FMO DATABASE

FMODB ID: 43RVN

Calculation Name: 2AP6-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AP6

Chain ID: A

ChEMBL ID:

UniProt ID: A9CGA4

Base Structure: X-ray

Registration Date: 2021-09-07

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	105
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-831710.13344
FMO2-HF: Nuclear repulsion	789228.006851
FMO2-HF: Total energy	-42482.126589
FMO2-MP2: Total energy	-42606.6222

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:1:MET )

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

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.
109.931	-255.631	493.432	-25.489	-102.378	-0.46

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.429 / q_NPA : 0.208

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	3	TYR	0	0.234	0.144	1.656	4.226	-52.474	138.375	-56.687	-24.988	-0.212
4	A	4	GLU	-1	-0.771	-0.882	3.351	0.867	0.380	0.014	0.809	-0.336	0.003
5	A	5	ILE	0	-0.018	-0.013	5.282	-0.338	-0.286	0.000	-0.002	-0.049	0.000
6	A	6	ARG	1	0.826	0.896	8.489	-2.432	-2.432	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.075	0.035	11.181	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.018	-0.002	13.931	0.104	0.104	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.962	0.997	17.738	-0.540	-0.540	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.021	-0.023	19.959	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.991	1.014	23.315	-0.337	-0.337	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.034	-0.041	26.897	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.013	0.001	28.049	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.010	-0.007	25.551	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.028	0.022	22.043	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.014	0.005	23.504	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.013	0.010	25.433	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.018	-0.015	16.182	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.007	-0.016	19.076	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.957	1.010	21.448	-0.189	-0.189	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.035	0.024	22.051	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.026	-0.009	16.759	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.977	-0.972	19.254	0.149	0.149	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.875	-0.948	20.491	0.128	0.128	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.955	-0.998	22.039	0.234	0.234	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.039	-0.015	18.454	0.019	0.019	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.014	-0.020	13.019	0.087	0.087	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.844	-0.926	14.719	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.038	-0.007	15.538	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.009	-0.006	11.383	-0.099	-0.099	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.938	0.967	10.859	0.371	0.371	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.065	-0.018	10.616	-0.192	-0.192	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.784	0.873	12.166	-0.563	-0.563	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.036	-0.030	7.621	0.020	0.020	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.000	0.015	6.057	0.604	0.604	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.890	-0.944	2.614	-22.904	-20.065	2.815	-2.553	-3.102	-0.032
37	A	37	LEU	0	-0.044	-0.016	5.593	2.165	2.165	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.044	-0.038	4.681	-0.670	-0.576	0.000	-0.008	-0.086	0.000
39	A	39	GLY	0	0.014	0.003	7.886	-0.498	-0.498	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.013	0.001	10.588	0.430	0.430	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.005	-0.006	12.165	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.030	0.008	16.170	0.094	0.094	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.033	-0.010	19.308	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.916	-0.949	21.664	0.200	0.200	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.007	-0.002	23.927	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.004	-0.003	23.763	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.026	-0.012	21.247	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.067	0.030	23.140	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.061	-0.026	24.090	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.902	-0.952	18.105	0.776	0.776	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.003	0.005	15.209	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.022	0.009	12.293	0.125	0.125	0.000	0.000	0.000	0.000
53	A	53	HIS	0	0.004	0.025	10.534	0.070	0.070	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.033	-0.022	5.439	0.386	0.386	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.025	-0.005	4.525	-1.389	-1.415	0.002	-0.138	0.163	0.000
56	A	56	ALA	0	0.315	-0.194	1.667	56.341	-57.558	139.837	0.418	-26.355	-0.157
57	A	57	PHE	0	-0.092	-0.094	1.439	76.294	-106.003	195.653	25.140	-38.496	-0.086
58	A	58	SER	0	0.064	0.010	2.381	1.773	-6.898	16.617	-1.004	-6.942	0.031
59	A	59	SER	0	-0.009	-0.015	3.399	4.691	-4.031	-0.130	9.465	-0.614	-0.001
60	A	60	LEU	0	0.027	-0.010	6.225	0.817	0.817	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.844	-0.909	8.367	1.243	1.243	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.852	-0.922	6.739	1.629	1.629	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.817	0.914	5.666	-4.156	-4.156	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.050	-0.028	7.729	-0.421	-0.421	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.825	-0.910	11.316	0.423	0.423	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.821	0.899	6.505	-0.598	-0.598	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.930	0.954	8.873	-2.454	-2.454	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.001	0.020	11.877	-0.186	-0.186	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.888	0.925	11.367	-0.681	-0.681	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.053	-0.011	12.036	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.058	-0.033	15.159	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.028	0.030	17.441	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.780	-0.857	18.478	0.238	0.238	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.076	0.028	20.325	0.034	0.034	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.905	0.944	18.548	-0.199	-0.199	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.019	0.003	15.251	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.028	-0.016	19.935	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.024	-0.014	22.492	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.006	0.010	18.100	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.009	0.005	17.838	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.046	-0.036	21.560	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.870	0.957	23.759	-0.307	-0.307	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.018	-0.001	18.372	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.906	0.958	22.226	-0.417	-0.417	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.893	-0.933	23.183	0.416	0.416	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.076	-0.027	23.274	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.023	-0.008	18.184	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.910	-0.958	22.213	0.406	0.406	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.017	-0.011	20.793	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.026	-0.018	16.454	0.036	0.036	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.916	-0.939	14.947	0.984	0.984	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.073	-0.049	9.932	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.979	1.001	9.984	-1.588	-1.588	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.005	0.013	5.558	0.681	0.681	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.037	-0.025	6.581	-0.861	-0.861	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.969	0.977	6.005	0.117	0.117	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.007	0.034	3.532	0.169	0.489	0.003	-0.076	-0.247	0.000
98	A	98	ALA	0	0.025	0.016	6.457	-0.167	-0.167	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.982	0.957	8.671	0.422	0.422	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.009	-0.005	10.455	-0.134	-0.134	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.051	-0.009	7.267	0.252	0.252	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.031	0.007	8.613	-0.287	-0.287	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.005	0.018	5.466	-0.558	-0.558	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.048	0.016	4.515	0.368	0.582	0.000	-0.028	-0.185	0.000
105	A	105	NME	0	0.002	-0.006	2.872	-4.625	-2.904	0.246	-0.825	-1.141	-0.006

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