FMO DATABASE

FMODB ID: 4J57N

Calculation Name: 1QWX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QWX

Chain ID: B

ChEMBL ID:

UniProt ID: Q7A189

Base Structure: X-ray

Registration Date: 2023-09-23

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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-915138.579623
FMO2-HF: Nuclear repulsion	870043.635162
FMO2-HF: Total energy	-45094.944461
FMO2-MP2: Total energy	-45226.127174

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-4.065	-0.967	0.104	-1.659	-1.544	0.002

Interaction energy analysis for fragmet #1(B:1:MET)

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 : 0.001

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	B	3	GLN	0	-0.017	0.002	3.118	-2.804	0.195	0.105	-1.646	-1.459	0.002
4	B	4	LEU	0	0.002	-0.006	5.817	0.269	0.269	0.000	0.000	0.000	0.000
5	B	5	GLN	0	0.005	0.015	7.889	0.104	0.104	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.013	-0.015	9.673	0.015	0.015	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.009	-0.006	13.691	0.028	0.028	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.008	-0.011	16.543	0.006	0.006	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.033	0.017	19.647	0.019	0.019	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.020	0.017	23.045	0.013	0.013	0.000	0.000	0.000	0.000
11	B	11	TYR	0	0.037	-0.003	25.564	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.740	-0.827	29.224	-0.110	-0.110	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.029	-0.008	30.301	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.081	-0.065	32.229	0.005	0.005	0.000	0.000	0.000	0.000
15	B	15	LYS	1	0.817	0.899	35.225	0.107	0.107	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.035	0.008	31.308	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.022	-0.048	35.834	0.007	0.007	0.000	0.000	0.000	0.000
18	B	18	HIS	0	0.048	0.006	35.643	-0.011	-0.011	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.008	0.006	34.885	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.774	-0.863	33.584	-0.155	-0.155	0.000	0.000	0.000	0.000
21	B	21	GLN	0	-0.004	0.002	31.102	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.090	-0.047	29.967	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	23	ASN	0	0.024	0.005	29.548	-0.016	-0.016	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.024	0.006	25.904	-0.020	-0.020	0.000	0.000	0.000	0.000
25	B	25	ASN	0	-0.031	-0.031	25.479	-0.031	-0.031	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.053	0.004	24.846	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	27	PHE	0	0.019	-0.010	22.035	-0.024	-0.024	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.046	0.018	20.439	-0.052	-0.052	0.000	0.000	0.000	0.000
29	B	29	GLY	0	-0.001	-0.007	17.786	0.023	0.023	0.000	0.000	0.000	0.000
30	B	30	ASN	0	-0.005	0.012	12.656	-0.092	-0.092	0.000	0.000	0.000	0.000
31	B	31	TRP	0	0.053	0.026	13.632	0.041	0.041	0.000	0.000	0.000	0.000
32	B	32	SER	0	-0.037	-0.005	9.515	-0.195	-0.195	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.032	0.011	10.856	0.087	0.087	0.000	0.000	0.000	0.000
34	B	34	HIS	0	0.060	0.018	9.620	-0.457	-0.457	0.000	0.000	0.000	0.000
35	B	35	GLN	0	-0.014	-0.007	9.259	-0.286	-0.286	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.022	-0.011	11.002	-0.032	-0.032	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.017	0.011	4.619	-0.858	-0.759	-0.001	-0.013	-0.085	0.000
38	B	38	LYS	1	0.898	0.959	6.775	0.591	0.591	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.027	-0.038	8.381	0.300	0.300	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.004	-0.007	9.945	-0.026	-0.026	0.000	0.000	0.000	0.000
41	B	41	CYS	0	-0.031	-0.019	12.078	0.094	0.094	0.000	0.000	0.000	0.000
42	B	42	ILE	0	-0.003	0.007	13.911	0.032	0.032	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.933	0.937	15.232	0.389	0.389	0.000	0.000	0.000	0.000
44	B	44	HIS	1	0.859	0.934	19.501	0.188	0.188	0.000	0.000	0.000	0.000
45	B	45	GLY	0	-0.019	-0.001	21.930	0.009	0.009	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.808	-0.878	22.444	-0.139	-0.139	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.863	-0.942	24.614	-0.143	-0.143	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.096	-0.050	25.014	0.003	0.003	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.057	-0.031	20.391	-0.008	-0.008	0.000	0.000	0.000	0.000
50	B	50	HIS	0	0.059	0.037	17.291	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.040	-0.026	15.145	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	52	GLN	0	0.028	0.006	18.196	-0.025	-0.025	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.001	0.005	18.004	-0.034	-0.034	0.000	0.000	0.000	0.000
54	B	54	HIS	0	0.078	0.042	23.280	0.012	0.012	0.000	0.000	0.000	0.000
55	B	55	ILE	0	-0.025	-0.024	26.512	-0.018	-0.018	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.043	-0.024	28.385	0.016	0.016	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.025	-0.021	30.346	0.014	0.014	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.025	0.018	30.369	-0.020	-0.020	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.783	-0.869	31.453	-0.184	-0.184	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.027	-0.014	32.643	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	61	ALA	0	-0.035	0.002	34.687	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	HIS	0	-0.067	-0.058	32.938	0.007	0.007	0.000	0.000	0.000	0.000
63	B	63	GLN	0	0.001	0.020	29.450	-0.017	-0.017	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.869	0.929	27.897	0.218	0.218	0.000	0.000	0.000	0.000
65	B	65	ILE	0	-0.014	0.006	23.805	0.020	0.020	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.963	0.984	26.572	0.213	0.213	0.000	0.000	0.000	0.000
67	B	67	PHE	0	0.015	0.005	20.683	0.018	0.018	0.000	0.000	0.000	0.000
68	B	68	SER	0	0.049	0.034	24.636	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.033	-0.030	21.397	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	70	ILE	0	-0.021	-0.017	23.310	0.016	0.016	0.000	0.000	0.000	0.000
71	B	71	ASP	-1	-0.882	-0.921	22.057	-0.261	-0.261	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.062	-0.045	23.729	0.022	0.022	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.815	-0.896	26.023	-0.197	-0.197	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.800	-0.877	27.962	-0.213	-0.213	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.019	-0.002	22.516	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	76	ILE	0	-0.021	-0.012	25.523	0.002	0.002	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.004	-0.004	19.244	-0.017	-0.017	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.040	-0.032	23.733	0.037	0.037	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.016	0.004	20.009	-0.041	-0.041	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.823	-0.913	23.972	-0.297	-0.297	0.000	0.000	0.000	0.000
81	B	81	TYR	0	0.019	-0.010	24.178	-0.033	-0.033	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.929	-0.953	23.766	-0.304	-0.304	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.783	-0.877	23.238	-0.280	-0.280	0.000	0.000	0.000	0.000
84	B	84	THR	0	-0.011	-0.009	23.498	-0.026	-0.026	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.041	-0.033	19.656	-0.036	-0.036	0.000	0.000	0.000	0.000
86	B	86	HIS	1	0.805	0.894	18.845	0.328	0.328	0.000	0.000	0.000	0.000
87	B	87	ILE	0	0.053	0.042	18.523	0.039	0.039	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.020	-0.012	19.875	-0.056	-0.056	0.000	0.000	0.000	0.000
89	B	89	MET	0	0.005	0.007	17.096	0.003	0.003	0.000	0.000	0.000	0.000
90	B	90	GLN	0	-0.080	-0.053	21.078	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.024	-0.016	21.303	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	92	SER	0	0.014	-0.023	24.240	0.020	0.020	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.033	-0.015	26.907	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.770	0.882	29.420	0.204	0.204	0.000	0.000	0.000	0.000
95	B	95	GLN	0	-0.079	-0.054	32.219	0.023	0.023	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.021	0.030	31.746	0.008	0.008	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.030	-0.020	32.575	0.008	0.008	0.000	0.000	0.000	0.000
98	B	98	GLY	0	0.002	0.003	31.249	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.028	-0.012	28.030	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	SER	0	-0.012	0.011	23.422	0.004	0.004	0.000	0.000	0.000	0.000
101	B	101	ARG	1	0.957	0.967	24.216	0.372	0.372	0.000	0.000	0.000	0.000
102	B	102	PRO	0	0.033	0.014	23.131	-0.034	-0.034	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.035	-0.001	16.681	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.036	0.017	18.241	0.004	0.004	0.000	0.000	0.000	0.000
105	B	105	TYR	0	-0.040	-0.021	12.849	-0.158	-0.158	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.828	-0.913	14.557	-0.440	-0.440	0.000	0.000	0.000	0.000
107	B	107	ARG	1	0.795	0.906	14.427	0.262	0.262	0.000	0.000	0.000	0.000
108	B	108	LEU	0	-0.040	-0.025	9.261	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)