FMO DATABASE

FMODB ID: 3Q59L

Calculation Name: 4QKV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QKV

Chain ID: A

ChEMBL ID:

UniProt ID: O54724

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-441382.835408
FMO2-HF: Nuclear repulsion	403425.825235
FMO2-HF: Total energy	-37957.010174
FMO2-MP2: Total energy	-38069.419861

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:46:ILE)

Summations of interaction energy for fragment #1(A:46:ILE)

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.
-9.889	-2.76	3.982	-3.714	-7.396	-0.015

Interaction energy analysis for fragmet #1(A:46:ILE)

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 : -0.015

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	48	SER	0	-0.025	0.009	2.679	-4.210	-0.595	0.319	-1.657	-2.277	0.000
4	A	49	ASP	-1	-0.856	-0.922	3.263	-3.692	-2.798	0.054	-0.493	-0.454	-0.004
5	A	50	GLN	0	0.072	0.015	5.986	-0.317	-0.317	0.000	0.000	0.000	0.000
6	A	51	VAL	0	-0.001	0.005	2.303	-0.775	-0.349	1.704	-0.457	-1.672	-0.001
7	A	52	ASN	0	0.003	-0.008	2.735	-2.155	-0.383	0.737	-0.796	-1.713	-0.007
8	A	53	GLY	0	0.051	0.033	4.705	0.327	0.402	-0.001	-0.007	-0.067	0.000
9	A	54	VAL	0	-0.004	0.000	6.828	0.214	0.214	0.000	0.000	0.000	0.000
10	A	55	LEU	0	-0.039	-0.023	2.310	-0.449	-0.102	1.169	-0.304	-1.213	-0.003
11	A	56	VAL	0	0.033	0.018	6.619	0.336	0.336	0.000	0.000	0.000	0.000
12	A	57	LEU	0	0.017	0.011	9.414	0.219	0.219	0.000	0.000	0.000	0.000
13	A	58	SER	0	-0.034	-0.011	9.179	0.143	0.143	0.000	0.000	0.000	0.000
14	A	59	LEU	0	-0.045	-0.032	8.059	0.130	0.130	0.000	0.000	0.000	0.000
15	A	60	LEU	0	0.006	-0.006	11.645	0.123	0.123	0.000	0.000	0.000	0.000
16	A	61	ASP	-1	-0.880	-0.939	14.374	-0.417	-0.417	0.000	0.000	0.000	0.000
17	A	62	LYS	1	0.898	0.946	13.274	0.640	0.640	0.000	0.000	0.000	0.000
18	A	63	ILE	0	-0.041	-0.021	14.272	0.054	0.054	0.000	0.000	0.000	0.000
19	A	64	ILE	0	0.041	0.017	17.417	0.046	0.046	0.000	0.000	0.000	0.000
20	A	65	GLY	0	0.031	0.033	19.630	0.037	0.037	0.000	0.000	0.000	0.000
21	A	66	ALA	0	-0.044	-0.030	20.078	0.035	0.035	0.000	0.000	0.000	0.000
22	A	67	VAL	0	-0.029	-0.017	21.301	0.029	0.029	0.000	0.000	0.000	0.000
23	A	68	ASP	-1	-0.849	-0.924	23.524	-0.261	-0.261	0.000	0.000	0.000	0.000
24	A	69	GLN	0	-0.065	-0.031	25.102	0.035	0.035	0.000	0.000	0.000	0.000
25	A	70	ILE	0	-0.026	-0.015	23.721	0.021	0.021	0.000	0.000	0.000	0.000
26	A	71	GLN	0	0.065	0.028	27.530	0.011	0.011	0.000	0.000	0.000	0.000
27	A	72	LEU	0	-0.006	0.013	29.437	0.016	0.016	0.000	0.000	0.000	0.000
28	A	73	THR	0	-0.055	-0.034	29.973	0.015	0.015	0.000	0.000	0.000	0.000
29	A	74	GLN	0	-0.034	-0.032	31.235	0.008	0.008	0.000	0.000	0.000	0.000
30	A	75	ALA	0	0.050	0.032	33.179	0.009	0.009	0.000	0.000	0.000	0.000
31	A	76	GLN	0	-0.036	-0.013	34.504	0.013	0.013	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.047	-0.036	33.699	0.008	0.008	0.000	0.000	0.000	0.000
33	A	78	GLU	-1	-0.927	-0.954	36.789	-0.126	-0.126	0.000	0.000	0.000	0.000
34	A	79	GLU	-1	-0.901	-0.948	39.524	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	80	ARG	1	0.902	0.943	38.340	0.114	0.114	0.000	0.000	0.000	0.000
36	A	81	GLN	0	-0.014	-0.016	40.262	0.005	0.005	0.000	0.000	0.000	0.000
37	A	82	ALA	0	0.008	0.025	43.215	0.005	0.005	0.000	0.000	0.000	0.000
38	A	83	GLU	-1	-0.967	-0.983	45.230	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	84	MET	0	-0.037	-0.027	45.935	0.005	0.005	0.000	0.000	0.000	0.000
40	A	85	GLU	-1	-0.935	-0.945	47.634	-0.070	-0.070	0.000	0.000	0.000	0.000
41	A	86	GLY	0	0.012	0.003	49.448	0.004	0.004	0.000	0.000	0.000	0.000
42	A	87	ALA	0	0.019	0.005	50.757	0.003	0.003	0.000	0.000	0.000	0.000
43	A	88	VAL	0	0.011	-0.008	49.809	0.004	0.004	0.000	0.000	0.000	0.000
44	A	89	GLN	0	-0.010	0.000	52.792	0.005	0.005	0.000	0.000	0.000	0.000
45	A	90	SER	0	0.017	0.014	55.356	0.003	0.003	0.000	0.000	0.000	0.000
46	A	91	ILE	0	0.002	0.013	53.638	0.003	0.003	0.000	0.000	0.000	0.000
47	A	92	GLN	0	-0.017	-0.011	56.589	0.004	0.004	0.000	0.000	0.000	0.000
48	A	93	GLY	0	-0.020	-0.012	58.454	0.002	0.002	0.000	0.000	0.000	0.000
49	A	94	GLU	-1	-0.988	-0.994	60.435	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	95	LEU	0	0.029	0.010	59.271	0.002	0.002	0.000	0.000	0.000	0.000
51	A	96	SER	0	-0.021	-0.016	62.291	0.002	0.002	0.000	0.000	0.000	0.000
52	A	97	LYS	1	0.896	0.950	64.211	0.043	0.043	0.000	0.000	0.000	0.000
53	A	98	LEU	0	0.066	0.033	64.748	0.002	0.002	0.000	0.000	0.000	0.000
54	A	99	GLY	0	0.024	0.012	66.255	0.001	0.001	0.000	0.000	0.000	0.000
55	A	100	LYS	1	0.934	0.961	66.667	0.039	0.039	0.000	0.000	0.000	0.000
56	A	101	ALA	0	0.013	0.012	70.021	0.001	0.001	0.000	0.000	0.000	0.000
57	A	102	HIS	0	0.036	0.006	70.286	0.001	0.001	0.000	0.000	0.000	0.000
58	A	103	ALA	0	-0.001	0.011	71.939	0.001	0.001	0.000	0.000	0.000	0.000
59	A	104	THR	0	0.005	0.004	73.640	0.001	0.001	0.000	0.000	0.000	0.000
60	A	105	THR	0	0.000	0.004	75.064	0.001	0.001	0.000	0.000	0.000	0.000
61	A	106	SER	0	0.001	-0.005	74.714	0.001	0.001	0.000	0.000	0.000	0.000
62	A	107	ASN	0	0.009	0.003	76.760	0.001	0.001	0.000	0.000	0.000	0.000
63	A	108	THR	0	0.003	0.010	79.376	0.001	0.001	0.000	0.000	0.000	0.000
64	A	109	VAL	0	0.011	0.007	78.824	0.001	0.001	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.016	0.000	80.584	0.001	0.001	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.970	0.962	82.355	0.023	0.023	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.009	-0.020	83.840	0.001	0.001	0.000	0.000	0.000	0.000
68	A	113	LEU	0	0.004	-0.001	82.476	0.001	0.001	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.853	-0.923	86.020	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	115	LYS	1	0.784	0.893	87.824	0.020	0.020	0.000	0.000	0.000	0.000
71	A	116	VAL	0	0.062	0.041	88.279	0.001	0.001	0.000	0.000	0.000	0.000
72	A	117	ARG	1	0.939	0.958	89.119	0.016	0.016	0.000	0.000	0.000	0.000
73	A	118	LYS	1	1.006	1.013	92.425	0.017	0.017	0.000	0.000	0.000	0.000
74	A	119	VAL	0	0.022	0.019	94.033	0.000	0.000	0.000	0.000	0.000	0.000
75	A	120	SER	0	-0.040	-0.029	94.089	0.000	0.000	0.000	0.000	0.000	0.000
76	A	121	VAL	0	0.038	0.032	96.160	0.000	0.000	0.000	0.000	0.000	0.000
77	A	122	ASN	0	0.018	0.001	98.209	0.000	0.000	0.000	0.000	0.000	0.000
78	A	123	VAL	0	0.021	0.013	97.969	0.000	0.000	0.000	0.000	0.000	0.000
79	A	124	LYS	1	0.909	0.951	99.025	0.013	0.013	0.000	0.000	0.000	0.000
80	A	125	THR	0	-0.015	0.017	101.681	0.000	0.000	0.000	0.000	0.000	0.000
81	A	126	VAL	0	0.048	0.029	103.777	0.000	0.000	0.000	0.000	0.000	0.000
82	A	127	ARG	1	0.854	0.883	102.591	0.011	0.011	0.000	0.000	0.000	0.000
83	A	128	GLY	0	0.029	0.027	105.285	0.000	0.000	0.000	0.000	0.000	0.000
84	A	129	SER	0	-0.070	-0.044	106.995	0.000	0.000	0.000	0.000	0.000	0.000
85	A	130	LEU	0	0.045	0.036	107.455	0.000	0.000	0.000	0.000	0.000	0.000
86	A	131	GLU	-1	-0.758	-0.881	107.294	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	132	ARG	1	0.887	0.959	108.777	0.010	0.010	0.000	0.000	0.000	0.000
88	A	133	GLN	0	0.019	0.000	113.215	0.000	0.000	0.000	0.000	0.000	0.000
89	A	134	ALA	0	0.030	0.021	113.349	0.000	0.000	0.000	0.000	0.000	0.000
90	A	135	GLY	0	-0.013	-0.009	115.222	0.000	0.000	0.000	0.000	0.000	0.000
91	A	136	GLN	0	-0.037	-0.042	116.345	0.000	0.000	0.000	0.000	0.000	0.000
92	A	137	ILE	0	0.076	0.051	117.323	0.000	0.000	0.000	0.000	0.000	0.000
93	A	138	LYS	1	1.018	1.012	119.006	0.008	0.008	0.000	0.000	0.000	0.000
94	A	139	LYS	1	0.851	0.915	120.351	0.008	0.008	0.000	0.000	0.000	0.000
95	A	140	LEU	0	-0.020	-0.012	122.962	0.000	0.000	0.000	0.000	0.000	0.000
96	A	141	GLU	-1	-0.931	-0.962	122.029	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	142	VAL	0	-0.055	-0.029	124.421	0.000	0.000	0.000	0.000	0.000	0.000
98	A	143	ASN	0	-0.104	-0.041	126.367	0.000	0.000	0.000	0.000	0.000	0.000
99	A	144	GLU	-1	-0.988	-0.997	128.070	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	145	ALA	0	-0.023	-0.030	128.472	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	GLU	-1	-0.990	-0.945	130.313	-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:46:ILE)