FMO DATABASE

FMODB ID: LZJ59

Calculation Name: 3WX6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WX6

Chain ID: B

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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-856265.941565
FMO2-HF: Nuclear repulsion	811715.565926
FMO2-HF: Total energy	-44550.375639
FMO2-MP2: Total energy	-44678.608205

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:3:ALA)

Summations of interaction energy for fragment #1(B:3:ALA)

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.
-11.248	-6.655	5.721	-4.973	-5.341	-0.028

Interaction energy analysis for fragmet #1(B:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / 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	5	ILE	0	-0.048	-0.034	3.784	-2.780	-0.241	-0.019	-1.496	-1.024	0.009
4	B	6	TYR	0	0.017	0.006	3.401	0.478	0.874	0.019	-0.075	-0.341	0.000
5	B	7	LEU	0	-0.012	-0.004	7.055	-0.154	-0.154	0.000	0.000	0.000	0.000
6	B	8	LYS	1	0.913	0.970	10.584	0.142	0.142	0.000	0.000	0.000	0.000
7	B	9	VAL	0	0.045	0.022	13.909	-0.054	-0.054	0.000	0.000	0.000	0.000
8	B	10	LYS	1	0.866	0.935	17.264	0.146	0.146	0.000	0.000	0.000	0.000
9	B	11	GLY	0	-0.115	-0.048	20.599	0.012	0.012	0.000	0.000	0.000	0.000
10	B	12	LYS	1	1.006	1.006	20.962	0.042	0.042	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.020	-0.014	18.751	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	14	GLN	0	0.087	0.012	13.372	-0.032	-0.032	0.000	0.000	0.000	0.000
13	B	15	GLY	0	0.012	0.020	13.267	0.009	0.009	0.000	0.000	0.000	0.000
14	B	16	GLU	-1	-0.825	-0.925	11.556	-0.144	-0.144	0.000	0.000	0.000	0.000
15	B	17	ILE	0	-0.017	-0.010	9.105	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	18	LYS	1	0.712	0.896	6.580	-0.080	-0.080	0.000	0.000	0.000	0.000
17	B	19	GLY	0	0.022	0.014	3.285	-0.202	0.016	0.020	-0.071	-0.167	0.000
18	B	20	SER	0	-0.001	0.000	4.321	-0.186	-0.056	-0.001	-0.006	-0.122	0.000
19	B	35	PHE	0	0.030	0.001	6.926	-0.027	-0.027	0.000	0.000	0.000	0.000
20	B	36	LYS	1	0.849	0.907	11.350	0.555	0.555	0.000	0.000	0.000	0.000
21	B	37	ASN	0	-0.011	-0.012	13.219	0.090	0.090	0.000	0.000	0.000	0.000
22	B	38	ASP	-1	-0.895	-0.924	15.163	-0.384	-0.384	0.000	0.000	0.000	0.000
23	B	39	TYR	0	0.026	-0.003	18.930	0.008	0.008	0.000	0.000	0.000	0.000
24	B	40	ASP	-1	-0.894	-0.934	21.041	-0.241	-0.241	0.000	0.000	0.000	0.000
25	B	41	MET	0	-0.020	-0.009	24.830	0.007	0.007	0.000	0.000	0.000	0.000
26	B	42	PRO	0	0.015	0.024	27.608	0.007	0.007	0.000	0.000	0.000	0.000
27	B	43	ALA	0	0.015	0.000	31.258	0.003	0.003	0.000	0.000	0.000	0.000
28	B	44	ARG	1	0.764	0.867	33.147	0.117	0.117	0.000	0.000	0.000	0.000
29	B	45	LEU	0	0.013	0.014	32.410	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	46	GLN	0	0.034	0.015	35.275	0.005	0.005	0.000	0.000	0.000	0.000
31	B	47	GLU	-1	-0.784	-0.897	37.411	-0.097	-0.097	0.000	0.000	0.000	0.000
32	B	48	GLY	0	-0.016	-0.004	39.215	0.002	0.002	0.000	0.000	0.000	0.000
33	B	49	LEU	0	-0.048	-0.005	33.420	0.000	0.000	0.000	0.000	0.000	0.000
34	B	50	THR	0	0.025	0.003	31.298	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	51	PRO	0	0.073	0.009	28.568	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	52	ALA	0	-0.011	-0.004	26.497	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	53	ALA	0	-0.041	-0.011	27.201	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	54	ALA	0	-0.027	-0.009	29.880	0.001	0.001	0.000	0.000	0.000	0.000
39	B	55	ALA	0	0.003	0.011	25.099	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	56	ARG	1	0.930	0.964	23.620	0.281	0.281	0.000	0.000	0.000	0.000
41	B	57	GLY	0	0.036	0.024	20.252	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	58	THR	0	-0.088	-0.057	18.793	0.029	0.029	0.000	0.000	0.000	0.000
43	B	59	ILE	0	0.038	0.033	11.094	-0.021	-0.021	0.000	0.000	0.000	0.000
44	B	60	THR	0	-0.052	-0.030	15.413	0.065	0.065	0.000	0.000	0.000	0.000
45	B	61	LEU	0	0.012	0.010	10.011	-0.108	-0.108	0.000	0.000	0.000	0.000
46	B	62	THR	0	0.041	0.028	12.083	0.165	0.165	0.000	0.000	0.000	0.000
47	B	63	LYS	1	0.818	0.902	10.648	0.235	0.235	0.000	0.000	0.000	0.000
48	B	64	GLU	-1	-0.830	-0.896	11.930	-0.357	-0.357	0.000	0.000	0.000	0.000
49	B	65	MET	0	-0.057	-0.038	14.405	-0.030	-0.030	0.000	0.000	0.000	0.000
50	B	66	ASP	-1	-0.796	-0.904	14.149	0.080	0.080	0.000	0.000	0.000	0.000
51	B	67	ARG	1	0.903	0.930	14.760	-0.119	-0.119	0.000	0.000	0.000	0.000
52	B	68	SER	0	0.065	0.046	12.125	-0.005	-0.005	0.000	0.000	0.000	0.000
53	B	69	SER	0	0.040	0.017	14.665	-0.049	-0.049	0.000	0.000	0.000	0.000
54	B	70	PRO	0	0.019	0.013	17.132	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	71	GLN	0	0.000	0.004	15.834	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	72	PHE	0	0.025	0.001	11.484	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	73	LEU	0	-0.010	-0.017	17.595	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	74	GLN	0	0.002	0.006	21.076	0.015	0.015	0.000	0.000	0.000	0.000
59	B	75	ALA	0	0.024	0.008	19.217	0.007	0.007	0.000	0.000	0.000	0.000
60	B	76	LEU	0	-0.022	-0.010	21.116	0.000	0.000	0.000	0.000	0.000	0.000
61	B	77	GLY	0	-0.010	0.004	22.538	0.005	0.005	0.000	0.000	0.000	0.000
62	B	78	LYS	1	0.797	0.880	24.336	0.117	0.117	0.000	0.000	0.000	0.000
63	B	79	ARG	1	0.914	0.963	24.427	0.189	0.189	0.000	0.000	0.000	0.000
64	B	80	GLU	-1	-0.820	-0.896	21.134	-0.128	-0.128	0.000	0.000	0.000	0.000
65	B	81	MET	0	-0.033	0.003	19.905	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	82	MET	0	-0.011	-0.010	14.960	0.018	0.018	0.000	0.000	0.000	0.000
67	B	83	GLU	-1	-0.890	-0.950	16.108	-0.078	-0.078	0.000	0.000	0.000	0.000
68	B	84	GLU	-1	-0.933	-0.964	10.582	-0.094	-0.094	0.000	0.000	0.000	0.000
69	B	85	PHE	0	0.026	-0.014	10.933	-0.016	-0.016	0.000	0.000	0.000	0.000
70	B	86	GLU	-1	-0.880	-0.941	6.665	-0.555	-0.555	0.000	0.000	0.000	0.000
71	B	87	ILE	0	-0.035	-0.010	5.566	0.097	0.097	0.000	0.000	0.000	0.000
72	B	88	THR	0	0.014	-0.006	2.384	-0.099	0.255	1.939	-0.761	-1.532	-0.005
73	B	89	ILE	0	0.033	0.024	2.149	-8.396	-7.440	3.763	-2.564	-2.155	-0.032
74	B	107	THR	0	0.014	0.010	6.945	-0.256	-0.256	0.000	0.000	0.000	0.000
75	B	108	TYR	0	-0.003	0.000	7.759	0.430	0.430	0.000	0.000	0.000	0.000
76	B	109	LYS	1	0.948	0.980	9.225	0.302	0.302	0.000	0.000	0.000	0.000
77	B	110	PHE	0	-0.014	-0.012	11.504	0.054	0.054	0.000	0.000	0.000	0.000
78	B	111	GLU	-1	-0.781	-0.871	14.574	-0.216	-0.216	0.000	0.000	0.000	0.000
79	B	112	LYS	1	0.942	0.938	17.742	0.192	0.192	0.000	0.000	0.000	0.000
80	B	113	VAL	0	-0.002	0.019	14.748	0.003	0.003	0.000	0.000	0.000	0.000
81	B	114	LEU	0	0.007	0.000	17.901	0.038	0.038	0.000	0.000	0.000	0.000
82	B	115	ILE	0	0.001	0.011	17.627	-0.035	-0.035	0.000	0.000	0.000	0.000
83	B	116	THR	0	-0.063	-0.033	19.828	0.035	0.035	0.000	0.000	0.000	0.000
84	B	117	HIS	0	-0.015	-0.015	21.142	0.044	0.044	0.000	0.000	0.000	0.000
85	B	118	MET	0	-0.040	-0.011	18.383	-0.062	-0.062	0.000	0.000	0.000	0.000
86	B	119	ASP	-1	-0.856	-0.899	20.974	-0.257	-0.257	0.000	0.000	0.000	0.000
87	B	120	GLN	0	0.046	0.024	19.489	-0.028	-0.028	0.000	0.000	0.000	0.000
88	B	144	ILE	0	-0.049	-0.036	14.069	0.029	0.029	0.000	0.000	0.000	0.000
89	B	145	LYS	1	0.959	0.992	15.813	0.272	0.272	0.000	0.000	0.000	0.000
90	B	146	PHE	0	0.012	-0.008	13.740	0.074	0.074	0.000	0.000	0.000	0.000
91	B	147	THR	0	-0.026	-0.024	17.599	-0.015	-0.015	0.000	0.000	0.000	0.000
92	B	148	TYR	0	-0.002	-0.005	16.406	0.028	0.028	0.000	0.000	0.000	0.000
93	B	149	SER	0	-0.046	-0.026	19.318	0.038	0.038	0.000	0.000	0.000	0.000
94	B	150	GLY	0	0.057	0.040	19.973	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	151	TYR	0	-0.046	-0.033	15.956	-0.050	-0.050	0.000	0.000	0.000	0.000
96	B	152	SER	0	-0.037	-0.020	14.524	0.073	0.073	0.000	0.000	0.000	0.000
97	B	153	LEU	0	0.000	0.010	10.633	-0.122	-0.122	0.000	0.000	0.000	0.000
98	B	154	GLU	-1	-0.948	-0.979	11.224	-0.133	-0.133	0.000	0.000	0.000	0.000
99	B	155	HIS	0	-0.017	-0.009	10.568	-0.157	-0.157	0.000	0.000	0.000	0.000
100	B	156	ALA	0	0.017	0.037	9.955	0.085	0.085	0.000	0.000	0.000	0.000
101	B	157	GLU	-1	-0.934	-0.983	11.960	0.125	0.125	0.000	0.000	0.000	0.000
102	B	158	SER	0	-0.073	-0.042	14.457	-0.079	-0.079	0.000	0.000	0.000	0.000
103	B	159	GLY	0	0.102	0.046	15.013	0.026	0.026	0.000	0.000	0.000	0.000
104	B	160	ILE	0	-0.075	-0.029	16.221	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	161	ALA	0	0.068	0.023	15.490	-0.057	-0.057	0.000	0.000	0.000	0.000
106	B	162	GLY	0	-0.030	0.008	16.455	0.046	0.046	0.000	0.000	0.000	0.000
107	B	163	ALA	0	-0.001	-0.029	17.087	-0.051	-0.051	0.000	0.000	0.000	0.000
108	B	164	ALA	0	-0.007	0.009	19.359	0.039	0.039	0.000	0.000	0.000	0.000
109	B	165	ASN	0	-0.031	-0.036	21.182	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	166	TRP	0	-0.010	0.018	14.820	-0.026	-0.026	0.000	0.000	0.000	0.000
111	B	167	THR	0	-0.064	-0.058	20.988	0.031	0.031	0.000	0.000	0.000	0.000
112	B	168	ASN	0	-0.021	-0.004	21.595	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ALA)