FMO DATABASE

FMODB ID: 22Q3R

Calculation Name: 2W4S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W4S

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	89
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-625637.343311
FMO2-HF: Nuclear repulsion	589827.596612
FMO2-HF: Total energy	-35809.746699
FMO2-MP2: Total energy	-35913.053254

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:387:ASP)

Summations of interaction energy for fragment #1(A:387:ASP)

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.
-109.49	-105.502	8.605	-6.301	-6.291	-0.035

Interaction energy analysis for fragmet #1(A:387:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.949

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

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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	389	MET	0	0.033	0.014	3.885	-9.014	-7.117	-0.008	-0.897	-0.992	0.005
4	A	390	GLU	-1	-0.880	-0.947	1.958	34.247	34.721	8.593	-4.690	-4.377	-0.044
5	A	391	SER	0	0.032	0.019	3.582	-12.639	-11.126	0.021	-0.708	-0.825	0.004
6	A	392	ILE	0	0.023	0.016	5.533	-7.376	-7.272	-0.001	-0.006	-0.097	0.000
7	A	393	VAL	0	-0.005	0.005	7.585	-4.197	-4.197	0.000	0.000	0.000	0.000
8	A	394	LEU	0	-0.012	-0.007	6.765	-3.255	-3.255	0.000	0.000	0.000	0.000
9	A	395	ASN	0	-0.013	-0.020	8.371	-5.807	-5.807	0.000	0.000	0.000	0.000
10	A	396	THR	0	-0.015	0.005	11.360	-2.948	-2.948	0.000	0.000	0.000	0.000
11	A	397	ILE	0	-0.002	-0.003	11.743	-1.840	-1.840	0.000	0.000	0.000	0.000
12	A	398	VAL	0	-0.074	-0.035	12.298	-1.357	-1.357	0.000	0.000	0.000	0.000
13	A	399	THR	0	0.025	0.002	14.865	-1.454	-1.454	0.000	0.000	0.000	0.000
14	A	400	GLY	0	-0.030	-0.008	16.839	-1.202	-1.202	0.000	0.000	0.000	0.000
15	A	401	LEU	0	-0.092	-0.063	16.964	-1.101	-1.101	0.000	0.000	0.000	0.000
16	A	402	GLN	0	-0.048	-0.018	19.427	-1.107	-1.107	0.000	0.000	0.000	0.000
17	A	403	GLU	-1	-0.862	-0.932	16.790	18.779	18.779	0.000	0.000	0.000	0.000
18	A	404	PRO	0	0.027	0.030	16.429	-0.442	-0.442	0.000	0.000	0.000	0.000
19	A	405	LYS	1	0.813	0.875	15.820	-18.595	-18.595	0.000	0.000	0.000	0.000
20	A	406	LYS	1	0.895	0.946	9.766	-27.844	-27.844	0.000	0.000	0.000	0.000
21	A	407	GLU	-1	-0.791	-0.901	11.157	22.648	22.648	0.000	0.000	0.000	0.000
22	A	408	PHE	0	0.014	0.014	12.231	0.537	0.537	0.000	0.000	0.000	0.000
23	A	409	ILE	0	0.053	0.023	11.105	0.155	0.155	0.000	0.000	0.000	0.000
24	A	410	ALA	0	-0.002	0.001	7.858	1.375	1.375	0.000	0.000	0.000	0.000
25	A	411	ARG	1	0.842	0.923	9.038	-18.405	-18.405	0.000	0.000	0.000	0.000
26	A	412	VAL	0	0.018	0.022	11.645	-0.661	-0.661	0.000	0.000	0.000	0.000
27	A	413	ILE	0	-0.018	-0.001	6.266	-0.674	-0.674	0.000	0.000	0.000	0.000
28	A	414	LYS	1	0.920	0.952	5.893	-40.508	-40.508	0.000	0.000	0.000	0.000
29	A	415	THR	0	-0.028	-0.007	8.887	-1.289	-1.289	0.000	0.000	0.000	0.000
30	A	416	ILE	0	-0.022	-0.014	12.067	-1.129	-1.129	0.000	0.000	0.000	0.000
31	A	417	GLY	0	0.082	0.052	8.512	-0.990	-0.990	0.000	0.000	0.000	0.000
32	A	418	SER	0	0.018	0.003	5.834	-2.282	-2.282	0.000	0.000	0.000	0.000
33	A	419	GLN	0	0.030	0.009	8.504	-1.673	-1.673	0.000	0.000	0.000	0.000
34	A	420	ARG	1	0.939	0.975	11.207	-18.004	-18.004	0.000	0.000	0.000	0.000
35	A	421	SER	0	-0.005	-0.009	11.033	-0.832	-0.832	0.000	0.000	0.000	0.000
36	A	422	LEU	0	-0.002	-0.011	11.438	-0.885	-0.885	0.000	0.000	0.000	0.000
37	A	423	GLN	0	0.014	0.010	14.051	-0.754	-0.754	0.000	0.000	0.000	0.000
38	A	424	LEU	0	0.013	0.023	16.353	-0.943	-0.943	0.000	0.000	0.000	0.000
39	A	425	TYR	0	0.016	-0.005	15.912	-0.448	-0.448	0.000	0.000	0.000	0.000
40	A	426	GLU	-1	-0.822	-0.894	17.954	12.660	12.660	0.000	0.000	0.000	0.000
41	A	427	ASN	0	-0.005	-0.021	19.958	-1.345	-1.345	0.000	0.000	0.000	0.000
42	A	428	ALA	0	0.004	0.002	20.975	-0.621	-0.621	0.000	0.000	0.000	0.000
43	A	429	MET	0	-0.013	-0.008	19.406	-0.595	-0.595	0.000	0.000	0.000	0.000
44	A	430	LYS	1	0.822	0.902	22.956	-13.068	-13.068	0.000	0.000	0.000	0.000
45	A	431	VAL	0	0.006	0.026	25.984	-0.514	-0.514	0.000	0.000	0.000	0.000
46	A	432	GLU	-1	-0.843	-0.925	25.883	10.667	10.667	0.000	0.000	0.000	0.000
47	A	433	ASN	0	-0.023	-0.017	25.971	-0.362	-0.362	0.000	0.000	0.000	0.000
48	A	434	SER	0	-0.056	-0.033	29.430	-0.391	-0.391	0.000	0.000	0.000	0.000
49	A	435	GLY	0	0.011	0.013	31.883	-0.331	-0.331	0.000	0.000	0.000	0.000
50	A	436	GLY	0	-0.006	0.003	30.098	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	437	LEU	0	-0.011	-0.008	29.110	-0.206	-0.206	0.000	0.000	0.000	0.000
52	A	438	LEU	0	0.044	0.029	31.726	0.211	0.211	0.000	0.000	0.000	0.000
53	A	439	THR	0	-0.062	-0.047	32.440	0.329	0.329	0.000	0.000	0.000	0.000
54	A	440	ALA	0	-0.007	-0.015	34.181	-0.172	-0.172	0.000	0.000	0.000	0.000
55	A	441	ASP	-1	-0.788	-0.840	36.153	8.418	8.418	0.000	0.000	0.000	0.000
56	A	442	MET	0	-0.057	-0.036	37.874	-0.238	-0.238	0.000	0.000	0.000	0.000
57	A	443	SER	0	-0.013	-0.020	38.333	0.003	0.003	0.000	0.000	0.000	0.000
58	A	444	ARG	1	0.899	0.942	30.055	-9.992	-9.992	0.000	0.000	0.000	0.000
59	A	445	ARG	1	0.848	0.927	29.384	-10.242	-10.242	0.000	0.000	0.000	0.000
60	A	446	LYS	1	0.847	0.917	28.102	-10.301	-10.301	0.000	0.000	0.000	0.000
61	A	447	THR	0	0.054	0.028	25.456	-0.112	-0.112	0.000	0.000	0.000	0.000
62	A	448	ILE	0	0.111	0.049	22.050	0.029	0.029	0.000	0.000	0.000	0.000
63	A	449	GLY	0	0.054	0.037	21.312	0.364	0.364	0.000	0.000	0.000	0.000
64	A	450	GLY	0	0.006	0.005	22.336	0.204	0.204	0.000	0.000	0.000	0.000
65	A	451	VAL	0	-0.025	-0.012	24.461	-0.190	-0.190	0.000	0.000	0.000	0.000
66	A	452	PHE	0	0.035	0.013	15.190	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	453	CYS	0	-0.049	-0.030	21.046	0.349	0.349	0.000	0.000	0.000	0.000
68	A	454	TYR	0	-0.057	-0.023	22.331	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	455	LEU	0	0.038	0.006	21.814	-0.211	-0.211	0.000	0.000	0.000	0.000
70	A	456	LEU	0	0.012	0.009	17.535	0.064	0.064	0.000	0.000	0.000	0.000
71	A	457	LYS	1	0.948	0.969	20.886	-10.723	-10.723	0.000	0.000	0.000	0.000
72	A	458	GLN	0	0.005	-0.004	24.277	-0.477	-0.477	0.000	0.000	0.000	0.000
73	A	459	LEU	0	0.000	0.002	18.105	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	460	VAL	0	-0.036	-0.020	22.123	0.021	0.021	0.000	0.000	0.000	0.000
75	A	461	ALA	0	-0.066	-0.032	23.960	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	462	GLU	-1	-0.928	-0.946	24.283	10.407	10.407	0.000	0.000	0.000	0.000
77	A	463	ASP	-1	-0.929	-0.956	24.344	11.408	11.408	0.000	0.000	0.000	0.000
78	A	464	GLN	0	-0.090	-0.044	19.578	0.956	0.956	0.000	0.000	0.000	0.000
79	A	465	ILE	0	-0.039	-0.024	17.062	1.105	1.105	0.000	0.000	0.000	0.000
80	A	466	THR	0	0.033	-0.013	19.932	-0.798	-0.798	0.000	0.000	0.000	0.000
81	A	467	ILE	0	0.035	-0.006	21.754	0.439	0.439	0.000	0.000	0.000	0.000
82	A	468	GLN	0	-0.024	-0.005	20.852	0.505	0.505	0.000	0.000	0.000	0.000
83	A	469	GLU	-1	-0.762	-0.851	17.027	16.331	16.331	0.000	0.000	0.000	0.000
84	A	470	TRP	0	0.032	0.020	18.307	0.742	0.742	0.000	0.000	0.000	0.000
85	A	471	ASN	0	-0.015	-0.019	20.504	0.181	0.181	0.000	0.000	0.000	0.000
86	A	472	TYR	0	-0.014	0.004	12.254	0.702	0.702	0.000	0.000	0.000	0.000
87	A	473	ILE	0	0.017	0.010	14.917	0.648	0.648	0.000	0.000	0.000	0.000
88	A	474	ARG	1	0.899	0.950	16.798	-12.665	-12.665	0.000	0.000	0.000	0.000
89	A	475	GLN	0	-0.036	0.004	18.484	-0.151	-0.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:387:ASP)