FMO DATABASE

FMODB ID: 2J5QR

Calculation Name: 5EB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q6QR64

Base Structure: X-ray

Registration Date: 2023-06-26

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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-950244.945355
FMO2-HF: Nuclear repulsion	904041.449593
FMO2-HF: Total energy	-46203.495762
FMO2-MP2: Total energy	-46335.993857

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:8:THR)

Summations of interaction energy for fragment #1(A:8:THR)

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.
-0.945	1.719	-0.006	-1.113	-1.545	0.004

Interaction energy analysis for fragmet #1(A:8:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.016

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	10	GLU	-1	-0.830	-0.899	3.621	-4.574	-2.294	-0.017	-1.047	-1.217	0.004
4	A	11	ALA	0	-0.013	0.004	5.703	0.627	0.627	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.830	0.896	7.730	2.004	2.004	0.000	0.000	0.000	0.000
6	A	13	PHE	0	0.020	0.001	11.341	0.090	0.090	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.015	0.020	14.203	-0.086	-0.086	0.000	0.000	0.000	0.000
8	A	15	ASN	0	0.034	0.013	16.197	0.016	0.016	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.968	0.974	8.787	1.735	1.735	0.000	0.000	0.000	0.000
10	A	17	ASN	0	0.000	0.004	15.566	0.035	0.035	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.071	-0.020	18.535	0.074	0.074	0.000	0.000	0.000	0.000
12	A	19	LYS	1	0.932	0.963	17.710	0.355	0.355	0.000	0.000	0.000	0.000
13	A	20	HIS	1	0.881	0.922	18.858	0.326	0.326	0.000	0.000	0.000	0.000
14	A	21	PRO	0	0.032	0.044	20.221	0.001	0.001	0.000	0.000	0.000	0.000
15	A	22	GLN	0	-0.018	-0.017	22.427	0.024	0.024	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.861	-0.943	26.132	-0.241	-0.241	0.000	0.000	0.000	0.000
17	A	24	GLY	0	-0.027	-0.022	28.573	0.013	0.013	0.000	0.000	0.000	0.000
18	A	25	GLN	0	-0.035	-0.014	26.541	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.032	0.018	25.416	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.049	-0.013	19.096	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.827	-0.902	17.837	-0.611	-0.611	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.049	-0.021	14.669	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	30	GLU	-1	-0.805	-0.882	10.872	-1.163	-1.163	0.000	0.000	0.000	0.000
24	A	31	CYS	0	-0.027	-0.012	9.426	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	32	MET	0	0.007	0.003	5.915	0.624	0.624	0.000	0.000	0.000	0.000
26	A	33	PRO	0	-0.008	0.004	5.542	-1.640	-1.640	0.000	0.000	0.000	0.000
27	A	34	PHE	0	0.016	-0.004	3.373	-0.180	0.158	0.012	-0.065	-0.284	0.000
28	A	35	ASN	0	-0.024	-0.003	5.319	0.432	0.478	-0.001	-0.001	-0.044	0.000
29	A	36	ILE	0	0.073	0.032	9.020	-0.227	-0.227	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.899	-0.978	12.083	-0.166	-0.166	0.000	0.000	0.000	0.000
31	A	38	ASN	0	-0.014	-0.021	12.244	0.048	0.048	0.000	0.000	0.000	0.000
32	A	39	GLY	0	-0.007	0.003	13.042	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.015	-0.016	10.562	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	41	SER	0	-0.027	-0.022	13.541	0.116	0.116	0.000	0.000	0.000	0.000
35	A	42	TRP	0	-0.005	0.005	13.078	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	43	ILE	0	-0.034	-0.027	14.399	0.116	0.116	0.000	0.000	0.000	0.000
37	A	44	ARG	1	0.838	0.900	16.291	0.292	0.292	0.000	0.000	0.000	0.000
38	A	45	GLN	0	-0.056	-0.030	16.486	0.010	0.010	0.000	0.000	0.000	0.000
39	A	46	ASP	-1	-0.763	-0.885	18.962	-0.308	-0.308	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.968	0.966	21.077	0.200	0.200	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.962	-0.992	22.871	-0.190	-0.190	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.043	0.053	20.570	0.020	0.020	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.871	0.926	20.620	0.201	0.201	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.016	0.013	16.944	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	52	HIS	0	-0.002	0.014	20.052	0.063	0.063	0.000	0.000	0.000	0.000
46	A	53	PHE	0	0.001	0.010	19.093	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	54	ILE	0	-0.030	-0.012	19.411	0.032	0.032	0.000	0.000	0.000	0.000
48	A	55	VAL	0	0.021	0.006	19.268	0.036	0.036	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.012	0.010	16.245	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	57	ILE	0	-0.036	-0.013	16.364	0.055	0.055	0.000	0.000	0.000	0.000
51	A	58	SER	0	0.042	0.019	16.780	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	59	PRO	0	0.036	0.034	16.083	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.006	-0.021	17.579	0.001	0.001	0.000	0.000	0.000	0.000
54	A	61	SER	0	0.028	0.026	19.667	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	62	ARG	1	0.935	0.983	20.889	0.197	0.197	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.031	0.020	21.353	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.021	0.003	22.355	0.034	0.034	0.000	0.000	0.000	0.000
58	A	65	PHE	0	0.045	0.017	22.956	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	66	PRO	0	-0.030	-0.012	24.167	0.025	0.025	0.000	0.000	0.000	0.000
60	A	67	ARG	1	1.003	1.001	26.797	0.158	0.158	0.000	0.000	0.000	0.000
61	A	68	ASN	0	-0.022	-0.013	30.502	0.009	0.009	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.746	-0.866	28.828	-0.261	-0.261	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.943	0.977	30.087	0.192	0.192	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.004	-0.017	24.655	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	72	SER	0	0.003	-0.007	26.923	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.031	-0.008	28.191	0.003	0.003	0.000	0.000	0.000	0.000
67	A	74	GLN	0	-0.056	-0.030	27.343	0.021	0.021	0.000	0.000	0.000	0.000
68	A	75	PHE	0	-0.010	-0.011	21.923	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.883	-0.937	23.413	-0.306	-0.306	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.002	0.005	19.904	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.007	-0.011	18.763	0.048	0.048	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.851	0.922	14.625	0.304	0.304	0.000	0.000	0.000	0.000
73	A	80	GLN	0	-0.018	-0.010	15.795	0.089	0.089	0.000	0.000	0.000	0.000
74	A	81	GLY	0	0.025	0.013	15.229	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.021	-0.016	11.058	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.029	-0.029	10.657	-0.138	-0.138	0.000	0.000	0.000	0.000
77	A	84	PHE	0	0.000	-0.008	11.485	0.214	0.214	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.796	0.881	13.412	0.664	0.664	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.024	-0.009	16.191	0.077	0.077	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.042	0.009	18.462	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	88	VAL	0	-0.009	0.004	21.095	0.031	0.031	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.890	0.946	23.611	0.284	0.284	0.000	0.000	0.000	0.000
83	A	90	ASN	0	-0.018	-0.024	27.041	0.029	0.029	0.000	0.000	0.000	0.000
84	A	91	PHE	0	0.007	0.013	21.319	0.002	0.002	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.933	0.963	26.347	0.249	0.249	0.000	0.000	0.000	0.000
86	A	93	ALA	0	0.060	0.036	26.855	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.009	-0.011	27.124	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.839	-0.916	23.768	-0.333	-0.333	0.000	0.000	0.000	0.000
89	A	96	GLN	0	-0.004	0.021	22.384	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.020	0.007	20.351	0.028	0.028	0.000	0.000	0.000	0.000
91	A	98	THR	0	-0.041	-0.010	14.060	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	99	TYR	0	-0.030	-0.030	15.046	0.032	0.032	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.004	0.001	10.255	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.015	0.006	9.794	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	103	ALA	0	0.045	0.026	9.223	0.059	0.059	0.000	0.000	0.000	0.000
96	A	104	ASN	0	-0.011	-0.018	11.143	0.102	0.102	0.000	0.000	0.000	0.000
97	A	105	ILE	0	0.022	0.011	10.114	0.004	0.004	0.000	0.000	0.000	0.000
98	A	106	ASN	0	0.005	-0.009	13.853	0.016	0.016	0.000	0.000	0.000	0.000
99	A	107	GLN	0	-0.034	-0.019	16.866	0.011	0.011	0.000	0.000	0.000	0.000
100	A	108	MET	0	0.019	0.042	12.925	0.032	0.032	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.018	-0.012	12.498	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	110	TYR	0	-0.014	-0.006	6.924	0.108	0.108	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.030	0.005	7.555	-0.130	-0.130	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.023	-0.013	5.494	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	113	SER	0	0.031	0.014	5.716	0.555	0.555	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.034	0.019	7.351	-0.110	-0.110	0.000	0.000	0.000	0.000
107	A	115	GLN	0	-0.019	-0.020	10.823	-0.135	-0.135	0.000	0.000	0.000	0.000
108	A	116	PRO	0	-0.037	-0.020	12.879	0.100	0.100	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.009	0.006	16.243	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	118	PHE	0	0.028	0.018	18.746	0.034	0.034	0.000	0.000	0.000	0.000
111	A	119	PHE	0	0.025	0.023	22.365	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:THR)