FMO DATABASE

FMODB ID: Q1L8Y

Calculation Name: 3A2E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A2E

Chain ID: A

ChEMBL ID:

UniProt ID: A4ZDL6

Base Structure: X-ray

Registration Date: 2023-03-14

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-811727.250772
FMO2-HF: Nuclear repulsion	769501.513802
FMO2-HF: Total energy	-42225.73697
FMO2-MP2: Total energy	-42344.716312

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:ALA)

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

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.
-22.922	-30.205	35.16	-15.155	-12.721	-0.082

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.011

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	THR	0	0.004	-0.004	3.245	-1.305	0.603	0.016	-0.824	-1.101	0.005
4	A	4	ALA	0	0.037	0.036	5.276	-0.203	-0.102	-0.001	-0.005	-0.094	0.000
5	A	5	PHE	0	-0.013	-0.030	8.408	0.023	0.023	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.003	0.015	9.888	-0.078	-0.078	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.028	-0.010	12.594	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.036	0.002	14.237	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.001	0.017	16.878	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.014	-0.002	17.077	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.050	0.024	21.868	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.011	-0.007	24.956	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.013	0.021	27.827	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.859	0.934	24.169	-0.159	-0.159	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.027	-0.016	23.282	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.008	0.016	27.347	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.085	0.029	29.464	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.001	0.000	29.325	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.024	-0.002	28.755	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.079	0.035	28.498	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.003	-0.015	23.680	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.009	-0.019	23.918	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.962	0.986	23.001	-0.099	-0.099	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.022	-0.012	23.527	0.010	0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.036	0.029	19.566	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.983	0.983	18.855	-0.261	-0.261	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.021	0.003	18.851	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.059	0.008	17.238	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.006	-0.026	14.950	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.043	-0.014	14.610	0.044	0.044	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.764	-0.839	15.412	0.094	0.094	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.002	13.400	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.953	1.014	9.979	-0.504	-0.504	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.009	-0.003	11.184	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.033	-0.015	13.466	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.027	-0.039	10.556	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.012	-0.002	8.788	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.017	0.005	10.608	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.024	-0.021	14.141	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.030	0.014	14.775	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.106	-0.073	7.760	0.052	0.052	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.838	-0.941	11.369	0.050	0.050	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.040	-0.002	13.852	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.876	0.920	16.112	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.037	0.028	18.431	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.005	-0.011	20.904	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.839	0.937	21.638	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.077	0.049	25.126	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.005	0.002	28.357	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.017	-0.017	29.815	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.051	0.002	32.330	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.038	0.023	34.722	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.069	-0.006	29.128	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.041	0.020	28.779	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.040	0.001	26.247	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.057	-0.003	22.349	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.012	-0.010	22.787	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.060	-0.009	18.624	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.830	0.906	15.132	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.021	0.015	11.289	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.013	0.015	10.044	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.082	-0.038	2.790	-0.236	0.842	0.476	-0.622	-0.932	-0.007
63	A	63	LYS	1	0.952	0.981	5.710	0.559	0.559	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.022	-0.008	7.412	-0.180	-0.180	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.000	0.011	7.899	0.045	0.045	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.027	0.022	2.720	-0.589	-0.035	0.244	-0.195	-0.603	0.001
67	A	67	SER	0	0.070	0.049	5.970	0.454	0.454	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.049	-0.009	6.035	-0.196	-0.196	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.014	-0.010	7.397	0.124	0.124	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.775	-0.888	1.634	-12.543	-25.652	29.195	-10.435	-5.651	-0.070
71	A	72	THR	0	0.029	0.007	4.762	0.662	0.673	-0.001	-0.001	-0.008	0.000
72	A	73	ALA	0	0.015	0.045	3.550	0.147	0.348	0.006	-0.049	-0.158	0.000
73	A	74	CYS	0	-0.070	-0.003	2.080	-0.237	-0.414	3.438	-1.310	-1.951	0.005
74	A	75	LEU	0	0.039	0.014	3.425	-0.565	-0.609	0.042	0.126	-0.125	0.001
75	A	76	SER	0	-0.059	-0.076	7.159	-0.227	-0.227	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.012	0.001	5.425	-0.389	-0.389	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.034	0.010	7.298	-0.259	-0.259	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.028	-0.022	8.953	-0.193	-0.193	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.023	-0.018	10.505	-0.222	-0.222	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.868	0.933	7.830	-1.137	-1.137	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.029	0.009	12.964	-0.087	-0.087	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.011	-0.013	14.559	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.008	0.007	16.427	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.006	-0.021	12.478	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	87	ASN	0	0.000	0.005	19.958	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	88	ASN	0	0.023	0.004	21.317	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.005	0.025	21.929	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.028	-0.018	22.909	0.013	0.013	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.003	-0.010	22.044	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.011	-0.006	17.929	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.966	0.987	16.318	-0.128	-0.128	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.020	0.004	11.565	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.002	0.002	9.829	0.049	0.049	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.016	-0.013	6.422	0.013	0.013	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.036	-0.014	5.885	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.750	-0.893	2.403	-4.743	-2.549	1.745	-1.840	-2.098	-0.017
97	A	100	PHE	0	0.003	0.013	6.479	0.034	0.034	0.000	0.000	0.000	0.000
98	A	101	ILE	0	0.031	0.022	9.992	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.085	-0.042	12.761	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.022	-0.027	16.436	0.002	0.002	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.890	-0.946	19.329	0.126	0.126	0.000	0.000	0.000	0.000
102	A	105	GLN	0	0.012	0.011	23.114	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.969	0.979	25.799	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	107	SER	0	0.028	0.017	25.253	0.006	0.006	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.010	0.016	19.106	-0.007	-0.007	0.000	0.000	0.000	0.000

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