FMO DATABASE

FMODB ID: 72V1K

Calculation Name: 3L7P-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7P

Chain ID: B

ChEMBL ID:

UniProt ID: Q8DSV2

Base Structure: X-ray

Registration Date: 2023-09-19

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-546126.94326
FMO2-HF: Nuclear repulsion	512869.13334
FMO2-HF: Total energy	-33257.80992
FMO2-MP2: Total energy	-33354.675283

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-19.344	-9.321	10.501	-5.895	-14.63	-0.038

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.024

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

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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	B	3	LYS	1	0.893	0.954	3.805	0.043	1.880	-0.026	-0.927	-0.884	0.001
4	B	4	ILE	0	0.014	0.004	6.305	0.415	0.415	0.000	0.000	0.000	0.000
5	B	5	GLU	-1	-0.902	-0.955	9.250	-1.033	-1.033	0.000	0.000	0.000	0.000
6	B	6	ALA	0	0.028	0.015	12.533	0.084	0.084	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.080	-0.020	15.983	-0.006	-0.006	0.000	0.000	0.000	0.000
8	B	8	ILE	0	0.054	0.026	18.788	0.030	0.030	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.961	0.976	21.445	0.117	0.117	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.036	-0.003	23.906	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.908	-0.955	25.292	-0.133	-0.133	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.944	0.978	22.908	0.116	0.116	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.030	0.004	19.983	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.810	-0.899	21.092	-0.118	-0.118	0.000	0.000	0.000	0.000
15	B	15	ASP	-1	-0.871	-0.947	22.205	-0.078	-0.078	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.013	0.006	15.640	0.004	0.004	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.836	0.899	17.713	0.120	0.120	0.000	0.000	0.000	0.000
18	B	18	ALA	0	0.013	0.012	18.006	0.010	0.010	0.000	0.000	0.000	0.000
19	B	19	ALA	0	0.079	0.038	18.531	0.021	0.021	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.000	-0.026	12.446	0.023	0.023	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.072	-0.043	14.344	0.014	0.014	0.000	0.000	0.000	0.000
22	B	22	GLN	0	-0.046	-0.019	16.261	0.027	0.027	0.000	0.000	0.000	0.000
23	B	23	SER	0	0.014	0.016	13.563	0.042	0.042	0.000	0.000	0.000	0.000
24	B	24	GLY	0	-0.015	0.015	12.856	0.053	0.053	0.000	0.000	0.000	0.000
25	B	25	PHE	0	0.003	-0.020	8.427	-0.047	-0.047	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.012	0.011	10.363	-0.137	-0.137	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.946	0.965	9.979	0.041	0.041	0.000	0.000	0.000	0.000
28	B	28	GLY	0	-0.039	-0.013	7.991	-0.043	-0.043	0.000	0.000	0.000	0.000
29	B	29	MET	0	-0.021	-0.001	8.773	-0.184	-0.184	0.000	0.000	0.000	0.000
30	B	30	THR	0	-0.007	0.012	11.339	0.093	0.093	0.000	0.000	0.000	0.000
31	B	31	ILE	0	-0.028	-0.026	13.684	-0.024	-0.024	0.000	0.000	0.000	0.000
32	B	32	SER	0	0.016	0.014	16.870	0.022	0.022	0.000	0.000	0.000	0.000
33	B	33	GLN	0	-0.009	-0.005	19.612	0.020	0.020	0.000	0.000	0.000	0.000
34	B	34	VAL	0	0.010	0.005	20.656	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	35	LEU	0	0.039	0.008	23.762	0.021	0.021	0.000	0.000	0.000	0.000
36	B	36	GLY	0	-0.052	-0.015	25.979	-0.019	-0.019	0.000	0.000	0.000	0.000
37	B	37	PHE	0	0.003	-0.015	26.848	0.015	0.015	0.000	0.000	0.000	0.000
38	B	38	GLY	0	-0.018	0.008	29.387	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	55	THR	0	-0.016	-0.018	33.922	0.000	0.000	0.000	0.000	0.000	0.000
40	B	56	LEU	0	0.056	0.033	31.286	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	57	LEU	0	0.001	-0.008	28.657	0.005	0.005	0.000	0.000	0.000	0.000
42	B	58	ALA	0	0.050	0.041	27.940	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	59	LYS	1	0.863	0.935	23.111	0.232	0.232	0.000	0.000	0.000	0.000
44	B	60	VAL	0	0.085	0.044	19.221	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	61	LYS	1	0.823	0.915	14.362	0.762	0.762	0.000	0.000	0.000	0.000
46	B	62	VAL	0	0.012	-0.001	12.805	0.002	0.002	0.000	0.000	0.000	0.000
47	B	63	GLU	-1	-0.865	-0.949	11.070	-1.110	-1.110	0.000	0.000	0.000	0.000
48	B	64	ILE	0	0.033	0.018	6.558	0.100	0.100	0.000	0.000	0.000	0.000
49	B	65	VAL	0	-0.015	0.001	2.699	-0.982	-0.277	0.507	-0.223	-0.989	0.000
50	B	66	ALA	0	-0.001	-0.002	3.283	-0.959	0.014	0.097	-0.202	-0.868	-0.002
51	B	67	HIS	0	0.034	-0.004	2.737	-8.425	-4.062	5.896	-3.420	-6.839	-0.027
52	B	68	ASP	-1	-0.897	-0.957	3.073	1.144	1.085	0.088	0.546	-0.575	-0.001
53	B	69	ALA	0	0.030	0.005	4.446	-1.353	-1.322	0.000	-0.020	-0.011	0.000
54	B	70	ALA	0	-0.011	0.006	6.652	-0.479	-0.479	0.000	0.000	0.000	0.000
55	B	71	VAL	0	0.012	0.011	5.758	-0.484	-0.484	0.000	0.000	0.000	0.000
56	B	72	GLU	-1	-0.889	-0.950	8.382	0.089	0.089	0.000	0.000	0.000	0.000
57	B	73	GLU	-1	-0.905	-0.950	11.664	0.235	0.235	0.000	0.000	0.000	0.000
58	B	74	MET	0	-0.039	-0.013	6.831	-0.232	-0.232	0.000	0.000	0.000	0.000
59	B	75	ILE	0	-0.012	-0.003	11.558	-0.101	-0.101	0.000	0.000	0.000	0.000
60	B	76	THR	0	-0.013	-0.009	13.788	-0.037	-0.037	0.000	0.000	0.000	0.000
61	B	77	THR	0	-0.008	-0.009	14.593	-0.020	-0.020	0.000	0.000	0.000	0.000
62	B	78	ILE	0	-0.013	-0.020	12.361	-0.025	-0.025	0.000	0.000	0.000	0.000
63	B	79	SER	0	0.004	-0.012	16.572	0.001	0.001	0.000	0.000	0.000	0.000
64	B	80	GLN	0	-0.110	-0.042	19.445	-0.017	-0.017	0.000	0.000	0.000	0.000
65	B	81	ALA	0	0.002	-0.002	19.288	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	82	VAL	0	-0.012	-0.009	19.738	-0.010	-0.010	0.000	0.000	0.000	0.000
67	B	83	LYS	1	0.943	1.004	22.378	0.035	0.035	0.000	0.000	0.000	0.000
68	B	84	THR	0	-0.011	0.025	24.394	0.000	0.000	0.000	0.000	0.000	0.000
69	B	85	GLY	0	-0.074	-0.020	27.145	0.009	0.009	0.000	0.000	0.000	0.000
70	B	86	GLU	-1	-0.935	-0.989	29.950	-0.063	-0.063	0.000	0.000	0.000	0.000
71	B	87	VAL	0	-0.002	-0.002	29.715	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	88	GLY	0	-0.031	-0.013	26.898	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	89	ASP	-1	-0.823	-0.938	23.514	-0.154	-0.154	0.000	0.000	0.000	0.000
74	B	90	GLY	0	-0.085	-0.078	22.288	-0.018	-0.018	0.000	0.000	0.000	0.000
75	B	91	LYS	1	0.891	0.971	18.779	0.369	0.369	0.000	0.000	0.000	0.000
76	B	92	ILE	0	0.068	0.028	13.419	-0.035	-0.035	0.000	0.000	0.000	0.000
77	B	93	PHE	0	-0.023	-0.025	13.461	0.100	0.100	0.000	0.000	0.000	0.000
78	B	94	VAL	0	0.017	0.016	7.853	-0.135	-0.135	0.000	0.000	0.000	0.000
79	B	95	SER	0	-0.004	-0.004	8.676	0.110	0.110	0.000	0.000	0.000	0.000
80	B	96	PRO	0	-0.035	-0.019	5.458	-0.586	-0.586	0.000	0.000	0.000	0.000
81	B	97	VAL	0	-0.023	-0.019	2.255	-0.201	0.619	1.171	-0.476	-1.515	-0.002
82	B	98	ASP	-1	-0.881	-0.922	3.474	-5.405	-4.490	0.022	-0.498	-0.440	-0.003
83	B	99	GLU	-1	-0.964	-0.984	4.528	-1.535	-1.314	-0.001	-0.012	-0.208	0.000
84	B	100	ILE	0	-0.022	-0.020	2.094	-0.565	-0.607	2.746	-0.624	-2.081	-0.004
85	B	101	VAL	0	0.042	0.032	4.828	0.556	0.650	-0.001	-0.005	-0.088	0.000
86	B	102	ARG	1	0.896	0.946	3.771	0.178	0.343	0.002	-0.034	-0.132	0.000
87	B	103	ILE	0	0.030	0.007	9.367	0.076	0.076	0.000	0.000	0.000	0.000
88	B	104	ARG	1	0.974	0.998	12.191	0.146	0.146	0.000	0.000	0.000	0.000

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