FMO DATABASE

FMODB ID: 7J8RK

Calculation Name: 2W4S-A-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	91
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-631242.922963
FMO2-HF: Nuclear repulsion	595263.223148
FMO2-HF: Total energy	-35979.699814
FMO2-MP2: Total energy	-36083.683234

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:386:ACE )

Summations of interaction energy for fragment #1(A:386:ACE )

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.
0.214	1.497	-0.004	-0.679	-0.601	-0.001

Interaction energy analysis for fragmet #1(A:386:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.034

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	388	THR	0	0.007	-0.002	3.857	0.994	2.197	-0.004	-0.633	-0.566	-0.001
4	A	389	MET	0	0.022	0.014	4.414	-0.156	-0.068	0.000	-0.010	-0.079	0.000
5	A	390	GLU	-1	-0.887	-0.946	4.343	-2.591	-2.599	0.000	-0.036	0.044	0.000
6	A	391	SER	0	0.040	0.013	6.519	0.403	0.403	0.000	0.000	0.000	0.000
7	A	392	ILE	0	-0.045	-0.012	8.609	0.139	0.139	0.000	0.000	0.000	0.000
8	A	393	VAL	0	0.009	-0.002	8.932	0.054	0.054	0.000	0.000	0.000	0.000
9	A	394	LEU	0	-0.011	0.002	10.516	0.062	0.062	0.000	0.000	0.000	0.000
10	A	395	ASN	0	0.003	-0.013	12.453	0.049	0.049	0.000	0.000	0.000	0.000
11	A	396	THR	0	-0.024	0.009	13.888	0.050	0.050	0.000	0.000	0.000	0.000
12	A	397	ILE	0	0.015	0.004	13.713	0.021	0.021	0.000	0.000	0.000	0.000
13	A	398	VAL	0	-0.054	-0.030	16.420	0.016	0.016	0.000	0.000	0.000	0.000
14	A	399	THR	0	-0.040	-0.029	18.386	0.018	0.018	0.000	0.000	0.000	0.000
15	A	400	GLY	0	0.001	-0.002	19.354	0.014	0.014	0.000	0.000	0.000	0.000
16	A	401	LEU	0	-0.053	-0.037	19.868	0.010	0.010	0.000	0.000	0.000	0.000
17	A	402	GLN	0	0.027	0.035	22.331	0.011	0.011	0.000	0.000	0.000	0.000
18	A	403	GLU	-1	-0.774	-0.885	22.520	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	404	PRO	0	-0.137	-0.042	19.909	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	405	LYS	1	0.896	0.953	21.719	0.206	0.206	0.000	0.000	0.000	0.000
21	A	406	LYS	1	1.025	0.999	15.307	0.302	0.302	0.000	0.000	0.000	0.000
22	A	407	GLU	-1	-0.797	-0.903	16.555	-0.277	-0.277	0.000	0.000	0.000	0.000
23	A	408	PHE	0	-0.030	-0.006	17.499	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	409	ILE	0	0.069	0.026	14.474	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	410	ALA	0	-0.003	-0.001	12.961	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	411	ARG	1	0.830	0.932	13.072	0.176	0.176	0.000	0.000	0.000	0.000
27	A	412	VAL	0	0.025	0.022	14.916	0.005	0.005	0.000	0.000	0.000	0.000
28	A	413	ILE	0	-0.026	-0.009	8.920	0.033	0.033	0.000	0.000	0.000	0.000
29	A	414	LYS	1	0.931	0.956	10.358	0.568	0.568	0.000	0.000	0.000	0.000
30	A	415	THR	0	-0.028	-0.001	11.425	0.028	0.028	0.000	0.000	0.000	0.000
31	A	416	ILE	0	-0.025	-0.006	13.403	0.042	0.042	0.000	0.000	0.000	0.000
32	A	417	GLY	0	0.058	0.036	8.918	0.072	0.072	0.000	0.000	0.000	0.000
33	A	418	SER	0	0.016	-0.021	6.228	0.135	0.135	0.000	0.000	0.000	0.000
34	A	419	GLN	0	0.015	0.009	8.906	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	420	ARG	1	1.020	1.009	10.976	0.059	0.059	0.000	0.000	0.000	0.000
36	A	421	SER	0	0.005	0.008	12.129	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	422	LEU	0	0.010	-0.002	11.755	0.004	0.004	0.000	0.000	0.000	0.000
38	A	423	GLN	0	0.019	0.019	14.457	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	424	LEU	0	0.003	0.016	16.830	0.003	0.003	0.000	0.000	0.000	0.000
40	A	425	TYR	0	0.020	-0.002	17.071	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	426	GLU	-1	-0.927	-0.970	18.501	0.034	0.034	0.000	0.000	0.000	0.000
42	A	427	ASN	0	-0.039	-0.033	20.372	0.007	0.007	0.000	0.000	0.000	0.000
43	A	428	ALA	0	0.012	0.004	22.193	0.002	0.002	0.000	0.000	0.000	0.000
44	A	429	MET	0	-0.005	0.002	20.475	0.002	0.002	0.000	0.000	0.000	0.000
45	A	430	LYS	1	0.949	0.983	23.292	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	431	VAL	0	-0.001	0.011	26.639	0.002	0.002	0.000	0.000	0.000	0.000
47	A	432	GLU	-1	-0.868	-0.944	27.362	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	433	ASN	0	-0.028	-0.027	26.865	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	434	SER	0	-0.069	-0.016	30.363	0.004	0.004	0.000	0.000	0.000	0.000
50	A	435	GLY	0	-0.026	-0.011	32.701	0.000	0.000	0.000	0.000	0.000	0.000
51	A	436	GLY	0	-0.028	-0.008	31.385	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	437	LEU	0	0.017	-0.008	30.058	0.001	0.001	0.000	0.000	0.000	0.000
53	A	438	LEU	0	0.025	0.029	33.625	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	439	THR	0	-0.093	-0.064	34.997	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	440	ALA	0	0.002	-0.011	36.519	0.002	0.002	0.000	0.000	0.000	0.000
56	A	441	ASP	-1	-0.830	-0.900	38.321	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	442	MET	0	-0.057	-0.030	40.072	0.002	0.002	0.000	0.000	0.000	0.000
58	A	443	SER	0	-0.010	0.014	40.808	0.001	0.001	0.000	0.000	0.000	0.000
59	A	444	ARG	1	0.950	0.973	33.359	0.049	0.049	0.000	0.000	0.000	0.000
60	A	445	ARG	1	0.929	0.967	31.573	0.029	0.029	0.000	0.000	0.000	0.000
61	A	446	LYS	1	0.847	0.919	30.561	0.046	0.046	0.000	0.000	0.000	0.000
62	A	447	THR	0	-0.024	-0.043	28.625	0.005	0.005	0.000	0.000	0.000	0.000
63	A	448	ILE	0	0.099	0.041	23.781	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	449	GLY	0	0.046	0.027	24.353	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	450	GLY	0	-0.030	-0.017	25.335	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	451	VAL	0	-0.039	-0.015	25.985	0.000	0.000	0.000	0.000	0.000	0.000
67	A	452	PHE	0	0.030	0.010	17.519	0.000	0.000	0.000	0.000	0.000	0.000
68	A	453	CYS	0	-0.045	-0.026	23.083	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	454	TYR	0	-0.042	-0.017	24.865	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	455	LEU	0	0.053	0.014	23.003	0.003	0.003	0.000	0.000	0.000	0.000
71	A	456	LEU	0	-0.021	0.000	19.326	0.001	0.001	0.000	0.000	0.000	0.000
72	A	457	LYS	1	0.943	0.967	22.533	0.058	0.058	0.000	0.000	0.000	0.000
73	A	458	GLN	0	-0.014	-0.008	25.685	0.001	0.001	0.000	0.000	0.000	0.000
74	A	459	LEU	0	0.012	0.012	19.023	0.004	0.004	0.000	0.000	0.000	0.000
75	A	460	VAL	0	-0.031	-0.012	23.146	0.000	0.000	0.000	0.000	0.000	0.000
76	A	461	ALA	0	-0.069	-0.027	25.086	0.004	0.004	0.000	0.000	0.000	0.000
77	A	462	GLU	-1	-0.941	-0.965	24.752	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	463	ASP	-1	-0.948	-0.961	25.194	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	464	GLN	0	-0.107	-0.052	20.029	0.004	0.004	0.000	0.000	0.000	0.000
80	A	465	ILE	0	-0.057	-0.035	18.380	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	466	THR	0	0.043	0.016	20.942	0.010	0.010	0.000	0.000	0.000	0.000
82	A	467	ILE	0	0.052	0.002	23.009	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	468	GLN	0	-0.009	-0.006	21.314	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	469	GLU	-1	-0.791	-0.893	17.688	-0.162	-0.162	0.000	0.000	0.000	0.000
85	A	470	TRP	0	0.037	0.019	20.601	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	471	ASN	0	-0.018	-0.025	22.950	0.000	0.000	0.000	0.000	0.000	0.000
87	A	472	TYR	0	-0.021	-0.002	15.884	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	473	ILE	0	0.000	-0.001	17.851	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	474	ARG	1	0.929	0.956	20.415	0.104	0.104	0.000	0.000	0.000	0.000
90	A	475	GLN	0	-0.051	-0.013	23.860	0.013	0.013	0.000	0.000	0.000	0.000
91	A	476	NME	0	0.000	0.016	23.279	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:386:ACE )