FMO DATABASE

FMODB ID: 72G8K

Calculation Name: 3WX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WX6

Chain ID: A

ChEMBL ID:

UniProt ID: Q63K67

Base Structure: X-ray

Registration Date: 2023-06-21

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-940577.211647
FMO2-HF: Nuclear repulsion	893609.375733
FMO2-HF: Total energy	-46967.835914
FMO2-MP2: Total energy	-47103.556631

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.
-17.323	-7.098	17.561	-7.975	-19.814	-0.026

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 : -0.019 / q_NPA : -0.006

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	9	VAL	0	-0.018	-0.020	2.259	-2.321	0.775	3.599	-1.791	-4.905	0.004
4	A	10	LYS	1	0.906	0.946	3.737	0.872	1.045	0.012	-0.020	-0.165	0.000
5	A	11	GLY	0	0.022	0.015	7.449	0.103	0.103	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.818	0.882	9.460	0.348	0.348	0.000	0.000	0.000	0.000
7	A	13	THR	0	-0.050	-0.028	12.605	0.015	0.015	0.000	0.000	0.000	0.000
8	A	14	GLN	0	-0.082	-0.072	10.538	0.014	0.014	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.020	0.039	11.877	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.883	-0.946	8.345	-1.559	-1.559	0.000	0.000	0.000	0.000
11	A	17	ILE	0	-0.023	0.001	5.332	0.202	0.202	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.978	0.989	5.632	0.642	0.642	0.000	0.000	0.000	0.000
13	A	32	ILE	0	-0.085	-0.059	4.878	0.220	0.313	-0.001	-0.006	-0.086	0.000
14	A	33	LEU	0	0.013	0.006	4.349	-0.317	-0.179	-0.001	-0.010	-0.127	0.000
15	A	34	ALA	0	0.038	0.029	4.325	-1.047	-0.932	-0.001	-0.016	-0.099	0.000
16	A	35	PHE	0	0.056	0.006	6.123	-0.106	-0.106	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.793	0.895	8.024	-0.706	-0.706	0.000	0.000	0.000	0.000
18	A	37	ASN	0	0.016	0.011	9.990	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	38	ASP	-1	-0.810	-0.879	11.221	0.434	0.434	0.000	0.000	0.000	0.000
20	A	39	TYR	0	-0.022	-0.025	13.826	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	40	ASP	-1	-0.902	-0.939	16.125	0.197	0.197	0.000	0.000	0.000	0.000
22	A	41	MET	0	-0.020	-0.015	19.706	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	42	PRO	0	-0.003	0.017	22.652	0.000	0.000	0.000	0.000	0.000	0.000
24	A	43	ALA	0	0.025	0.004	26.175	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.928	0.974	29.008	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	45	LEU	0	0.009	0.001	26.934	0.005	0.005	0.000	0.000	0.000	0.000
27	A	46	GLN	0	-0.052	-0.037	29.688	0.000	0.000	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.869	-0.941	31.423	0.037	0.037	0.000	0.000	0.000	0.000
29	A	48	GLY	0	0.025	0.012	32.691	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	49	LEU	0	-0.079	-0.021	26.391	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	50	THR	0	0.034	0.006	24.533	0.005	0.005	0.000	0.000	0.000	0.000
32	A	51	PRO	0	0.074	0.013	23.436	0.006	0.006	0.000	0.000	0.000	0.000
33	A	52	ALA	0	0.011	0.003	19.664	0.013	0.013	0.000	0.000	0.000	0.000
34	A	53	ALA	0	-0.016	0.007	20.284	0.010	0.010	0.000	0.000	0.000	0.000
35	A	54	ALA	0	-0.028	-0.005	22.622	0.006	0.006	0.000	0.000	0.000	0.000
36	A	55	ALA	0	0.019	0.025	19.202	0.011	0.011	0.000	0.000	0.000	0.000
37	A	56	ARG	1	0.834	0.903	17.295	-0.146	-0.146	0.000	0.000	0.000	0.000
38	A	57	GLY	0	0.058	0.031	13.630	0.022	0.022	0.000	0.000	0.000	0.000
39	A	58	THR	0	-0.056	-0.051	11.314	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	59	ILE	0	0.019	0.034	5.714	0.046	0.046	0.000	0.000	0.000	0.000
41	A	60	THR	0	-0.023	-0.016	8.126	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	61	LEU	0	-0.016	-0.016	2.302	-0.314	-0.423	2.269	-0.411	-1.749	0.001
43	A	62	THR	0	-0.011	0.025	6.342	-0.247	-0.247	0.000	0.000	0.000	0.000
44	A	63	LYS	1	0.858	0.922	4.332	-0.572	-0.418	-0.001	-0.009	-0.144	0.000
45	A	64	GLU	-1	-0.803	-0.910	8.350	0.486	0.486	0.000	0.000	0.000	0.000
46	A	65	MET	0	-0.056	-0.007	9.283	0.050	0.050	0.000	0.000	0.000	0.000
47	A	66	ASP	-1	-0.802	-0.907	9.633	-0.248	-0.248	0.000	0.000	0.000	0.000
48	A	67	ARG	1	0.871	0.908	10.108	0.293	0.293	0.000	0.000	0.000	0.000
49	A	68	SER	0	-0.012	0.021	5.245	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	69	SER	0	0.024	-0.003	7.657	0.028	0.028	0.000	0.000	0.000	0.000
51	A	70	PRO	0	0.011	0.003	9.240	0.016	0.016	0.000	0.000	0.000	0.000
52	A	71	GLN	0	-0.013	-0.013	8.501	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	72	PHE	0	0.023	0.007	2.275	-0.503	-0.440	1.680	-0.377	-1.367	0.002
54	A	73	LEU	0	0.042	0.022	7.901	0.002	0.002	0.000	0.000	0.000	0.000
55	A	74	GLN	0	-0.045	-0.029	11.449	0.008	0.008	0.000	0.000	0.000	0.000
56	A	75	ALA	0	-0.006	-0.011	8.998	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	76	LEU	0	-0.005	0.002	10.757	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	77	GLY	0	-0.010	0.005	12.062	0.001	0.001	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.869	0.932	14.588	0.080	0.080	0.000	0.000	0.000	0.000
60	A	79	ARG	1	0.929	0.974	14.060	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	80	GLU	-1	-0.783	-0.857	11.394	-0.336	-0.336	0.000	0.000	0.000	0.000
62	A	81	MET	0	-0.030	-0.013	10.932	0.020	0.020	0.000	0.000	0.000	0.000
63	A	82	MET	0	-0.035	-0.021	5.377	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.890	-0.919	7.934	-0.427	-0.427	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.833	-0.913	5.949	-1.727	-1.727	0.000	0.000	0.000	0.000
66	A	85	PHE	0	-0.004	-0.024	2.686	-2.166	-1.200	3.359	-0.875	-3.450	-0.011
67	A	86	GLU	-1	-0.780	-0.866	3.142	-0.741	-0.168	0.038	-0.189	-0.422	-0.001
68	A	87	ILE	0	0.026	-0.007	2.252	-6.982	-3.858	6.111	-3.635	-5.599	-0.016
69	A	88	THR	0	0.051	0.028	3.281	-0.707	-0.430	0.011	-0.044	-0.244	0.000
70	A	89	ILE	0	-0.061	-0.026	4.669	0.924	1.048	-0.001	-0.007	-0.117	0.000
71	A	105	LEU	0	-0.006	0.006	9.465	0.064	0.064	0.000	0.000	0.000	0.000
72	A	106	PHE	0	-0.097	-0.081	2.683	-1.623	-0.479	0.483	-0.538	-1.089	-0.005
73	A	107	THR	0	0.020	0.019	7.687	0.150	0.150	0.000	0.000	0.000	0.000
74	A	108	TYR	0	0.034	0.029	6.851	-0.084	-0.084	0.000	0.000	0.000	0.000
75	A	109	LYS	1	0.878	0.947	6.454	0.346	0.346	0.000	0.000	0.000	0.000
76	A	110	PHE	0	-0.008	-0.013	5.637	0.150	0.150	0.000	0.000	0.000	0.000
77	A	111	GLU	-1	-0.740	-0.845	8.291	-0.286	-0.286	0.000	0.000	0.000	0.000
78	A	112	LYS	1	0.814	0.875	10.678	0.150	0.150	0.000	0.000	0.000	0.000
79	A	113	VAL	0	0.020	0.024	5.600	0.071	0.071	0.000	0.000	0.000	0.000
80	A	114	LEU	0	0.011	-0.001	8.962	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	115	ILE	0	-0.016	0.001	6.657	0.063	0.063	0.000	0.000	0.000	0.000
82	A	116	THR	0	-0.042	-0.045	9.697	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	117	HIS	0	-0.053	-0.027	11.484	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	118	MET	0	-0.030	-0.020	8.606	0.059	0.059	0.000	0.000	0.000	0.000
85	A	119	ASP	-1	-0.872	-0.909	12.041	0.292	0.292	0.000	0.000	0.000	0.000
86	A	120	GLN	0	-0.026	-0.030	11.298	0.018	0.018	0.000	0.000	0.000	0.000
87	A	121	TYR	0	-0.082	-0.065	14.474	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	122	SER	0	0.004	-0.009	16.593	0.003	0.003	0.000	0.000	0.000	0.000
89	A	123	PRO	0	0.004	0.015	19.112	0.013	0.013	0.000	0.000	0.000	0.000
90	A	141	ILE	0	-0.015	0.001	11.911	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	142	GLU	-1	-0.765	-0.872	8.000	0.375	0.375	0.000	0.000	0.000	0.000
92	A	143	GLU	-1	-0.879	-0.918	9.269	0.764	0.764	0.000	0.000	0.000	0.000
93	A	144	ILE	0	-0.018	-0.006	5.073	-0.123	-0.123	0.000	0.000	0.000	0.000
94	A	145	LYS	1	0.958	0.988	7.208	-0.287	-0.287	0.000	0.000	0.000	0.000
95	A	146	PHE	0	0.037	-0.002	3.801	-0.463	-0.169	0.004	-0.047	-0.251	0.000
96	A	147	THR	0	-0.007	0.002	8.785	0.032	0.032	0.000	0.000	0.000	0.000
97	A	148	TYR	0	0.001	-0.016	9.208	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	149	SER	0	-0.053	-0.022	11.407	0.005	0.005	0.000	0.000	0.000	0.000
99	A	150	GLY	0	0.037	0.023	13.857	0.031	0.031	0.000	0.000	0.000	0.000
100	A	151	TYR	0	-0.048	-0.033	11.402	0.004	0.004	0.000	0.000	0.000	0.000
101	A	152	SER	0	0.018	0.005	11.096	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	153	LEU	0	-0.039	-0.009	10.941	0.055	0.055	0.000	0.000	0.000	0.000
103	A	154	GLU	-1	-0.902	-0.967	12.382	-0.159	-0.159	0.000	0.000	0.000	0.000
104	A	155	HIS	0	-0.041	-0.011	13.468	0.002	0.002	0.000	0.000	0.000	0.000
105	A	156	ALA	0	0.051	0.028	16.009	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	157	GLU	-1	-0.857	-0.933	18.074	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	158	SER	0	-0.089	-0.044	21.602	0.008	0.008	0.000	0.000	0.000	0.000
108	A	159	GLY	0	-0.034	-0.031	19.666	0.011	0.011	0.000	0.000	0.000	0.000
109	A	160	ILE	0	-0.044	-0.010	19.735	0.027	0.027	0.000	0.000	0.000	0.000
110	A	161	ALA	0	0.069	0.041	16.735	0.025	0.025	0.000	0.000	0.000	0.000
111	A	162	GLY	0	-0.048	-0.015	16.517	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	163	ALA	0	0.032	-0.003	15.634	0.004	0.004	0.000	0.000	0.000	0.000
113	A	164	ALA	0	-0.018	0.005	16.246	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	165	ASN	0	-0.038	-0.039	16.497	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	166	TRP	0	-0.003	0.017	10.413	0.003	0.003	0.000	0.000	0.000	0.000
116	A	167	THR	0	-0.038	-0.042	16.026	0.022	0.022	0.000	0.000	0.000	0.000
117	A	168	DSG	0	-0.012	0.004	16.578	-0.020	-0.020	0.000	0.000	0.000	0.000

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