FMO DATABASE

FMODB ID: 7G89K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-892276.346339
FMO2-HF: Nuclear repulsion	845959.103252
FMO2-HF: Total energy	-46317.243088
FMO2-MP2: Total energy	-46447.780445

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.
-5.62	-2.22	1.626	-1.698	-3.328	0.003

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 : 0.026 / 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	173	PRO	0	0.025	-0.001	3.231	-3.176	-0.903	0.176	-0.823	-1.625	0.005
4	A	174	ILE	0	0.021	0.020	2.262	-1.394	-0.886	1.445	-0.694	-1.260	-0.002
5	A	175	MET	0	0.027	0.015	3.859	-0.671	-0.052	0.005	-0.181	-0.443	0.000
6	A	176	GLN	0	0.043	0.017	5.538	0.190	0.190	0.000	0.000	0.000	0.000
7	A	177	SER	0	-0.028	-0.013	7.801	0.030	0.030	0.000	0.000	0.000	0.000
8	A	178	ILE	0	-0.009	-0.007	6.716	0.019	0.019	0.000	0.000	0.000	0.000
9	A	179	MET	0	0.017	0.012	9.529	0.017	0.017	0.000	0.000	0.000	0.000
10	A	180	GLN	0	-0.024	-0.011	11.805	0.079	0.079	0.000	0.000	0.000	0.000
11	A	181	ASN	0	-0.019	-0.008	12.472	0.050	0.050	0.000	0.000	0.000	0.000
12	A	182	LEU	0	-0.021	-0.003	13.673	0.015	0.015	0.000	0.000	0.000	0.000
13	A	183	LEU	0	0.007	0.004	15.182	0.009	0.009	0.000	0.000	0.000	0.000
14	A	184	SER	0	0.002	0.002	17.573	0.033	0.033	0.000	0.000	0.000	0.000
15	A	185	LYS	1	0.921	0.948	19.646	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	186	ASP	-1	-0.949	-0.982	22.120	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	187	VAL	0	-0.093	-0.031	18.281	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	188	LEU	0	-0.012	0.001	19.425	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	189	TYR	0	-0.082	-0.072	22.098	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	190	PRO	0	-0.001	-0.002	25.209	0.001	0.001	0.000	0.000	0.000	0.000
21	A	191	SER	0	0.042	0.018	24.586	0.002	0.002	0.000	0.000	0.000	0.000
22	A	192	LEU	0	0.012	0.007	23.868	0.000	0.000	0.000	0.000	0.000	0.000
23	A	193	LYS	1	0.859	0.947	26.162	0.049	0.049	0.000	0.000	0.000	0.000
24	A	194	GLU	-1	-0.895	-0.937	29.640	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	195	ILE	0	-0.006	-0.007	25.993	0.002	0.002	0.000	0.000	0.000	0.000
26	A	196	THR	0	-0.011	-0.037	28.560	0.001	0.001	0.000	0.000	0.000	0.000
27	A	197	GLU	-1	-0.917	-0.981	30.610	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	198	LYS	1	0.776	0.893	31.246	0.100	0.100	0.000	0.000	0.000	0.000
29	A	199	TYR	0	-0.038	-0.038	28.417	0.000	0.000	0.000	0.000	0.000	0.000
30	A	200	PRO	0	-0.032	-0.005	34.180	0.002	0.002	0.000	0.000	0.000	0.000
31	A	201	GLU	-1	-0.888	-0.947	37.482	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	202	TRP	0	-0.035	-0.018	35.015	0.000	0.000	0.000	0.000	0.000	0.000
33	A	203	LEU	0	-0.002	-0.017	34.317	0.000	0.000	0.000	0.000	0.000	0.000
34	A	204	GLN	0	-0.033	-0.018	37.892	0.001	0.001	0.000	0.000	0.000	0.000
35	A	205	SER	0	-0.051	-0.031	41.007	0.001	0.001	0.000	0.000	0.000	0.000
36	A	206	HIS	1	0.828	0.909	38.397	0.077	0.077	0.000	0.000	0.000	0.000
37	A	207	ARG	1	0.963	0.998	40.306	0.054	0.054	0.000	0.000	0.000	0.000
38	A	208	GLU	-1	-0.936	-0.976	41.258	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	209	SER	0	-0.078	-0.029	40.836	0.000	0.000	0.000	0.000	0.000	0.000
40	A	210	LEU	0	-0.038	-0.009	35.835	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	211	PRO	0	0.008	-0.004	36.969	0.004	0.004	0.000	0.000	0.000	0.000
42	A	212	PRO	0	0.034	0.009	37.236	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	213	GLU	-1	-0.780	-0.868	32.299	-0.109	-0.109	0.000	0.000	0.000	0.000
44	A	214	GLN	0	0.029	0.013	29.607	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	215	PHE	0	-0.063	-0.040	33.029	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	216	GLU	-1	-0.934	-0.978	34.087	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	217	LYS	1	0.910	0.952	28.718	0.121	0.121	0.000	0.000	0.000	0.000
48	A	218	TYR	0	-0.023	-0.012	29.559	0.000	0.000	0.000	0.000	0.000	0.000
49	A	219	GLN	0	-0.015	-0.010	31.304	0.002	0.002	0.000	0.000	0.000	0.000
50	A	220	GLU	-1	-0.916	-0.953	28.863	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	221	GLN	0	0.034	0.020	25.967	0.007	0.007	0.000	0.000	0.000	0.000
52	A	222	HIS	0	0.008	0.009	27.767	0.001	0.001	0.000	0.000	0.000	0.000
53	A	223	SER	0	-0.023	-0.019	30.228	0.007	0.007	0.000	0.000	0.000	0.000
54	A	224	VAL	0	0.003	0.003	23.763	0.008	0.008	0.000	0.000	0.000	0.000
55	A	225	MET	0	-0.018	-0.012	25.348	0.001	0.001	0.000	0.000	0.000	0.000
56	A	226	CYS	0	-0.029	-0.015	26.887	0.007	0.007	0.000	0.000	0.000	0.000
57	A	227	LYS	1	0.825	0.906	27.029	0.053	0.053	0.000	0.000	0.000	0.000
58	A	228	ILE	0	0.007	0.008	22.338	0.009	0.009	0.000	0.000	0.000	0.000
59	A	229	CYS	0	-0.038	-0.011	25.539	0.007	0.007	0.000	0.000	0.000	0.000
60	A	230	GLU	-1	-0.819	-0.899	28.235	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	231	GLN	0	-0.004	-0.003	24.784	0.020	0.020	0.000	0.000	0.000	0.000
62	A	232	PHE	0	0.021	0.006	21.345	0.011	0.011	0.000	0.000	0.000	0.000
63	A	233	GLU	-1	-0.845	-0.898	26.804	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	234	ALA	0	-0.039	-0.010	29.520	0.006	0.006	0.000	0.000	0.000	0.000
65	A	235	GLU	-1	-0.948	-0.971	24.292	0.007	0.007	0.000	0.000	0.000	0.000
66	A	236	THR	0	-0.032	-0.037	28.516	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	237	PRO	0	-0.020	-0.021	28.780	0.006	0.006	0.000	0.000	0.000	0.000
68	A	238	THR	0	-0.051	-0.035	29.426	0.009	0.009	0.000	0.000	0.000	0.000
69	A	239	ASP	-1	-0.777	-0.836	26.558	0.049	0.049	0.000	0.000	0.000	0.000
70	A	240	SER	0	-0.002	0.011	26.829	0.008	0.008	0.000	0.000	0.000	0.000
71	A	241	GLU	-1	-0.771	-0.895	19.938	0.242	0.242	0.000	0.000	0.000	0.000
72	A	242	THR	0	-0.038	-0.034	21.867	0.002	0.002	0.000	0.000	0.000	0.000
73	A	243	THR	0	0.006	0.003	23.049	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	244	GLN	0	-0.005	-0.004	21.361	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	245	LYS	1	0.840	0.911	17.231	-0.306	-0.306	0.000	0.000	0.000	0.000
76	A	246	ALA	0	0.038	0.022	19.112	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	247	ARG	1	0.835	0.921	21.358	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	248	PHE	0	0.010	-0.003	13.031	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	249	GLU	-1	-0.950	-0.978	16.026	0.105	0.105	0.000	0.000	0.000	0.000
80	A	250	MET	0	-0.007	0.005	17.955	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	251	VAL	0	0.018	0.014	19.172	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	252	LEU	0	-0.038	-0.019	12.549	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	253	ASP	-1	-0.952	-0.975	16.905	-0.132	-0.132	0.000	0.000	0.000	0.000
84	A	254	LEU	0	-0.013	-0.020	18.809	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	255	MET	0	-0.014	-0.014	17.416	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	256	GLN	0	-0.098	-0.043	14.702	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	257	GLN	0	0.041	0.023	17.682	0.002	0.002	0.000	0.000	0.000	0.000
88	A	258	LEU	0	-0.012	-0.020	20.834	0.002	0.002	0.000	0.000	0.000	0.000
89	A	259	GLN	0	-0.056	-0.020	14.097	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	260	ASP	-1	-0.903	-0.947	18.952	-0.238	-0.238	0.000	0.000	0.000	0.000
91	A	261	LEU	0	-0.065	-0.022	21.242	0.014	0.014	0.000	0.000	0.000	0.000
92	A	262	GLY	0	-0.064	-0.023	22.648	0.011	0.011	0.000	0.000	0.000	0.000
93	A	263	HIS	0	-0.041	-0.024	23.688	0.010	0.010	0.000	0.000	0.000	0.000
94	A	264	PRO	0	0.040	0.039	24.399	0.012	0.012	0.000	0.000	0.000	0.000
95	A	265	PRO	0	0.015	0.010	27.439	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	266	LYS	1	0.983	0.969	30.148	0.126	0.126	0.000	0.000	0.000	0.000
97	A	267	GLU	-1	-0.891	-0.932	30.962	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	268	LEU	0	-0.010	0.002	30.475	0.004	0.004	0.000	0.000	0.000	0.000
99	A	269	ALA	0	-0.028	0.002	26.429	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	270	GLY	0	-0.024	-0.019	24.285	0.004	0.004	0.000	0.000	0.000	0.000
101	A	271	GLU	-1	-0.829	-0.903	25.313	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	272	MET	0	-0.023	0.002	20.970	0.015	0.015	0.000	0.000	0.000	0.000
103	A	273	PRO	0	0.038	0.020	18.814	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	274	PRO	0	0.010	-0.010	16.810	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	275	GLY	0	-0.031	-0.014	14.514	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	276	LEU	0	-0.011	-0.009	15.180	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	277	ASN	0	-0.022	-0.005	17.936	0.047	0.047	0.000	0.000	0.000	0.000
108	A	278	PHE	0	0.028	0.013	16.253	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	279	ASP	-1	-0.900	-0.954	20.237	-0.179	-0.179	0.000	0.000	0.000	0.000
110	A	280	LEU	0	-0.034	0.000	17.568	-0.004	-0.004	0.000	0.000	0.000	0.000

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