	0.053	0.053	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.064	-0.024	20.343	0.027	0.027	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.049	-0.020	17.082	0.025	0.025	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.024	-0.008	14.442	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.022	0.021	20.500	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.906	-0.972	24.214	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.025	-0.008	26.474	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.868	-0.938	21.467	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.081	-0.042	19.803	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.033	0.028	16.955	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.014	-0.005	13.752	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.002	-0.007	15.935	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.102	0.040	14.221	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.968	1.003	13.063	0.176	0.176	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.940	0.981	13.035	0.108	0.108	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.067	0.043	8.843	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.043	-0.037	8.286	-0.208	-0.208	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.049	-0.041	8.526	-0.146	-0.146	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.922	-0.951	8.556	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.009	-0.010	4.110	-0.102	0.123	-0.001	-0.023	-0.200	0.000
44	A	44	GLN	0	-0.027	-0.002	3.824	-1.571	-1.043	0.004	-0.120	-0.412	-0.001
45	A	45	ILE	0	0.001	0.011	5.334	-0.533	-0.533	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.031	0.003	7.416	0.527	0.527	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.109	0.043	10.669	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.021	0.017	13.454	0.055	0.055	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.015	-0.004	10.379	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.013	0.013	10.176	0.059	0.059	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.026	-0.036	12.752	0.125	0.125	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.940	0.994	15.468	0.684	0.684	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.001	-0.010	13.258	0.059	0.059	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.006	-0.035	13.350	0.057	0.057	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.005	-0.005	17.528	0.039	0.039	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.008	0.026	18.123	0.032	0.032	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.034	0.005	16.613	0.038	0.038	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.067	-0.032	20.633	0.044	0.044	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.885	-0.941	23.436	-0.311	-0.311	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.895	-0.910	23.101	-0.249	-0.249	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.069	-0.032	25.026	0.026	0.026	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.006	0.001	20.989	0.026	0.026	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.012	-0.004	19.225	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.898	-0.958	23.188	-0.149	-0.149	0.000	0.000	0.000	0.000
65	A	65	LYS	1	1.013	0.992	23.713	0.262	0.262	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.898	0.949	25.151	0.137	0.137	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.910	0.948	27.004	0.102	0.102	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.058	0.029	28.108	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.003	0.004	26.419	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.016	0.026	22.568	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.042	-0.013	19.659	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.015	0.011	21.494	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.039	0.037	21.342	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.942	0.974	23.775	0.179	0.179	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.054	0.019	26.918	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.005	-0.004	29.687	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.018	-0.007	24.340	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.982	0.982	24.221	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.019	0.008	25.496	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.886	0.930	27.127	0.150	0.150	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.024	0.021	20.605	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.055	0.043	24.148	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.079	-0.044	25.740	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.027	-0.035	23.919	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.910	-0.944	20.240	-0.181	-0.181	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.964	0.979	24.019	0.073	0.073	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.053	-0.039	27.346	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.015	-0.007	20.675	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.047	0.020	24.366	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.023	-0.006	25.636	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.956	0.963	28.920	0.144	0.144	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.931	0.955	24.543	0.217	0.217	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.033	-0.004	21.831	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.019	0.018	25.802	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.019	0.006	28.892	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.012	-0.017	26.556	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.041	-0.021	26.699	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.987	0.995	29.278	0.070	0.070	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.052	-0.005	32.180	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.903	0.943	26.275	0.086	0.086	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.031	0.002	31.550	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.882	-0.909	34.649	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.886	0.944	31.108	0.095	0.095	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.033	-0.005	32.877	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.038	0.020	37.050	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.012	-0.026	34.514	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.982	-0.963	38.226	-0.017	-0.017	0.000	0.000	0.000	0.000

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