FMO DATABASE

FMODB ID: 53MLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-466115.244711
FMO2-HF: Nuclear repulsion	433716.549629
FMO2-HF: Total energy	-32398.695083
FMO2-MP2: Total energy	-32492.126443

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.
-14.614	-6.827	4.007	-3.853	-7.939	-0.028

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 : -0.045 / q_NPA : -0.033

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	0.009	0.011	3.244	-2.169	0.293	0.009	-1.037	-1.434	0.003
4	A	10	ASP	-1	-0.864	-0.929	2.525	-13.163	-9.648	3.025	-2.499	-4.042	-0.032
5	A	11	ALA	0	-0.018	-0.025	3.715	1.133	1.225	0.002	0.118	-0.211	0.000
6	A	12	ILE	0	-0.026	0.003	5.461	0.092	0.092	0.000	0.000	0.000	0.000
7	A	13	PRO	0	0.072	0.052	8.079	0.032	0.032	0.000	0.000	0.000	0.000
8	A	14	TYR	0	0.039	-0.004	11.252	0.103	0.103	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.040	0.000	12.956	0.042	0.042	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.908	-0.953	9.204	0.514	0.514	0.000	0.000	0.000	0.000
11	A	17	PHE	0	0.028	0.015	8.000	0.077	0.077	0.000	0.000	0.000	0.000
12	A	18	ALA	0	-0.036	-0.028	10.420	0.036	0.036	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.902	0.952	12.960	-0.229	-0.229	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.015	0.009	7.271	0.022	0.022	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.057	-0.022	11.533	0.001	0.001	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.020	0.022	13.641	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.890	0.959	16.216	-0.155	-0.155	0.000	0.000	0.000	0.000
18	A	24	SER	0	0.054	0.020	17.676	0.002	0.002	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.097	0.022	18.054	0.001	0.001	0.000	0.000	0.000	0.000
20	A	26	GLY	0	-0.007	0.000	19.132	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.042	-0.019	20.017	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.075	0.034	14.481	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	29	ARG	1	1.005	1.003	17.694	0.005	0.005	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.972	0.989	19.558	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	31	MET	0	-0.098	-0.042	16.168	0.002	0.002	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.023	0.015	15.240	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.896	-0.938	18.421	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	34	LYS	1	0.819	0.899	21.902	0.040	0.040	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.040	0.046	19.260	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.886	0.932	17.706	0.007	0.007	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.030	-0.021	12.614	0.021	0.021	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.000	0.021	9.728	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	39	VAL	0	0.009	-0.011	10.910	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	40	ILE	0	0.020	0.015	9.959	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.801	-0.860	13.401	-0.195	-0.195	0.000	0.000	0.000	0.000
36	A	42	MET	0	-0.046	-0.002	15.549	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.062	-0.113	17.379	0.049	0.049	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.863	-0.917	21.174	-0.171	-0.171	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.033	0.017	23.357	0.000	0.000	0.000	0.000	0.000	0.000
40	A	46	GLN	0	-0.056	-0.027	25.233	0.015	0.015	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.006	-0.030	27.170	0.019	0.019	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.024	0.040	27.025	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.047	-0.013	25.751	0.007	0.007	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.029	0.003	27.003	0.010	0.010	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.773	0.865	24.754	0.120	0.120	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.006	0.023	21.235	0.005	0.005	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.049	0.032	20.852	0.020	0.020	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.960	-0.968	16.148	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	55	TYR	0	0.033	0.015	15.524	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	56	TRP	0	0.018	-0.008	9.745	0.029	0.029	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.023	-0.009	7.980	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	58	TYR	0	0.034	0.013	6.702	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.018	-0.023	2.592	-0.703	0.163	0.841	-0.285	-1.421	0.000
54	A	60	PRO	0	0.025	0.025	2.860	-0.076	0.630	0.132	-0.131	-0.706	0.001
55	A	61	ALA	0	0.008	0.005	4.807	0.151	0.179	-0.001	-0.005	-0.022	0.000
56	A	62	TRP	0	0.014	0.011	6.980	0.039	0.039	0.000	0.000	0.000	0.000
57	A	63	ASN	0	0.027	-0.002	4.045	-0.185	-0.067	-0.001	-0.014	-0.103	0.000
58	A	64	ASN	0	0.013	0.006	7.621	0.080	0.080	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.022	0.022	9.448	0.020	0.020	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.026	-0.020	9.550	0.020	0.020	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.940	0.982	10.469	0.220	0.220	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.046	0.016	12.650	0.009	0.009	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.018	-0.004	15.199	0.015	0.015	0.000	0.000	0.000	0.000
64	A	70	TYR	0	-0.026	-0.036	15.637	0.015	0.015	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.937	-0.984	15.625	-0.088	-0.088	0.000	0.000	0.000	0.000
66	A	72	SER	0	-0.085	-0.018	18.529	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.912	0.982	20.015	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	74	PRO	0	0.027	0.023	23.153	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.975	0.942	24.873	0.006	0.006	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.876	-0.919	25.909	0.011	0.011	0.000	0.000	0.000	0.000
71	A	77	ILE	0	0.012	-0.008	24.521	0.009	0.009	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.823	0.926	20.144	0.007	0.007	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.860	-0.942	22.774	0.058	0.058	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.004	0.013	24.832	0.005	0.005	0.000	0.000	0.000	0.000
75	A	81	TRP	0	-0.018	-0.022	20.264	0.009	0.009	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.021	0.019	22.333	0.010	0.010	0.000	0.000	0.000	0.000
77	A	83	MET	0	0.002	-0.001	26.163	0.001	0.001	0.000	0.000	0.000	0.000
78	A	84	TRP	0	-0.049	-0.019	28.101	0.000	0.000	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.047	-0.020	23.811	0.007	0.007	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.019	0.012	28.293	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.047	-0.022	25.232	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)