FMO DATABASE

FMODB ID: M3K5Z

Calculation Name: 2WL8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WL8

Chain ID: A

ChEMBL ID:

UniProt ID: P40855

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	OptH
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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-890743.084549
FMO2-HF: Nuclear repulsion	844426.688349
FMO2-HF: Total energy	-46316.396201
FMO2-MP2: Total energy	-46446.927235

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:171:ILE)

Summations of interaction energy for fragment #1(A:171:ILE)

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.
-6.762	-2.756	1.176	-1.518	-3.665	0.002

Interaction energy analysis for fragmet #1(A:171:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / 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	A	173	PRO	0	0.018	-0.003	3.224	-3.399	-1.184	0.182	-0.761	-1.636	0.006
4	A	174	ILE	0	0.015	0.018	2.473	-1.507	-0.750	0.652	-0.380	-1.029	-0.002
5	A	175	MET	0	0.022	0.011	3.425	-1.429	-0.395	0.342	-0.377	-1.000	-0.002
6	A	176	GLN	0	0.031	0.006	5.505	0.168	0.168	0.000	0.000	0.000	0.000
7	A	177	SER	0	-0.012	-0.001	7.811	0.020	0.020	0.000	0.000	0.000	0.000
8	A	178	ILE	0	-0.011	-0.002	6.796	0.019	0.019	0.000	0.000	0.000	0.000
9	A	179	MET	0	0.000	0.005	8.801	0.014	0.014	0.000	0.000	0.000	0.000
10	A	180	GLN	0	-0.007	-0.005	11.484	0.075	0.075	0.000	0.000	0.000	0.000
11	A	181	ASN	0	-0.001	0.002	13.230	0.060	0.060	0.000	0.000	0.000	0.000
12	A	182	LEU	0	-0.028	-0.007	13.417	0.017	0.017	0.000	0.000	0.000	0.000
13	A	183	LEU	0	-0.003	0.000	14.370	0.011	0.011	0.000	0.000	0.000	0.000
14	A	184	SER	0	0.005	-0.001	17.122	0.035	0.035	0.000	0.000	0.000	0.000
15	A	185	LYS	1	0.955	0.972	19.588	0.002	0.002	0.000	0.000	0.000	0.000
16	A	186	ASP	-1	-0.942	-0.979	22.062	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	187	VAL	0	-0.100	-0.036	18.273	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	188	LEU	0	0.001	0.004	18.963	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	189	TYR	0	-0.088	-0.083	21.705	0.000	0.000	0.000	0.000	0.000	0.000
20	A	190	PRO	0	-0.001	0.000	25.093	0.001	0.001	0.000	0.000	0.000	0.000
21	A	191	SER	0	0.051	0.026	24.087	0.002	0.002	0.000	0.000	0.000	0.000
22	A	192	LEU	0	0.015	0.001	23.045	0.000	0.000	0.000	0.000	0.000	0.000
23	A	193	LYS	1	0.863	0.930	25.606	0.054	0.054	0.000	0.000	0.000	0.000
24	A	194	GLU	-1	-0.929	-0.954	29.051	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	195	ILE	0	-0.017	-0.013	25.628	0.003	0.003	0.000	0.000	0.000	0.000
26	A	196	THR	0	-0.004	-0.028	27.881	0.001	0.001	0.000	0.000	0.000	0.000
27	A	197	GLU	-1	-0.940	-0.991	30.042	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	198	LYS	1	0.922	0.972	31.881	0.097	0.097	0.000	0.000	0.000	0.000
29	A	199	TYR	0	-0.046	-0.048	27.874	0.001	0.001	0.000	0.000	0.000	0.000
30	A	200	PRO	0	-0.034	-0.004	33.665	0.002	0.002	0.000	0.000	0.000	0.000
31	A	201	GLU	-1	-0.892	-0.952	36.932	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	202	TRP	0	-0.010	0.007	34.632	0.001	0.001	0.000	0.000	0.000	0.000
33	A	203	LEU	0	-0.008	-0.028	33.707	0.000	0.000	0.000	0.000	0.000	0.000
34	A	204	GLN	0	-0.038	-0.018	37.408	0.001	0.001	0.000	0.000	0.000	0.000
35	A	205	SER	0	-0.040	-0.018	40.744	0.001	0.001	0.000	0.000	0.000	0.000
36	A	206	HIS	1	0.896	0.953	38.009	0.078	0.078	0.000	0.000	0.000	0.000
37	A	207	ARG	1	0.965	0.989	39.852	0.054	0.054	0.000	0.000	0.000	0.000
38	A	208	GLU	-1	-0.944	-0.973	40.813	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	209	SER	0	-0.081	-0.032	40.538	0.000	0.000	0.000	0.000	0.000	0.000
40	A	210	LEU	0	-0.033	-0.008	35.508	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	211	PRO	0	0.006	0.001	36.610	0.004	0.004	0.000	0.000	0.000	0.000
42	A	212	PRO	0	0.038	0.008	36.836	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	213	GLU	-1	-0.847	-0.923	32.077	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	214	GLN	0	0.016	0.015	29.280	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	215	PHE	0	-0.076	-0.049	32.593	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	216	GLU	-1	-0.920	-0.968	33.508	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	217	LYS	1	0.984	1.008	27.555	0.127	0.127	0.000	0.000	0.000	0.000
48	A	218	TYR	0	-0.037	-0.024	29.040	0.000	0.000	0.000	0.000	0.000	0.000
49	A	219	GLN	0	-0.010	-0.010	30.766	0.000	0.000	0.000	0.000	0.000	0.000
50	A	220	GLU	-1	-0.915	-0.960	28.346	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	221	GLN	0	0.034	0.031	25.546	0.007	0.007	0.000	0.000	0.000	0.000
52	A	222	HIS	0	0.008	0.010	27.160	0.000	0.000	0.000	0.000	0.000	0.000
53	A	223	SER	0	-0.020	-0.017	29.585	0.007	0.007	0.000	0.000	0.000	0.000
54	A	224	VAL	0	-0.023	-0.008	23.054	0.008	0.008	0.000	0.000	0.000	0.000
55	A	225	MET	0	-0.017	-0.012	24.820	0.001	0.001	0.000	0.000	0.000	0.000
56	A	226	CYS	0	-0.020	-0.011	26.233	0.007	0.007	0.000	0.000	0.000	0.000
57	A	227	LYS	1	0.966	0.992	26.484	0.060	0.060	0.000	0.000	0.000	0.000
58	A	228	ILE	0	-0.008	0.003	21.278	0.009	0.009	0.000	0.000	0.000	0.000
59	A	229	CYS	0	-0.045	-0.013	24.803	0.007	0.007	0.000	0.000	0.000	0.000
60	A	230	GLU	-1	-0.896	-0.947	27.526	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	231	GLN	0	-0.045	-0.023	24.352	0.020	0.020	0.000	0.000	0.000	0.000
62	A	232	PHE	0	0.023	0.002	20.767	0.010	0.010	0.000	0.000	0.000	0.000
63	A	233	GLU	-1	-0.853	-0.896	26.348	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	234	ALA	0	-0.041	-0.011	29.182	0.006	0.006	0.000	0.000	0.000	0.000
65	A	235	GLU	-1	-0.954	-0.963	24.209	0.004	0.004	0.000	0.000	0.000	0.000
66	A	236	THR	0	-0.043	-0.028	28.512	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	237	PRO	0	-0.028	-0.022	28.782	0.006	0.006	0.000	0.000	0.000	0.000
68	A	238	THR	0	-0.050	-0.036	29.432	0.009	0.009	0.000	0.000	0.000	0.000
69	A	239	ASP	-1	-0.797	-0.871	26.586	0.048	0.048	0.000	0.000	0.000	0.000
70	A	240	SER	0	-0.005	-0.002	26.839	0.009	0.009	0.000	0.000	0.000	0.000
71	A	241	GLU	-1	-0.852	-0.952	20.846	0.205	0.205	0.000	0.000	0.000	0.000
72	A	242	THR	0	-0.083	-0.051	21.880	0.002	0.002	0.000	0.000	0.000	0.000
73	A	243	THR	0	0.024	0.021	23.036	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	244	GLN	0	-0.001	-0.006	21.411	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	245	LYS	1	0.923	0.964	17.387	-0.293	-0.293	0.000	0.000	0.000	0.000
76	A	246	ALA	0	0.033	0.019	18.978	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	247	ARG	1	0.906	0.971	21.246	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	248	PHE	0	0.013	-0.002	12.732	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	249	GLU	-1	-0.947	-0.980	15.851	0.102	0.102	0.000	0.000	0.000	0.000
80	A	250	MET	0	0.005	0.011	17.860	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	251	VAL	0	0.009	0.011	18.310	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	252	LEU	0	-0.036	-0.019	12.233	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	253	ASP	-1	-0.954	-0.978	16.239	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	254	LEU	0	-0.017	-0.022	18.245	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	255	MET	0	-0.028	-0.014	16.690	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	256	GLN	0	-0.065	-0.014	14.172	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	257	GLN	0	0.029	0.013	17.027	0.003	0.003	0.000	0.000	0.000	0.000
88	A	258	LEU	0	-0.013	-0.018	20.247	0.002	0.002	0.000	0.000	0.000	0.000
89	A	259	GLN	0	-0.042	-0.015	13.773	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	260	ASP	-1	-0.920	-0.961	18.570	-0.244	-0.244	0.000	0.000	0.000	0.000
91	A	261	LEU	0	-0.075	-0.029	20.750	0.016	0.016	0.000	0.000	0.000	0.000
92	A	262	GLY	0	-0.062	-0.021	22.216	0.012	0.012	0.000	0.000	0.000	0.000
93	A	263	HIS	0	-0.049	-0.026	23.316	0.010	0.010	0.000	0.000	0.000	0.000
94	A	264	PRO	0	0.058	0.043	23.968	0.012	0.012	0.000	0.000	0.000	0.000
95	A	265	PRO	0	0.008	0.007	27.061	0.000	0.000	0.000	0.000	0.000	0.000
96	A	266	LYS	1	0.983	0.965	29.829	0.124	0.124	0.000	0.000	0.000	0.000
97	A	267	GLU	-1	-0.997	-0.997	30.713	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	268	LEU	0	0.003	0.003	29.980	0.004	0.004	0.000	0.000	0.000	0.000
99	A	269	ALA	0	-0.023	0.009	26.004	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	270	GLY	0	-0.025	-0.016	24.046	0.004	0.004	0.000	0.000	0.000	0.000
101	A	271	GLU	-1	-0.923	-0.958	25.067	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	272	MET	0	-0.018	0.000	20.424	0.015	0.015	0.000	0.000	0.000	0.000
103	A	273	PRO	0	0.034	0.022	18.492	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	274	PRO	0	0.012	-0.009	16.638	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	275	GLY	0	-0.031	-0.014	14.202	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	276	LEU	0	-0.010	-0.007	14.896	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	277	ASN	0	-0.029	-0.012	17.531	0.049	0.049	0.000	0.000	0.000	0.000
108	A	278	PHE	0	0.033	0.009	16.049	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	279	ASP	-1	-0.906	-0.954	20.034	-0.183	-0.183	0.000	0.000	0.000	0.000
110	A	280	LEU	0	-0.031	-0.003	17.547	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:171:ILE)