FMO DATABASE

FMODB ID: 7299K

Calculation Name: 1L4A-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L4A

Chain ID: B

ChEMBL ID:

UniProt ID: Q95PA1

Base Structure: X-ray

Registration Date: 2023-09-20

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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-362157.683645
FMO2-HF: Nuclear repulsion	328370.123925
FMO2-HF: Total energy	-33787.559719
FMO2-MP2: Total energy	-33881.199868

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:178:GLY)

Summations of interaction energy for fragment #1(B:178:GLY)

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.
-4.062	-1.41	1.295	-1.724	-2.226	0.004

Interaction energy analysis for fragmet #1(B:178:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.000

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	180	SER	0	0.032	-0.003	3.023	-2.473	-0.454	0.058	-1.005	-1.073	0.004
4	B	181	ALA	0	-0.055	-0.022	2.174	-1.368	-0.892	1.233	-0.661	-1.049	0.000
5	B	182	SER	0	0.081	0.028	4.004	-0.316	-0.159	0.004	-0.058	-0.104	0.000
6	B	183	GLY	0	0.014	0.030	6.397	0.022	0.022	0.000	0.000	0.000	0.000
7	B	184	ILE	0	0.030	0.011	6.627	0.135	0.135	0.000	0.000	0.000	0.000
8	B	185	ILE	0	-0.022	-0.013	8.653	0.033	0.033	0.000	0.000	0.000	0.000
9	B	186	MET	0	0.035	0.001	10.489	-0.051	-0.051	0.000	0.000	0.000	0.000
10	B	187	GLU	-1	-0.958	-0.967	10.152	0.112	0.112	0.000	0.000	0.000	0.000
11	B	188	THR	0	0.001	-0.003	13.101	0.002	0.002	0.000	0.000	0.000	0.000
12	B	189	GLN	0	-0.061	-0.025	14.254	-0.050	-0.050	0.000	0.000	0.000	0.000
13	B	190	GLN	0	0.054	0.027	16.983	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	191	ALA	0	0.019	0.017	17.885	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	192	LYS	1	0.940	0.945	17.954	-0.219	-0.219	0.000	0.000	0.000	0.000
16	B	193	GLN	0	-0.037	0.008	21.415	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	194	THR	0	0.070	0.036	22.611	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	195	LEU	0	-0.060	-0.033	23.686	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	196	ALA	0	0.033	0.016	25.452	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	197	ASP	-1	-0.879	-0.939	27.093	0.033	0.033	0.000	0.000	0.000	0.000
21	B	198	ILE	0	-0.091	-0.051	26.497	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	199	GLU	-1	-0.943	-0.989	28.440	0.084	0.084	0.000	0.000	0.000	0.000
23	B	200	ALA	0	-0.007	0.009	31.309	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	201	ARG	1	0.987	0.994	31.227	-0.037	-0.037	0.000	0.000	0.000	0.000
25	B	202	HIS	0	-0.087	-0.040	33.562	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	203	ALA	0	0.054	0.024	35.450	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	204	ASP	-1	-0.896	-0.933	37.660	0.028	0.028	0.000	0.000	0.000	0.000
28	B	205	ILE	0	-0.016	-0.019	37.077	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	206	MET	0	0.008	0.014	38.414	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	207	LYS	1	0.929	0.968	41.029	-0.029	-0.029	0.000	0.000	0.000	0.000
31	B	208	LEU	0	-0.047	-0.026	43.282	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	209	GLU	-1	-0.855	-0.955	43.342	0.034	0.034	0.000	0.000	0.000	0.000
33	B	210	THR	0	-0.030	-0.008	44.905	0.000	0.000	0.000	0.000	0.000	0.000
34	B	211	SER	0	0.003	0.001	47.187	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	212	ILE	0	-0.008	-0.009	48.016	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	213	ARG	1	0.860	0.950	44.509	-0.034	-0.034	0.000	0.000	0.000	0.000
37	B	214	GLU	-1	-0.903	-0.934	50.928	0.022	0.022	0.000	0.000	0.000	0.000
38	B	215	LEU	0	-0.016	-0.013	53.348	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	216	HIS	0	-0.061	-0.038	53.277	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	217	ASP	-1	-0.901	-0.968	54.339	0.024	0.024	0.000	0.000	0.000	0.000
41	B	218	MET	0	0.003	0.000	56.743	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	219	PHE	0	-0.059	-0.038	57.548	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	220	MET	0	-0.031	-0.024	57.221	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	221	ASP	-1	-0.857	-0.928	60.633	0.019	0.019	0.000	0.000	0.000	0.000
45	B	222	MET	0	-0.067	-0.028	63.008	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	223	ALA	0	-0.008	-0.008	63.916	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	224	MET	0	0.012	0.033	61.804	0.000	0.000	0.000	0.000	0.000	0.000
48	B	225	LEU	0	-0.012	0.020	66.525	0.000	0.000	0.000	0.000	0.000	0.000
49	B	226	VAL	0	-0.079	-0.042	68.761	0.000	0.000	0.000	0.000	0.000	0.000
50	B	227	GLU	-1	-0.898	-0.951	68.948	0.013	0.013	0.000	0.000	0.000	0.000
51	B	228	SER	0	-0.047	-0.030	70.279	0.000	0.000	0.000	0.000	0.000	0.000
52	B	229	GLN	0	-0.138	-0.089	71.720	0.000	0.000	0.000	0.000	0.000	0.000
53	B	230	GLY	0	0.108	0.053	74.211	0.000	0.000	0.000	0.000	0.000	0.000
54	B	231	GLU	-1	-0.796	-0.909	74.619	0.012	0.012	0.000	0.000	0.000	0.000
55	B	232	MET	0	-0.180	-0.096	76.024	0.000	0.000	0.000	0.000	0.000	0.000
56	B	233	ILE	0	-0.050	-0.043	77.474	0.000	0.000	0.000	0.000	0.000	0.000
57	B	234	ASP	-1	-0.840	-0.894	79.314	0.010	0.010	0.000	0.000	0.000	0.000
58	B	235	ARG	1	0.888	0.935	79.197	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	236	ILE	0	-0.125	-0.038	82.753	0.000	0.000	0.000	0.000	0.000	0.000
60	B	237	GLU	-1	-0.854	-0.923	84.409	0.008	0.008	0.000	0.000	0.000	0.000
61	B	238	TYR	0	0.048	0.018	86.072	0.000	0.000	0.000	0.000	0.000	0.000
62	B	239	ASN	0	0.002	-0.015	87.386	0.000	0.000	0.000	0.000	0.000	0.000
63	B	240	VAL	0	-0.056	-0.042	88.315	0.000	0.000	0.000	0.000	0.000	0.000
64	B	241	GLU	-1	-1.040	-0.987	88.832	0.007	0.007	0.000	0.000	0.000	0.000
65	B	242	ALA	0	0.026	-0.030	91.701	0.000	0.000	0.000	0.000	0.000	0.000
66	B	243	ALA	0	-0.016	0.021	93.066	0.000	0.000	0.000	0.000	0.000	0.000
67	B	244	VAL	0	-0.018	-0.038	94.178	0.000	0.000	0.000	0.000	0.000	0.000
68	B	245	ASP	-1	-0.790	-0.898	96.131	0.006	0.006	0.000	0.000	0.000	0.000
69	B	246	TYR	0	0.004	0.031	96.595	0.000	0.000	0.000	0.000	0.000	0.000
70	B	247	ILE	0	-0.123	-0.024	99.096	0.000	0.000	0.000	0.000	0.000	0.000
71	B	248	GLU	-1	-0.835	-0.927	100.308	0.005	0.005	0.000	0.000	0.000	0.000
72	B	249	THR	0	0.000	-0.012	101.478	0.000	0.000	0.000	0.000	0.000	0.000
73	B	250	ALA	0	-0.015	-0.001	103.875	0.000	0.000	0.000	0.000	0.000	0.000
74	B	251	LYS	1	0.753	0.878	101.167	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	252	VAL	0	0.012	-0.001	106.016	0.000	0.000	0.000	0.000	0.000	0.000
76	B	253	ASP	-1	-0.852	-0.920	108.390	0.005	0.005	0.000	0.000	0.000	0.000
77	B	254	THR	0	-0.066	-0.034	108.664	0.000	0.000	0.000	0.000	0.000	0.000
78	B	255	LYS	1	0.965	0.987	111.439	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	256	LYS	1	0.839	0.933	113.721	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	257	ALA	0	0.013	-0.006	115.136	0.000	0.000	0.000	0.000	0.000	0.000
81	B	258	VAL	0	-0.045	-0.015	117.087	0.000	0.000	0.000	0.000	0.000	0.000
82	B	259	LYS	1	0.987	0.993	117.848	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:178:GLY)