FMO DATABASE

FMODB ID: 539RZ

Calculation Name: 4LHF-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LHF

Chain ID: A

ChEMBL ID:

UniProt ID: P07695

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	83
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-471121.239608
FMO2-HF: Nuclear repulsion	438551.698092
FMO2-HF: Total energy	-32569.541516
FMO2-MP2: Total energy	-32663.510523

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
1.105	2.069	-0.006	-0.431	-0.527	-0.001

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / 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	8	MET	0	0.002	0.010	3.814	0.898	1.862	-0.006	-0.431	-0.527	-0.001
4	A	9	THR	0	0.012	0.013	6.251	0.379	0.379	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.860	-0.926	8.279	-1.196	-1.196	0.000	0.000	0.000	0.000
6	A	11	ALA	0	-0.018	-0.024	10.119	0.101	0.101	0.000	0.000	0.000	0.000
7	A	12	ILE	0	-0.022	0.004	11.527	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.069	0.051	14.324	0.030	0.030	0.000	0.000	0.000	0.000
9	A	14	TYR	0	0.035	-0.007	17.536	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	15	GLN	0	0.036	-0.002	19.571	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.906	-0.952	14.247	-0.331	-0.331	0.000	0.000	0.000	0.000
12	A	17	PHE	0	0.032	0.017	14.486	0.000	0.000	0.000	0.000	0.000	0.000
13	A	18	ALA	0	-0.037	-0.029	16.513	0.015	0.015	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.902	0.953	17.554	0.249	0.249	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.014	0.010	11.894	0.015	0.015	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.060	-0.023	15.820	0.025	0.025	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.023	0.024	18.107	0.028	0.028	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.889	0.959	21.004	0.175	0.175	0.000	0.000	0.000	0.000
19	A	24	SER	0	0.058	0.021	22.914	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	25	THR	0	0.095	0.021	24.205	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	26	GLY	0	-0.007	-0.001	25.242	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.041	-0.018	25.899	0.003	0.003	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.076	0.035	21.076	0.004	0.004	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.995	0.999	24.187	0.121	0.121	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.976	0.990	26.348	0.108	0.108	0.000	0.000	0.000	0.000
26	A	31	MET	0	-0.095	-0.040	22.061	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	ILE	0	0.023	0.015	22.162	0.000	0.000	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.902	-0.941	25.453	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.823	0.902	28.842	0.100	0.100	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.041	0.047	26.597	0.005	0.005	0.000	0.000	0.000	0.000
31	A	36	LYS	1	0.886	0.932	24.087	0.127	0.127	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.029	-0.021	19.084	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	38	PRO	0	0.000	0.022	17.062	0.019	0.019	0.000	0.000	0.000	0.000
34	A	39	VAL	0	0.006	-0.012	18.429	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	40	ILE	0	0.024	0.016	17.190	0.015	0.015	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.808	-0.866	20.780	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	42	MET	0	-0.047	-0.003	21.761	0.002	0.002	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.043	-0.103	23.767	0.004	0.004	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.862	-0.915	27.510	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	45	PRO	0	0.027	0.013	29.309	0.001	0.001	0.000	0.000	0.000	0.000
41	A	46	GLN	0	-0.071	-0.037	31.334	0.006	0.006	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.030	-0.031	33.623	0.003	0.003	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.065	0.046	33.724	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.030	0.021	33.018	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.025	-0.015	34.115	0.003	0.003	0.000	0.000	0.000	0.000
46	A	51	ARG	1	0.749	0.877	28.037	0.112	0.112	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.034	0.022	28.281	0.002	0.002	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.024	0.008	27.546	0.008	0.008	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.956	-0.974	22.194	-0.198	-0.198	0.000	0.000	0.000	0.000
50	A	55	TYR	0	0.029	0.015	22.398	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	56	TRP	0	0.020	-0.007	15.315	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	57	VAL	0	-0.018	-0.007	15.002	0.018	0.018	0.000	0.000	0.000	0.000
53	A	58	TYR	0	0.032	0.013	13.306	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.019	-0.022	9.375	0.049	0.049	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.028	0.027	9.647	0.033	0.033	0.000	0.000	0.000	0.000
56	A	61	ALA	0	0.008	0.006	11.410	0.075	0.075	0.000	0.000	0.000	0.000
57	A	62	TRP	0	0.011	0.009	12.733	0.078	0.078	0.000	0.000	0.000	0.000
58	A	63	ASN	0	0.032	0.000	9.525	0.143	0.143	0.000	0.000	0.000	0.000
59	A	64	ASN	0	0.010	0.005	12.371	0.055	0.055	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.027	0.023	14.440	0.049	0.049	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.030	-0.021	14.053	0.039	0.039	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.942	0.983	12.546	0.129	0.129	0.000	0.000	0.000	0.000
63	A	68	LEU	0	0.047	0.016	16.353	0.029	0.029	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.019	-0.004	19.605	0.020	0.020	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.026	-0.036	18.530	0.014	0.014	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.938	-0.985	17.899	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	72	SER	0	-0.084	-0.018	21.485	0.013	0.013	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.910	0.981	23.038	0.079	0.079	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.028	0.022	26.144	0.003	0.003	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.975	0.942	26.648	0.004	0.004	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.875	-0.918	27.706	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	77	ILE	0	0.012	-0.008	26.781	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.822	0.927	21.933	0.033	0.033	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.859	-0.942	23.600	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.006	0.013	25.615	0.006	0.006	0.000	0.000	0.000	0.000
76	A	81	TRP	0	-0.015	-0.021	20.006	0.005	0.005	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.032	0.021	21.708	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	MET	0	-0.013	-0.009	25.709	0.005	0.005	0.000	0.000	0.000	0.000
79	A	84	TRP	0	-0.040	-0.016	27.956	0.002	0.002	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.048	-0.021	23.057	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	GLY	0	-0.026	0.007	27.245	0.005	0.005	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.062	-0.031	23.616	0.005	0.005	0.000	0.000	0.000	0.000
83	A	88	NME	0	0.008	0.011	27.706	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )