FMO DATABASE

FMODB ID: G6N11

Calculation Name: 3TQY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQY

Chain ID: A

ChEMBL ID:

UniProt ID: Q83EP4

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	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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-803985.423564
FMO2-HF: Nuclear repulsion	759657.284642
FMO2-HF: Total energy	-44328.138922
FMO2-MP2: Total energy	-44457.760414

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:4:MET)

Summations of interaction energy for fragment #1(A:4: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.
0.092	1.941	0.082	-0.29	-1.642	0.005

Interaction energy analysis for fragmet #1(A:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.029

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	6	ARG	1	0.942	0.961	3.872	0.322	2.106	0.083	-0.286	-1.582	0.005
4	A	7	GLY	0	0.029	0.020	5.882	-0.335	-0.270	-0.001	-0.004	-0.060	0.000
5	A	8	VAL	0	-0.002	0.002	6.569	-0.138	-0.138	0.000	0.000	0.000	0.000
6	A	9	ASN	0	-0.011	-0.005	8.763	0.021	0.021	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.874	0.927	9.753	-0.511	-0.511	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.016	0.001	12.386	0.006	0.006	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.017	0.008	14.990	0.005	0.005	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.056	-0.022	17.931	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.046	0.022	21.490	0.004	0.004	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.009	-0.006	24.662	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.011	-0.003	27.369	0.007	0.007	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.017	0.023	26.989	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.016	0.012	30.083	0.000	0.000	0.000	0.000	0.000	0.000
16	A	19	GLN	0	-0.038	-0.022	31.659	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.784	-0.890	31.585	0.011	0.011	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.001	0.011	28.254	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.780	-0.834	28.558	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.012	-0.011	27.541	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.823	0.909	25.595	0.072	0.072	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.040	0.019	27.117	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.040	-0.017	23.494	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.023	-0.009	26.918	0.006	0.006	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.043	-0.012	24.867	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.043	0.035	27.310	0.004	0.004	0.000	0.000	0.000	0.000
27	A	30	ASN	0	-0.040	-0.025	21.241	0.011	0.011	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.069	0.037	24.320	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.058	-0.038	22.141	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.014	0.020	23.045	0.008	0.008	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.076	-0.062	23.207	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.036	0.028	24.500	0.005	0.005	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.012	-0.018	25.855	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.030	-0.005	23.459	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.035	0.023	26.947	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.002	-0.019	24.730	0.005	0.005	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.029	-0.035	28.202	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.047	-0.008	29.629	0.008	0.008	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.044	0.016	32.226	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	43	TRP	0	-0.042	-0.024	35.456	0.006	0.006	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.892	0.945	37.665	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.807	-0.892	40.833	0.043	0.043	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.902	0.941	39.861	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.039	0.000	45.240	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.015	-0.040	47.742	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.003	0.012	45.670	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.841	-0.918	43.998	0.046	0.046	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.039	-0.036	39.731	0.003	0.003	0.000	0.000	0.000	0.000
49	A	52	GLN	0	0.040	0.041	39.717	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.824	-0.886	35.287	0.054	0.054	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.844	0.923	34.196	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.002	-0.007	31.619	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.918	-0.947	27.511	0.044	0.044	0.000	0.000	0.000	0.000
54	A	57	TRP	0	0.013	-0.004	28.450	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	HIS	1	0.856	0.913	23.165	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.855	0.936	24.115	0.044	0.044	0.000	0.000	0.000	0.000
57	A	60	ILE	0	0.008	0.000	19.865	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.007	0.005	19.477	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.052	0.024	19.001	0.004	0.004	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.031	-0.001	17.296	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.019	0.013	17.517	0.012	0.012	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.995	0.983	20.335	0.008	0.008	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.032	0.016	16.572	0.009	0.009	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.034	-0.017	20.614	0.007	0.007	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.875	-0.935	23.205	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.025	-0.007	23.327	0.004	0.004	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.004	-0.010	22.999	0.006	0.006	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.019	-0.022	25.756	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.983	-0.971	28.729	0.006	0.006	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.027	-0.021	27.631	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.034	-0.002	25.373	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.968	0.969	29.997	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.850	0.915	32.331	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.014	0.007	33.341	0.000	0.000	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.003	0.011	30.275	0.005	0.005	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.875	0.926	28.462	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.009	-0.006	23.559	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	TYR	0	-0.013	-0.037	17.260	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.027	-0.021	18.263	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.751	-0.836	13.707	0.372	0.372	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.027	0.006	13.760	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.041	-0.020	10.651	0.022	0.022	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.010	-0.001	13.189	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.978	0.995	14.671	0.184	0.184	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.002	-0.016	16.809	0.028	0.028	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.800	0.888	19.672	0.084	0.084	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.863	0.915	22.692	0.087	0.087	0.000	0.000	0.000	0.000
88	A	91	TRP	0	-0.007	-0.011	24.551	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	GLN	0	-0.007	-0.003	28.306	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.816	-0.877	31.619	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.956	0.965	33.887	0.013	0.013	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.016	-0.004	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.041	0.022	35.152	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.053	-0.017	31.266	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.744	-0.841	26.283	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.835	0.897	27.195	0.015	0.015	0.000	0.000	0.000	0.000
97	A	100	TYR	0	0.004	-0.028	21.591	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.008	0.022	24.262	0.013	0.013	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.023	-0.027	20.328	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.824	-0.886	20.060	-0.080	-0.080	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.007	0.005	16.833	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.005	-0.004	14.218	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.009	0.001	14.840	0.010	0.010	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.069	-0.045	10.955	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.858	-0.923	13.746	0.260	0.260	0.000	0.000	0.000	0.000
106	A	109	MET	0	-0.042	-0.022	16.167	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	110	HIS	0	-0.011	0.000	17.952	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	111	MET	0	0.024	0.008	22.675	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.023	-0.004	25.289	0.009	0.009	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.953	-0.972	28.529	0.058	0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:MET)