FMO DATABASE

FMODB ID: 94G52

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

Total energy (hartree)

FMO2-HF: Electronic energy	-855358.940555
FMO2-HF: Nuclear repulsion	810807.784787
FMO2-HF: Total energy	-44551.155768
FMO2-MP2: Total energy	-44679.361362

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.
-9.737	-8.164	10.845	-6.731	-5.687	-0.042

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 : -0.007 / q_NPA : 0.000

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	-0.058	-0.037	3.858	-1.697	0.944	-0.013	-1.649	-0.979	0.007
4	B	6	TYR	0	0.022	0.005	3.777	0.138	0.388	0.002	-0.041	-0.210	0.000
5	B	7	LEU	0	0.000	-0.001	7.691	-0.069	-0.069	0.000	0.000	0.000	0.000
6	B	8	LYS	1	0.886	0.950	11.362	0.184	0.184	0.000	0.000	0.000	0.000
7	B	9	VAL	0	0.023	0.017	14.934	-0.023	-0.023	0.000	0.000	0.000	0.000
8	B	10	LYS	1	0.907	0.947	18.255	0.149	0.149	0.000	0.000	0.000	0.000
9	B	11	GLY	0	-0.066	-0.048	21.632	0.024	0.024	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.950	0.995	21.592	0.104	0.104	0.000	0.000	0.000	0.000
11	B	13	THR	0	0.010	0.003	19.170	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	14	GLN	0	0.053	0.011	13.442	0.008	0.008	0.000	0.000	0.000	0.000
13	B	15	GLY	0	0.018	0.023	14.094	0.001	0.001	0.000	0.000	0.000	0.000
14	B	16	GLU	-1	-0.847	-0.915	12.261	-0.287	-0.287	0.000	0.000	0.000	0.000
15	B	17	ILE	0	-0.001	-0.006	9.316	-0.053	-0.053	0.000	0.000	0.000	0.000
16	B	18	LYS	1	0.749	0.873	6.944	0.184	0.184	0.000	0.000	0.000	0.000
17	B	19	GLY	0	0.027	0.025	3.448	0.039	0.216	0.007	-0.049	-0.136	0.000
18	B	20	SER	0	-0.026	-0.008	4.514	-0.326	-0.233	-0.001	-0.005	-0.087	0.000
19	B	35	PHE	0	0.024	0.014	6.276	-0.033	-0.033	0.000	0.000	0.000	0.000
20	B	36	LYS	1	0.852	0.903	11.100	0.479	0.479	0.000	0.000	0.000	0.000
21	B	37	ASN	0	0.013	0.012	12.745	0.021	0.021	0.000	0.000	0.000	0.000
22	B	38	ASP	-1	-0.888	-0.927	14.579	-0.288	-0.288	0.000	0.000	0.000	0.000
23	B	39	TYR	0	0.032	0.008	18.415	0.009	0.009	0.000	0.000	0.000	0.000
24	B	40	ASP	-1	-0.830	-0.897	20.776	-0.170	-0.170	0.000	0.000	0.000	0.000
25	B	41	MET	0	0.013	-0.003	24.593	0.003	0.003	0.000	0.000	0.000	0.000
26	B	42	PRO	0	-0.006	0.021	27.452	0.005	0.005	0.000	0.000	0.000	0.000
27	B	43	ALA	0	0.013	-0.007	31.176	0.005	0.005	0.000	0.000	0.000	0.000
28	B	44	ARG	1	0.742	0.832	32.877	0.078	0.078	0.000	0.000	0.000	0.000
29	B	45	LEU	0	0.018	0.017	32.187	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	46	GLN	0	0.010	0.003	34.858	0.003	0.003	0.000	0.000	0.000	0.000
31	B	47	GLU	-1	-0.740	-0.847	37.431	-0.064	-0.064	0.000	0.000	0.000	0.000
32	B	48	GLY	0	-0.029	-0.011	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	49	LEU	0	-0.029	0.011	33.228	0.000	0.000	0.000	0.000	0.000	0.000
34	B	50	THR	0	0.036	0.009	31.188	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	51	PRO	0	0.062	0.006	28.517	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	52	ALA	0	-0.021	-0.014	26.369	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	53	ALA	0	-0.035	-0.010	26.900	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	54	ALA	0	-0.019	-0.002	29.636	0.001	0.001	0.000	0.000	0.000	0.000
39	B	55	ALA	0	-0.006	0.002	24.983	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	56	ARG	1	0.824	0.906	23.502	0.210	0.210	0.000	0.000	0.000	0.000
41	B	57	GLY	0	0.050	0.025	20.298	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	58	THR	0	-0.087	-0.049	18.676	0.007	0.007	0.000	0.000	0.000	0.000
43	B	59	ILE	0	0.035	0.017	10.905	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	60	THR	0	-0.045	-0.012	14.978	0.048	0.048	0.000	0.000	0.000	0.000
45	B	61	LEU	0	-0.007	-0.010	9.774	-0.089	-0.089	0.000	0.000	0.000	0.000
46	B	62	THR	0	0.019	0.013	11.512	0.130	0.130	0.000	0.000	0.000	0.000
47	B	63	LYS	1	0.845	0.910	11.121	0.381	0.381	0.000	0.000	0.000	0.000
48	B	64	GLU	-1	-0.832	-0.902	12.125	-0.568	-0.568	0.000	0.000	0.000	0.000
49	B	65	MET	0	-0.071	-0.033	14.957	-0.014	-0.014	0.000	0.000	0.000	0.000
50	B	66	ASP	-1	-0.726	-0.844	14.653	-0.193	-0.193	0.000	0.000	0.000	0.000
51	B	67	ARG	1	0.850	0.882	15.219	0.146	0.146	0.000	0.000	0.000	0.000
52	B	68	SER	0	0.043	0.039	12.704	0.020	0.020	0.000	0.000	0.000	0.000
53	B	69	SER	0	0.004	-0.007	15.344	-0.030	-0.030	0.000	0.000	0.000	0.000
54	B	70	PRO	0	0.003	-0.001	17.856	0.009	0.009	0.000	0.000	0.000	0.000
55	B	71	GLN	0	0.008	0.013	16.558	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	72	PHE	0	0.061	0.011	12.321	0.011	0.011	0.000	0.000	0.000	0.000
57	B	73	LEU	0	0.012	0.006	18.518	0.009	0.009	0.000	0.000	0.000	0.000
58	B	74	GLN	0	0.008	0.005	22.060	0.025	0.025	0.000	0.000	0.000	0.000
59	B	75	ALA	0	0.021	0.005	20.051	0.013	0.013	0.000	0.000	0.000	0.000
60	B	76	LEU	0	-0.020	-0.009	21.842	0.009	0.009	0.000	0.000	0.000	0.000
61	B	77	GLY	0	-0.012	0.000	23.237	0.014	0.014	0.000	0.000	0.000	0.000
62	B	78	LYS	1	0.766	0.867	24.444	0.169	0.169	0.000	0.000	0.000	0.000
63	B	79	ARG	1	0.922	0.967	25.063	0.184	0.184	0.000	0.000	0.000	0.000
64	B	80	GLU	-1	-0.824	-0.906	21.736	-0.181	-0.181	0.000	0.000	0.000	0.000
65	B	81	MET	0	-0.031	-0.002	20.532	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	82	MET	0	-0.031	-0.017	15.611	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	83	GLU	-1	-0.875	-0.938	16.818	-0.101	-0.101	0.000	0.000	0.000	0.000
68	B	84	GLU	-1	-0.909	-0.950	11.207	-0.146	-0.146	0.000	0.000	0.000	0.000
69	B	85	PHE	0	0.011	-0.022	11.498	-0.044	-0.044	0.000	0.000	0.000	0.000
70	B	86	GLU	-1	-0.792	-0.876	7.372	-0.154	-0.154	0.000	0.000	0.000	0.000
71	B	87	ILE	0	-0.005	0.004	5.769	-0.030	-0.030	0.000	0.000	0.000	0.000
72	B	88	THR	0	0.017	0.017	2.517	-0.416	0.582	0.719	-0.644	-1.073	-0.004
73	B	89	ILE	0	0.040	0.029	1.877	-8.226	-10.812	10.131	-4.343	-3.202	-0.045
74	B	107	THR	0	-0.005	-0.009	6.907	-0.111	-0.111	0.000	0.000	0.000	0.000
75	B	108	TYR	0	0.020	0.024	7.735	0.221	0.221	0.000	0.000	0.000	0.000
76	B	109	LYS	1	0.828	0.899	9.398	0.046	0.046	0.000	0.000	0.000	0.000
77	B	110	PHE	0	-0.015	-0.018	11.131	0.027	0.027	0.000	0.000	0.000	0.000
78	B	111	GLU	-1	-0.753	-0.848	15.122	-0.141	-0.141	0.000	0.000	0.000	0.000
79	B	112	LYS	1	0.860	0.889	18.359	0.152	0.152	0.000	0.000	0.000	0.000
80	B	113	VAL	0	-0.014	0.019	15.380	0.006	0.006	0.000	0.000	0.000	0.000
81	B	114	LEU	0	0.009	0.010	18.554	0.018	0.018	0.000	0.000	0.000	0.000
82	B	115	ILE	0	0.006	0.000	18.215	-0.027	-0.027	0.000	0.000	0.000	0.000
83	B	116	THR	0	-0.095	-0.060	20.265	0.036	0.036	0.000	0.000	0.000	0.000
84	B	117	HIS	0	-0.023	-0.028	21.303	0.042	0.042	0.000	0.000	0.000	0.000
85	B	118	MET	0	-0.040	-0.019	18.875	-0.060	-0.060	0.000	0.000	0.000	0.000
86	B	119	ASP	-1	-0.823	-0.875	21.165	-0.276	-0.276	0.000	0.000	0.000	0.000
87	B	120	GLN	0	0.030	0.028	19.787	-0.030	-0.030	0.000	0.000	0.000	0.000
88	B	144	ILE	0	-0.015	-0.014	14.295	0.028	0.028	0.000	0.000	0.000	0.000
89	B	145	LYS	1	0.938	0.989	15.929	0.251	0.251	0.000	0.000	0.000	0.000
90	B	146	PHE	0	0.035	0.007	14.116	0.061	0.061	0.000	0.000	0.000	0.000
91	B	147	THR	0	-0.022	-0.031	17.962	0.002	0.002	0.000	0.000	0.000	0.000
92	B	148	TYR	0	-0.003	-0.011	16.134	0.021	0.021	0.000	0.000	0.000	0.000
93	B	149	SER	0	-0.017	-0.006	19.849	0.020	0.020	0.000	0.000	0.000	0.000
94	B	150	GLY	0	0.015	0.026	20.328	0.014	0.014	0.000	0.000	0.000	0.000
95	B	151	TYR	0	-0.030	-0.027	15.918	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	152	SER	0	-0.012	-0.027	14.816	0.061	0.061	0.000	0.000	0.000	0.000
97	B	153	LEU	0	-0.022	-0.009	10.639	-0.099	-0.099	0.000	0.000	0.000	0.000
98	B	154	GLU	-1	-0.934	-0.962	11.198	0.207	0.207	0.000	0.000	0.000	0.000
99	B	155	HIS	0	-0.024	-0.013	10.659	-0.049	-0.049	0.000	0.000	0.000	0.000
100	B	156	ALA	0	0.026	0.016	9.908	0.039	0.039	0.000	0.000	0.000	0.000
101	B	157	GLU	-1	-0.929	-0.965	11.491	0.414	0.414	0.000	0.000	0.000	0.000
102	B	158	SER	0	-0.090	-0.045	14.368	-0.085	-0.085	0.000	0.000	0.000	0.000
103	B	159	GLY	0	0.106	0.041	14.897	0.055	0.055	0.000	0.000	0.000	0.000
104	B	160	ILE	0	-0.056	-0.015	15.989	-0.032	-0.032	0.000	0.000	0.000	0.000
105	B	161	ALA	0	0.050	0.019	15.419	-0.020	-0.020	0.000	0.000	0.000	0.000
106	B	162	GLY	0	-0.009	0.009	16.349	0.014	0.014	0.000	0.000	0.000	0.000
107	B	163	ALA	0	-0.007	-0.011	16.888	-0.034	-0.034	0.000	0.000	0.000	0.000
108	B	164	ALA	0	-0.003	0.012	19.162	0.022	0.022	0.000	0.000	0.000	0.000
109	B	165	ASN	0	-0.038	-0.046	21.023	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	166	TRP	0	-0.007	0.016	15.252	-0.018	-0.018	0.000	0.000	0.000	0.000
111	B	167	THR	0	-0.042	-0.042	21.645	0.016	0.016	0.000	0.000	0.000	0.000
112	B	168	ASN	0	-0.009	0.002	22.271	-0.002	-0.002	0.000	0.000	0.000	0.000

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