FMO DATABASE

FMODB ID: LJV99

Calculation Name: 3LAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LAY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L9I0

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	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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-448766.100834
FMO2-HF: Nuclear repulsion	417600.629732
FMO2-HF: Total energy	-31165.471102
FMO2-MP2: Total energy	-31256.280702

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:44:LEU)

Summations of interaction energy for fragment #1(A:44:LEU)

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.
-4.924	-0.96	0.203	-1.819	-2.35	-0.001

Interaction energy analysis for fragmet #1(A:44:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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

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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	A	46	THR	0	0.053	0.016	3.817	-2.110	-0.302	-0.016	-0.971	-0.822	0.004
4	A	47	GLU	-1	-0.860	-0.937	6.726	-1.559	-1.559	0.000	0.000	0.000	0.000
5	A	48	GLN	0	0.022	0.032	2.988	-2.811	-1.589	0.157	-0.618	-0.762	-0.005
6	A	49	GLN	0	0.030	0.016	2.882	0.424	1.255	0.063	-0.224	-0.670	0.000
7	A	50	ALA	0	-0.028	0.000	5.426	0.621	0.621	0.000	0.000	0.000	0.000
8	A	51	THR	0	-0.056	-0.043	8.027	0.347	0.347	0.000	0.000	0.000	0.000
9	A	52	ALA	0	0.022	0.002	5.940	0.232	0.232	0.000	0.000	0.000	0.000
10	A	53	GLN	0	0.017	0.023	7.980	0.228	0.228	0.000	0.000	0.000	0.000
11	A	54	LYS	1	0.944	0.966	10.543	0.473	0.473	0.000	0.000	0.000	0.000
12	A	55	ILE	0	-0.007	0.010	10.120	0.050	0.050	0.000	0.000	0.000	0.000
13	A	56	TYR	0	-0.013	-0.016	12.061	0.064	0.064	0.000	0.000	0.000	0.000
14	A	57	ASP	-1	-0.918	-0.961	13.697	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	58	ASP	-1	-0.823	-0.896	15.916	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	59	TYR	0	0.016	-0.002	16.484	0.026	0.026	0.000	0.000	0.000	0.000
17	A	60	TYR	0	-0.013	-0.018	17.846	0.016	0.016	0.000	0.000	0.000	0.000
18	A	61	THR	0	-0.013	-0.014	19.693	0.002	0.002	0.000	0.000	0.000	0.000
19	A	62	GLN	0	-0.085	-0.051	21.354	0.005	0.005	0.000	0.000	0.000	0.000
20	A	63	THR	0	-0.033	-0.003	20.922	0.004	0.004	0.000	0.000	0.000	0.000
21	A	64	SER	0	0.011	0.019	23.572	0.006	0.006	0.000	0.000	0.000	0.000
22	A	65	ALA	0	0.010	0.002	25.332	0.004	0.004	0.000	0.000	0.000	0.000
23	A	66	LEU	0	0.042	0.021	26.186	0.003	0.003	0.000	0.000	0.000	0.000
24	A	67	ARG	1	0.972	0.988	23.555	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	68	GLN	0	0.036	0.014	27.469	0.001	0.001	0.000	0.000	0.000	0.000
26	A	69	GLN	0	-0.009	-0.008	30.197	0.002	0.002	0.000	0.000	0.000	0.000
27	A	70	LEU	0	0.019	0.010	28.488	0.002	0.002	0.000	0.000	0.000	0.000
28	A	71	ILE	0	-0.058	-0.032	27.784	0.004	0.004	0.000	0.000	0.000	0.000
29	A	72	SER	0	0.019	0.011	31.982	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	73	LYS	1	0.807	0.875	35.060	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	74	ARG	1	0.954	0.981	29.960	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	75	TYR	0	0.005	0.001	33.229	0.002	0.002	0.000	0.000	0.000	0.000
33	A	76	GLU	-1	-0.857	-0.902	37.863	0.035	0.035	0.000	0.000	0.000	0.000
34	A	77	TYR	0	0.016	-0.001	38.420	0.000	0.000	0.000	0.000	0.000	0.000
35	A	78	ASN	0	-0.032	-0.039	37.192	0.000	0.000	0.000	0.000	0.000	0.000
36	A	79	ALA	0	0.004	0.019	40.949	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	80	LEU	0	-0.035	-0.024	43.606	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	81	LEU	0	-0.032	-0.014	41.227	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	82	THR	0	-0.066	-0.034	44.058	0.000	0.000	0.000	0.000	0.000	0.000
40	A	83	ALA	0	-0.023	0.003	46.705	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	84	SER	0	0.024	0.007	49.552	0.000	0.000	0.000	0.000	0.000	0.000
42	A	85	SER	0	-0.035	-0.019	53.027	0.000	0.000	0.000	0.000	0.000	0.000
43	A	86	PRO	0	-0.014	-0.008	49.168	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	87	ASP	-1	-0.779	-0.878	49.474	0.028	0.028	0.000	0.000	0.000	0.000
45	A	88	THR	0	0.054	-0.002	48.075	0.000	0.000	0.000	0.000	0.000	0.000
46	A	89	ALA	0	0.002	0.031	47.427	0.001	0.001	0.000	0.000	0.000	0.000
47	A	90	LYS	1	0.919	0.948	46.608	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	91	ILE	0	0.000	0.019	43.423	0.001	0.001	0.000	0.000	0.000	0.000
49	A	92	ASN	0	-0.004	-0.025	42.852	0.004	0.004	0.000	0.000	0.000	0.000
50	A	93	ALA	0	-0.054	-0.016	42.581	0.001	0.001	0.000	0.000	0.000	0.000
51	A	94	VAL	0	0.043	0.013	39.368	0.001	0.001	0.000	0.000	0.000	0.000
52	A	95	ALA	0	-0.008	-0.008	38.603	0.002	0.002	0.000	0.000	0.000	0.000
53	A	96	LYS	1	0.983	0.990	37.656	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	97	GLU	-1	-0.852	-0.919	37.293	0.035	0.035	0.000	0.000	0.000	0.000
55	A	98	MET	0	-0.051	-0.024	33.662	0.002	0.002	0.000	0.000	0.000	0.000
56	A	99	GLU	-1	-0.899	-0.939	32.950	0.058	0.058	0.000	0.000	0.000	0.000
57	A	100	SER	0	0.016	0.025	32.577	0.000	0.000	0.000	0.000	0.000	0.000
58	A	101	LEU	0	-0.051	-0.031	31.244	0.000	0.000	0.000	0.000	0.000	0.000
59	A	102	GLY	0	0.015	0.005	28.723	0.003	0.003	0.000	0.000	0.000	0.000
60	A	103	GLN	0	0.004	0.004	27.850	0.004	0.004	0.000	0.000	0.000	0.000
61	A	104	LYS	1	0.936	0.956	27.667	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	105	LEU	0	-0.049	-0.014	24.163	0.000	0.000	0.000	0.000	0.000	0.000
63	A	106	ASP	-1	-0.791	-0.887	23.583	0.138	0.138	0.000	0.000	0.000	0.000
64	A	107	GLU	-1	-0.957	-0.961	23.064	0.035	0.035	0.000	0.000	0.000	0.000
65	A	108	GLN	0	0.022	0.001	21.301	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.772	0.866	19.226	-0.160	-0.160	0.000	0.000	0.000	0.000
67	A	110	VAL	0	0.028	0.004	18.261	0.020	0.020	0.000	0.000	0.000	0.000
68	A	111	LYS	1	0.851	0.939	18.303	0.014	0.014	0.000	0.000	0.000	0.000
69	A	112	ARG	1	0.814	0.899	14.492	-0.283	-0.283	0.000	0.000	0.000	0.000
70	A	113	ASP	-1	-0.822	-0.905	13.847	0.281	0.281	0.000	0.000	0.000	0.000
71	A	114	VAL	0	0.018	0.005	14.008	0.019	0.019	0.000	0.000	0.000	0.000
72	A	115	ALA	0	-0.015	0.003	13.891	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	116	MET	0	0.004	-0.005	7.681	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	117	ALA	0	0.023	0.014	9.669	0.020	0.020	0.000	0.000	0.000	0.000
75	A	118	GLN	0	-0.062	-0.033	11.780	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	119	ALA	0	-0.043	-0.015	8.559	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	120	GLY	0	-0.015	-0.005	8.111	-0.252	-0.252	0.000	0.000	0.000	0.000
78	A	121	ILE	0	-0.057	-0.031	4.305	-0.092	0.011	-0.001	-0.006	-0.096	0.000
79	A	122	PRO	0	-0.003	0.006	4.955	-0.183	-0.183	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:LEU)