FMO DATABASE

FMODB ID: 5J4MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-915519.391972
FMO2-HF: Nuclear repulsion	870424.350499
FMO2-HF: Total energy	-45095.041473
FMO2-MP2: Total energy	-45226.199188

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.
-3.595	-1.053	0.025	-1.319	-1.248	0.004

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 : 0.007 / 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	-0.004	0.006	3.391	-1.912	0.525	0.026	-1.295	-1.168	0.004
4	B	4	LEU	0	0.013	-0.007	5.926	0.233	0.233	0.000	0.000	0.000	0.000
5	B	5	GLN	0	0.006	0.017	8.053	0.077	0.077	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.013	-0.012	10.221	0.023	0.023	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.001	-0.005	13.944	0.017	0.017	0.000	0.000	0.000	0.000
8	B	8	ASN	0	0.025	0.016	16.527	0.016	0.016	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.037	0.018	19.754	0.023	0.023	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.001	0.014	23.134	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	TYR	0	0.054	0.006	25.722	0.000	0.000	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.747	-0.833	29.376	-0.115	-0.115	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.014	-0.017	30.358	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.066	-0.056	32.245	0.006	0.006	0.000	0.000	0.000	0.000
15	B	15	LYS	1	0.783	0.876	35.264	0.112	0.112	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.003	0.022	31.641	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.017	-0.044	35.961	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	HIS	0	0.038	0.002	35.615	-0.012	-0.012	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.024	0.029	34.770	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.778	-0.865	33.521	-0.154	-0.154	0.000	0.000	0.000	0.000
21	B	21	GLN	0	-0.024	-0.009	31.060	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.046	-0.045	29.813	-0.013	-0.013	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.005	-0.008	29.338	-0.016	-0.016	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.015	0.000	26.008	-0.020	-0.020	0.000	0.000	0.000	0.000
25	B	25	ASN	0	-0.027	-0.033	25.446	-0.034	-0.034	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.048	0.006	24.898	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	27	PHE	0	0.021	-0.002	21.910	-0.022	-0.022	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.051	0.013	20.365	-0.052	-0.052	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.004	-0.002	17.768	0.021	0.021	0.000	0.000	0.000	0.000
30	B	30	ASN	0	-0.008	0.004	12.466	-0.084	-0.084	0.000	0.000	0.000	0.000
31	B	31	TRP	0	0.034	0.017	13.419	0.060	0.060	0.000	0.000	0.000	0.000
32	B	32	SER	0	-0.047	-0.015	9.632	-0.192	-0.192	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.033	0.005	10.597	0.099	0.099	0.000	0.000	0.000	0.000
34	B	34	HIS	0	0.061	0.023	9.094	-0.481	-0.481	0.000	0.000	0.000	0.000
35	B	35	GLN	0	-0.033	-0.009	9.167	-0.227	-0.227	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.022	-0.011	11.000	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.021	0.004	4.270	-1.245	-1.140	-0.001	-0.024	-0.080	0.000
38	B	38	LYS	1	0.883	0.957	6.674	0.551	0.551	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.025	-0.030	8.093	0.296	0.296	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.016	-0.013	9.784	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	CYS	0	-0.031	-0.019	12.094	0.083	0.083	0.000	0.000	0.000	0.000
42	B	42	ILE	0	0.026	0.029	14.006	0.042	0.042	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.909	0.920	14.643	0.414	0.414	0.000	0.000	0.000	0.000
44	B	44	HIS	1	0.847	0.933	19.726	0.193	0.193	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.003	0.001	21.897	0.003	0.003	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.822	-0.866	22.613	-0.150	-0.150	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.847	-0.934	24.566	-0.155	-0.155	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.105	-0.061	25.039	0.006	0.006	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.053	-0.040	20.386	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	50	HIS	0	0.039	0.028	17.301	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.039	-0.028	15.260	-0.025	-0.025	0.000	0.000	0.000	0.000
52	B	52	GLN	0	0.016	0.005	18.403	-0.021	-0.021	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.015	-0.002	17.943	-0.034	-0.034	0.000	0.000	0.000	0.000
54	B	54	HIS	0	0.071	0.042	23.237	0.011	0.011	0.000	0.000	0.000	0.000
55	B	55	ILE	0	-0.012	-0.016	26.532	-0.016	-0.016	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.014	-0.004	28.345	0.017	0.017	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.041	-0.030	30.122	0.014	0.014	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.042	0.021	30.098	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.772	-0.857	31.299	-0.185	-0.185	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.022	-0.009	32.420	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	61	ALA	0	-0.043	-0.002	34.446	0.004	0.004	0.000	0.000	0.000	0.000
62	B	62	HIS	0	-0.085	-0.063	32.715	0.009	0.009	0.000	0.000	0.000	0.000
63	B	63	GLN	0	0.000	0.013	29.486	-0.017	-0.017	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.869	0.928	27.711	0.217	0.217	0.000	0.000	0.000	0.000
65	B	65	ILE	0	-0.016	0.007	23.744	0.020	0.020	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.951	0.977	26.670	0.219	0.219	0.000	0.000	0.000	0.000
67	B	67	PHE	0	0.017	0.002	20.605	0.015	0.015	0.000	0.000	0.000	0.000
68	B	68	SER	0	0.037	0.032	24.566	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.040	-0.042	21.307	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	70	ILE	0	-0.028	-0.015	23.327	0.016	0.016	0.000	0.000	0.000	0.000
71	B	71	ASP	-1	-0.869	-0.907	22.185	-0.276	-0.276	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.065	-0.050	24.009	0.017	0.017	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.807	-0.893	26.082	-0.202	-0.202	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.777	-0.864	28.121	-0.210	-0.210	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.037	-0.013	22.381	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	76	ILE	0	-0.027	-0.012	25.280	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.023	-0.002	19.091	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.041	-0.032	23.739	0.041	0.041	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.019	0.005	19.824	-0.046	-0.046	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.818	-0.907	23.798	-0.295	-0.295	0.000	0.000	0.000	0.000
81	B	81	TYR	0	0.032	-0.004	23.920	-0.034	-0.034	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.932	-0.967	23.569	-0.307	-0.307	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.783	-0.867	22.905	-0.271	-0.271	0.000	0.000	0.000	0.000
84	B	84	THR	0	-0.006	-0.001	23.317	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.027	-0.020	19.162	-0.030	-0.030	0.000	0.000	0.000	0.000
86	B	86	HIS	1	0.766	0.859	18.547	0.318	0.318	0.000	0.000	0.000	0.000
87	B	87	ILE	0	0.056	0.041	18.355	0.035	0.035	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.028	-0.015	19.933	-0.047	-0.047	0.000	0.000	0.000	0.000
89	B	89	MET	0	0.015	0.013	16.876	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	GLN	0	-0.078	-0.051	21.128	0.005	0.005	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.022	-0.017	21.028	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	92	SER	0	0.023	-0.008	24.187	0.020	0.020	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.040	-0.009	26.986	-0.009	-0.009	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.791	0.878	29.644	0.202	0.202	0.000	0.000	0.000	0.000
95	B	95	GLN	0	-0.083	-0.052	32.727	0.023	0.023	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.024	0.030	32.052	0.007	0.007	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.025	-0.022	32.584	0.009	0.009	0.000	0.000	0.000	0.000
98	B	98	GLY	0	0.012	0.015	31.457	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.041	-0.028	27.681	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	SER	0	-0.026	0.006	23.465	0.004	0.004	0.000	0.000	0.000	0.000
101	B	101	ARG	1	0.972	0.972	24.017	0.372	0.372	0.000	0.000	0.000	0.000
102	B	102	PRO	0	0.035	0.014	23.295	-0.032	-0.032	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.052	-0.011	16.870	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.039	0.016	17.970	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	105	TYR	0	-0.022	-0.016	12.762	-0.164	-0.164	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.811	-0.891	14.332	-0.444	-0.444	0.000	0.000	0.000	0.000
107	B	107	ARG	1	0.794	0.905	13.919	0.242	0.242	0.000	0.000	0.000	0.000
108	B	108	LEU	0	-0.040	-0.026	9.178	0.024	0.024	0.000	0.000	0.000	0.000

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