FMO DATABASE

FMODB ID: 94RZ2

Calculation Name: 5LFJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LFJ

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKX3

Base Structure: X-ray

Registration Date: 2023-06-22

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-804554.127222
FMO2-HF: Nuclear repulsion	761724.641425
FMO2-HF: Total energy	-42829.485797
FMO2-MP2: Total energy	-42954.891877

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:37:LEU)

Summations of interaction energy for fragment #1(A:37: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.
-8.951	-4.602	1.036	-1.515	-3.868	0.001

Interaction energy analysis for fragmet #1(A:37:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.013

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

Sort

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	39	ASP	-1	-0.957	-0.978	2.424	-3.637	-0.798	0.643	-1.207	-2.275	0.002
4	A	40	LEU	0	0.016	0.027	2.504	-1.307	-0.051	0.395	-0.293	-1.357	-0.001
5	A	41	VAL	0	-0.021	-0.014	4.896	0.498	0.605	-0.001	-0.007	-0.099	0.000
6	A	42	GLU	-1	-0.765	-0.868	8.296	-0.469	-0.469	0.000	0.000	0.000	0.000
7	A	43	GLN	0	-0.069	-0.039	9.883	0.252	0.252	0.000	0.000	0.000	0.000
8	A	44	PRO	0	0.034	0.001	10.194	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	45	ALA	0	-0.007	-0.005	12.929	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	46	LYS	1	0.720	0.843	16.352	0.205	0.205	0.000	0.000	0.000	0.000
11	A	47	VAL	0	0.082	0.039	12.878	0.014	0.014	0.000	0.000	0.000	0.000
12	A	48	MET	0	0.025	0.018	15.551	0.013	0.013	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.916	0.970	17.524	0.071	0.071	0.000	0.000	0.000	0.000
14	A	50	ILE	0	0.001	0.003	19.105	0.010	0.010	0.000	0.000	0.000	0.000
15	A	51	GLY	0	0.066	0.031	19.176	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	52	THR	0	-0.059	-0.037	20.022	0.016	0.016	0.000	0.000	0.000	0.000
17	A	53	MET	0	-0.036	-0.009	22.969	0.013	0.013	0.000	0.000	0.000	0.000
18	A	54	ILE	0	0.016	0.008	20.982	0.008	0.008	0.000	0.000	0.000	0.000
19	A	55	LYS	1	0.857	0.914	22.936	0.095	0.095	0.000	0.000	0.000	0.000
20	A	56	GLN	0	-0.012	-0.007	25.132	0.011	0.011	0.000	0.000	0.000	0.000
21	A	57	LEU	0	0.009	-0.001	27.447	0.005	0.005	0.000	0.000	0.000	0.000
22	A	58	LEU	0	-0.001	0.007	25.994	0.005	0.005	0.000	0.000	0.000	0.000
23	A	59	GLU	-1	-0.981	-1.011	28.246	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	60	GLU	-1	-0.903	-0.946	31.279	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	61	VAL	0	-0.053	-0.016	31.835	0.003	0.003	0.000	0.000	0.000	0.000
26	A	62	ARG	1	0.808	0.891	28.418	0.091	0.091	0.000	0.000	0.000	0.000
27	A	63	ALA	0	-0.006	0.024	34.676	0.004	0.004	0.000	0.000	0.000	0.000
28	A	64	ALA	0	-0.040	-0.025	37.171	0.005	0.005	0.000	0.000	0.000	0.000
29	A	65	PRO	0	-0.037	-0.017	38.581	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	66	LEU	0	0.010	0.022	35.396	0.002	0.002	0.000	0.000	0.000	0.000
31	A	67	ASP	-1	-0.844	-0.901	40.022	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	68	GLU	-1	-0.929	-0.969	40.157	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	69	ALA	0	-0.013	0.001	39.475	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	70	SER	0	-0.043	-0.069	37.488	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	71	ARG	1	0.897	0.968	35.594	0.075	0.075	0.000	0.000	0.000	0.000
36	A	72	ASN	0	0.031	0.011	34.673	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	73	ARG	1	0.955	0.987	34.065	0.065	0.065	0.000	0.000	0.000	0.000
38	A	74	LEU	0	-0.022	-0.011	29.631	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	75	ARG	1	0.846	0.932	30.042	0.103	0.103	0.000	0.000	0.000	0.000
40	A	76	ASP	-1	-0.851	-0.927	29.517	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	77	ILE	0	-0.045	-0.026	27.231	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	78	HIS	0	0.034	0.038	24.198	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	79	ALA	0	0.029	0.017	24.523	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	80	THR	0	-0.069	-0.048	24.240	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	81	SER	0	-0.049	-0.041	22.517	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	82	ILE	0	0.068	0.029	19.675	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	83	ARG	1	0.973	0.996	19.237	0.160	0.160	0.000	0.000	0.000	0.000
48	A	84	GLU	-1	-0.898	-0.939	19.401	-0.189	-0.189	0.000	0.000	0.000	0.000
49	A	85	LEU	0	-0.023	-0.028	16.007	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	86	GLU	-1	-0.884	-0.945	14.936	-0.438	-0.438	0.000	0.000	0.000	0.000
51	A	87	ASP	-1	-0.844	-0.895	14.631	-0.308	-0.308	0.000	0.000	0.000	0.000
52	A	88	GLY	0	-0.047	-0.019	13.980	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	89	LEU	0	-0.034	-0.023	10.279	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	90	ALA	0	0.062	0.040	6.729	0.059	0.059	0.000	0.000	0.000	0.000
55	A	91	PRO	0	-0.012	-0.019	8.654	0.079	0.079	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.874	-0.939	4.542	-2.972	-2.825	-0.001	-0.008	-0.137	0.000
57	A	93	LEU	0	-0.004	-0.005	7.366	0.123	0.123	0.000	0.000	0.000	0.000
58	A	94	ARG	1	0.735	0.869	10.362	0.803	0.803	0.000	0.000	0.000	0.000
59	A	95	GLU	-1	-0.913	-0.960	12.694	-0.643	-0.643	0.000	0.000	0.000	0.000
60	A	96	GLU	-1	-0.973	-0.993	11.140	-0.820	-0.820	0.000	0.000	0.000	0.000
61	A	97	LEU	0	-0.002	-0.011	13.813	0.088	0.088	0.000	0.000	0.000	0.000
62	A	98	ASP	-1	-0.949	-0.968	16.016	-0.317	-0.317	0.000	0.000	0.000	0.000
63	A	99	ARG	1	0.918	0.970	12.261	0.704	0.704	0.000	0.000	0.000	0.000
64	A	100	LEU	0	-0.092	-0.029	15.995	0.046	0.046	0.000	0.000	0.000	0.000
65	A	101	THR	0	-0.085	-0.032	19.614	0.045	0.045	0.000	0.000	0.000	0.000
66	A	102	LEU	0	0.033	0.027	22.071	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	103	PRO	0	-0.032	-0.024	24.855	0.011	0.011	0.000	0.000	0.000	0.000
68	A	104	PHE	0	0.009	-0.005	26.964	0.007	0.007	0.000	0.000	0.000	0.000
69	A	105	ASN	0	0.028	0.007	30.342	0.000	0.000	0.000	0.000	0.000	0.000
70	A	106	GLU	-1	-0.910	-0.955	33.619	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	107	ASP	-1	-0.935	-0.957	35.197	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	108	ALA	0	-0.083	-0.042	37.311	0.007	0.007	0.000	0.000	0.000	0.000
73	A	109	VAL	0	0.013	0.008	36.914	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	110	PRO	0	0.009	0.019	33.073	0.002	0.002	0.000	0.000	0.000	0.000
75	A	111	SER	0	-0.004	-0.014	35.768	0.007	0.007	0.000	0.000	0.000	0.000
76	A	112	ASP	-1	-0.731	-0.907	34.901	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	113	ALA	0	-0.104	-0.057	33.830	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	114	GLU	-1	-0.842	-0.929	31.913	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	115	LEU	0	0.038	0.026	30.178	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	116	ARG	1	0.928	0.976	28.978	0.089	0.089	0.000	0.000	0.000	0.000
81	A	117	ILE	0	-0.028	-0.017	27.543	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	118	ALA	0	0.060	0.041	25.690	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	119	GLN	0	0.040	0.001	24.128	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	120	ALA	0	-0.025	-0.013	23.690	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	121	GLN	0	-0.047	-0.022	20.794	0.001	0.001	0.000	0.000	0.000	0.000
86	A	122	LEU	0	0.015	0.012	19.261	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	123	VAL	0	-0.001	-0.004	18.835	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	124	GLY	0	0.008	0.006	19.089	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	125	TRP	0	-0.025	-0.021	12.223	0.024	0.024	0.000	0.000	0.000	0.000
90	A	126	LEU	0	0.008	0.000	14.575	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	127	GLU	-1	-0.860	-0.916	14.559	-0.135	-0.135	0.000	0.000	0.000	0.000
92	A	128	GLY	0	-0.009	-0.001	14.344	0.026	0.026	0.000	0.000	0.000	0.000
93	A	129	LEU	0	0.018	0.019	8.444	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	130	PHE	0	-0.037	-0.040	10.137	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	131	HIS	0	0.045	0.020	12.041	0.124	0.124	0.000	0.000	0.000	0.000
96	A	132	GLY	0	0.031	0.027	9.089	0.091	0.091	0.000	0.000	0.000	0.000
97	A	133	ILE	0	-0.008	-0.006	6.482	0.180	0.180	0.000	0.000	0.000	0.000
98	A	134	GLN	0	0.003	0.011	7.953	0.389	0.389	0.000	0.000	0.000	0.000
99	A	135	THR	0	-0.036	-0.028	10.111	0.152	0.152	0.000	0.000	0.000	0.000
100	A	136	ALA	0	-0.009	0.002	5.088	0.135	0.135	0.000	0.000	0.000	0.000
101	A	137	LEU	0	0.021	0.006	7.210	0.303	0.303	0.000	0.000	0.000	0.000
102	A	138	PHE	0	-0.034	-0.013	8.944	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	139	ALA	0	0.025	0.008	8.833	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	140	GLN	0	0.008	0.002	5.505	-0.717	-0.717	0.000	0.000	0.000	0.000
105	A	141	GLN	0	0.013	0.006	10.119	-0.207	-0.207	0.000	0.000	0.000	0.000
106	A	142	MET	0	-0.052	-0.025	13.222	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	143	ALA	0	-0.034	-0.008	11.660	-0.063	-0.063	0.000	0.000	0.000	0.000
108	A	144	ALA	0	-0.051	-0.015	13.637	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	145	ARG	1	0.861	0.936	15.590	-0.507	-0.507	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:LEU)