FMO DATABASE

FMODB ID: V5RM1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-803294.343483
FMO2-HF: Nuclear repulsion	758967.366339
FMO2-HF: Total energy	-44326.977144
FMO2-MP2: Total energy	-44456.631459

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.
-0.184	1.541	0.009	-0.71	-1.024	0.003

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 : -0.006 / 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	A	6	ARG	1	0.982	0.967	3.856	0.319	2.044	0.009	-0.710	-1.024	0.003
4	A	7	GLY	0	-0.017	0.006	5.980	-0.086	-0.086	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.016	0.007	6.959	0.688	0.688	0.000	0.000	0.000	0.000
6	A	9	ASN	0	-0.014	0.005	9.343	-0.364	-0.364	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.991	0.986	10.744	-1.151	-1.151	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.012	0.003	13.802	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.027	0.010	16.501	0.033	0.033	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.067	-0.026	19.341	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.049	0.014	22.783	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.022	-0.008	25.851	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.024	-0.011	28.950	0.004	0.004	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.000	0.019	28.433	0.007	0.007	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.005	0.005	31.395	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	19	GLN	0	-0.073	-0.050	33.157	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.823	-0.904	33.120	0.110	0.110	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.024	-0.007	29.389	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.923	-0.943	30.142	0.099	0.099	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.013	-0.014	28.427	0.011	0.011	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.910	0.963	25.920	-0.104	-0.104	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.038	0.016	27.911	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.059	-0.032	24.306	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.015	-0.001	27.585	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.037	-0.026	25.528	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.040	0.035	27.836	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	ASN	0	0.014	0.007	21.614	0.007	0.007	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.063	0.038	24.907	0.003	0.003	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.047	-0.034	23.058	0.010	0.010	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.033	0.034	24.135	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.022	-0.012	24.364	0.008	0.008	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.046	0.028	25.952	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.021	-0.020	27.064	0.017	0.017	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.025	-0.007	25.061	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.059	0.030	28.489	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.008	-0.001	26.178	0.010	0.010	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.018	-0.033	29.631	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.049	-0.014	30.442	0.010	0.010	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.012	-0.006	33.174	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	43	TRP	0	-0.054	-0.028	36.220	0.011	0.011	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.930	0.970	38.443	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.841	-0.904	41.437	0.106	0.106	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.912	0.937	40.381	-0.135	-0.135	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.030	0.003	45.401	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.017	-0.008	48.408	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.012	-0.001	46.174	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.907	-0.959	45.396	0.107	0.107	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.069	-0.039	40.589	0.006	0.006	0.000	0.000	0.000	0.000
49	A	52	GLN	0	0.060	0.032	41.250	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.841	-0.901	36.589	0.157	0.157	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.904	0.963	35.081	-0.164	-0.164	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.027	0.007	33.071	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.962	-0.965	28.862	0.217	0.217	0.000	0.000	0.000	0.000
54	A	57	TRP	0	0.022	-0.003	29.905	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	HIS	1	0.851	0.921	24.559	-0.276	-0.276	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.936	0.988	25.304	-0.177	-0.177	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.009	-0.008	21.238	0.028	0.028	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.006	0.018	20.656	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.025	0.000	20.164	0.045	0.045	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.025	-0.010	18.274	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.007	-0.001	17.967	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	65	ARG	1	1.008	0.997	20.697	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.055	0.021	18.111	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.016	-0.004	21.790	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.897	-0.944	24.135	0.057	0.057	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.045	-0.023	23.825	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.013	-0.011	24.338	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.016	-0.021	27.233	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.982	-0.971	29.877	0.068	0.068	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.021	-0.017	29.292	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.068	-0.018	26.787	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.982	0.972	31.342	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.959	0.981	33.572	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	77	GLY	0	-0.017	-0.007	34.547	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.011	-0.012	31.260	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.955	0.981	29.576	-0.175	-0.175	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.012	0.012	24.849	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	TYR	0	-0.028	-0.053	17.590	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.026	-0.013	19.512	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.835	-0.882	14.440	0.733	0.733	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.047	0.003	14.878	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.047	-0.014	12.099	0.167	0.167	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.009	0.008	14.459	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.955	0.993	15.860	-0.182	-0.182	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.005	-0.022	17.946	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.930	0.971	20.718	-0.168	-0.168	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.895	0.952	23.324	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	91	TRP	0	-0.046	-0.015	25.406	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	92	GLN	0	0.013	-0.007	29.108	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.892	-0.916	32.187	0.108	0.108	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.962	0.973	34.749	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.020	-0.010	37.719	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.030	0.012	35.680	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.022	-0.006	31.527	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.813	-0.916	27.427	0.127	0.127	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.869	0.934	28.339	-0.137	-0.137	0.000	0.000	0.000	0.000
97	A	100	TYR	0	0.043	-0.005	22.603	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.012	0.023	25.281	0.006	0.006	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.017	-0.034	21.026	0.010	0.010	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.955	-0.953	20.710	0.202	0.202	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.021	0.002	18.171	0.040	0.040	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.034	-0.040	15.414	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.009	0.006	15.847	0.094	0.094	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.042	-0.027	12.325	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.927	-0.961	14.482	0.448	0.448	0.000	0.000	0.000	0.000
106	A	109	MET	0	-0.053	-0.034	17.371	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	HIS	0	0.031	0.041	19.018	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	111	MET	0	0.034	-0.001	23.586	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.067	-0.037	25.906	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.953	-0.964	29.381	0.134	0.134	0.000	0.000	0.000	0.000

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