FMO DATABASE

FMODB ID: VR711

Calculation Name: 4LHF-A-Xray372

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: 2023-06-20

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	OptAll
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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-467537.767251
FMO2-HF: Nuclear repulsion	435138.257068
FMO2-HF: Total energy	-32399.510182
FMO2-MP2: Total energy	-32492.944332

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:7:LEU)

Summations of interaction energy for fragment #1(A:7: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.
-10.834	-3.022	3.683	-3.579	-7.915	-0.021

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.026

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	9	THR	0	0.007	0.000	3.037	-2.138	0.708	0.043	-1.256	-1.632	0.001
4	A	10	ASP	-1	-0.807	-0.880	2.449	-8.872	-5.649	2.626	-2.091	-3.758	-0.023
5	A	11	ALA	0	-0.035	-0.029	3.532	1.033	1.076	0.002	0.248	-0.293	0.000
6	A	12	ILE	0	0.005	0.023	5.511	0.054	0.054	0.000	0.000	0.000	0.000
7	A	13	PRO	0	0.079	0.053	7.992	0.006	0.006	0.000	0.000	0.000	0.000
8	A	14	TYR	0	0.050	0.018	11.249	0.087	0.087	0.000	0.000	0.000	0.000
9	A	15	GLN	0	-0.025	-0.044	13.091	0.042	0.042	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.858	-0.896	9.809	0.384	0.384	0.000	0.000	0.000	0.000
11	A	17	PHE	0	0.050	0.011	8.273	0.063	0.063	0.000	0.000	0.000	0.000
12	A	18	ALA	0	-0.040	-0.026	10.642	0.036	0.036	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.819	0.890	13.167	-0.231	-0.231	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.009	0.015	7.786	0.011	0.011	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.021	0.000	11.737	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.017	0.021	14.108	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.832	0.910	16.974	-0.176	-0.176	0.000	0.000	0.000	0.000
18	A	24	SER	0	0.070	0.032	18.147	0.004	0.004	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.081	0.022	17.870	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.043	0.028	19.118	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.059	-0.016	20.426	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.070	0.030	14.431	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.951	0.979	17.712	0.008	0.008	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.938	0.956	19.400	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	31	MET	0	-0.056	-0.019	16.102	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.040	0.036	14.819	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.863	-0.937	18.207	-0.068	-0.068	0.000	0.000	0.000	0.000
28	A	34	LYS	1	0.787	0.879	21.092	0.048	0.048	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.044	0.032	19.384	0.004	0.004	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.894	0.947	18.003	0.005	0.005	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.016	-0.009	12.411	0.023	0.023	0.000	0.000	0.000	0.000
32	A	38	PRO	0	-0.004	0.020	9.845	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.006	-0.021	11.028	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	40	ILE	0	0.017	0.019	10.091	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.799	-0.888	13.628	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	42	MET	0	-0.011	0.006	15.017	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.026	-0.050	17.365	0.044	0.044	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.834	-0.902	21.205	-0.151	-0.151	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.016	-0.011	22.833	0.006	0.006	0.000	0.000	0.000	0.000
40	A	46	GLN	0	-0.086	-0.039	25.294	0.013	0.013	0.000	0.000	0.000	0.000
41	A	47	SER	0	-0.005	-0.004	26.469	0.015	0.015	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.053	0.041	26.531	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.030	-0.023	25.423	0.007	0.007	0.000	0.000	0.000	0.000
44	A	50	GLY	0	-0.002	0.003	26.634	0.008	0.008	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.767	0.852	24.130	0.112	0.112	0.000	0.000	0.000	0.000
46	A	52	ALA	0	-0.014	0.015	20.853	0.003	0.003	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.056	0.032	20.352	0.014	0.014	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.833	-0.889	15.463	-0.100	-0.100	0.000	0.000	0.000	0.000
49	A	55	TYR	0	-0.047	-0.018	15.234	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	56	TRP	0	0.004	-0.027	9.204	0.030	0.030	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.032	-0.013	8.466	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	58	TYR	0	-0.016	-0.044	5.954	0.118	0.118	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.028	0.001	2.540	-0.566	0.209	0.494	-0.246	-1.022	0.000
54	A	60	PRO	0	0.018	0.020	2.530	-0.323	0.394	0.519	-0.199	-1.038	0.001
55	A	61	ALA	0	0.004	0.013	4.654	0.058	0.097	-0.001	-0.010	-0.027	0.000
56	A	62	TRP	0	0.004	0.004	7.617	0.028	0.028	0.000	0.000	0.000	0.000
57	A	63	ASN	0	0.014	-0.003	3.799	-0.249	-0.080	0.000	-0.025	-0.145	0.000
58	A	64	ASN	0	-0.003	-0.010	7.308	0.049	0.049	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.016	0.018	9.626	0.011	0.011	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.017	-0.013	10.374	0.014	0.014	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.856	0.916	10.928	0.127	0.127	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.034	0.016	12.760	0.008	0.008	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.007	0.012	15.425	0.009	0.009	0.000	0.000	0.000	0.000
64	A	70	TYR	0	-0.053	-0.038	15.833	0.015	0.015	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.834	-0.923	15.501	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	72	SER	0	-0.057	-0.040	18.517	0.004	0.004	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.890	0.982	20.522	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	74	PRO	0	0.042	0.018	23.194	0.000	0.000	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.993	0.988	24.981	0.004	0.004	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.871	-0.937	26.005	0.010	0.010	0.000	0.000	0.000	0.000
71	A	77	ILE	0	-0.027	-0.021	25.263	0.007	0.007	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.725	0.868	19.658	0.012	0.012	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.760	-0.884	22.577	0.033	0.033	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.028	0.022	24.808	0.006	0.006	0.000	0.000	0.000	0.000
75	A	81	TRP	0	-0.026	-0.024	20.548	0.008	0.008	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.014	0.016	22.547	0.007	0.007	0.000	0.000	0.000	0.000
77	A	83	MET	0	0.002	0.001	26.585	0.001	0.001	0.000	0.000	0.000	0.000
78	A	84	TRP	0	-0.048	-0.021	28.606	0.001	0.001	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.049	-0.023	24.046	0.007	0.007	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.006	0.011	28.603	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.059	-0.026	25.550	-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:7:LEU)