FMO DATABASE

FMODB ID: 663GZ

Calculation Name: 4JPN-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JPN

Chain ID: A

ChEMBL ID:

UniProt ID: P03646

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	77
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-328316.211033
FMO2-HF: Nuclear repulsion	297287.534112
FMO2-HF: Total energy	-31028.676921
FMO2-MP2: Total energy	-31116.464873

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:143:ACE )

Summations of interaction energy for fragment #1(A:143: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.
-3.258	1.068	0.681	-2.637	-2.371	-0.024

Interaction energy analysis for fragmet #1(A:143:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.000

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	145	ASP	-1	-0.877	-0.923	3.442	0.164	1.375	0.007	-0.545	-0.674	0.000
4	A	146	ALA	0	0.039	0.010	5.194	0.041	0.123	0.000	-0.003	-0.079	0.000
5	A	147	GLY	0	0.030	0.019	7.345	0.163	0.163	0.000	0.000	0.000	0.000
6	A	148	PHE	0	-0.018	-0.017	4.146	0.023	0.081	0.000	-0.016	-0.042	0.000
7	A	149	GLU	-1	-0.890	-0.960	2.667	-2.500	0.475	0.674	-2.073	-1.576	-0.024
8	A	150	ASN	0	0.010	0.008	6.012	0.097	0.097	0.000	0.000	0.000	0.000
9	A	151	GLN	0	-0.011	-0.006	9.585	0.079	0.079	0.000	0.000	0.000	0.000
10	A	152	LYS	1	0.933	1.008	6.211	-1.186	-1.186	0.000	0.000	0.000	0.000
11	A	153	GLU	-1	-0.927	-0.961	9.507	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	154	LEU	0	0.009	-0.013	11.275	0.003	0.003	0.000	0.000	0.000	0.000
13	A	155	THR	0	-0.022	-0.037	12.701	0.003	0.003	0.000	0.000	0.000	0.000
14	A	156	LYS	1	0.846	0.911	12.806	-0.172	-0.172	0.000	0.000	0.000	0.000
15	A	157	MET	0	0.004	0.012	14.576	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	158	GLN	0	-0.024	-0.012	17.227	0.004	0.004	0.000	0.000	0.000	0.000
17	A	159	LEU	0	-0.015	-0.011	15.550	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	160	ASP	-1	-0.864	-0.915	17.632	0.133	0.133	0.000	0.000	0.000	0.000
19	A	161	ASN	0	-0.004	0.008	20.084	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	162	GLN	0	0.007	-0.011	21.675	0.004	0.004	0.000	0.000	0.000	0.000
21	A	163	LYS	1	0.895	0.958	21.242	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	164	GLU	-1	-0.885	-0.949	22.735	0.057	0.057	0.000	0.000	0.000	0.000
23	A	165	ILE	0	-0.021	-0.016	26.065	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	166	ALA	0	-0.027	-0.011	27.498	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	167	GLU	-1	-0.925	-0.972	26.252	0.073	0.073	0.000	0.000	0.000	0.000
26	A	168	MET	0	0.040	0.026	29.313	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	169	GLN	0	-0.018	0.009	32.069	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	170	ASN	0	-0.026	-0.027	31.116	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	171	GLU	-1	-0.960	-0.969	34.096	0.036	0.036	0.000	0.000	0.000	0.000
30	A	172	THR	0	0.029	0.013	35.916	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	173	GLN	0	-0.040	-0.033	36.603	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	174	LYS	1	0.920	0.957	37.481	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	175	GLU	-1	-0.893	-0.940	39.181	0.028	0.028	0.000	0.000	0.000	0.000
34	A	176	ILE	0	-0.017	-0.008	42.022	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	177	ALA	0	0.000	0.002	43.217	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	178	GLY	0	-0.011	-0.006	44.388	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	179	ILE	0	0.019	0.007	45.946	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	180	GLN	0	-0.004	0.003	46.964	0.000	0.000	0.000	0.000	0.000	0.000
39	A	181	SER	0	-0.029	-0.007	48.848	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	182	ALA	0	0.007	-0.003	50.251	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	183	THR	0	-0.001	-0.005	52.173	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	184	SER	0	-0.007	0.004	53.591	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	185	ARG	1	0.940	0.966	53.868	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	186	GLN	0	-0.029	-0.017	56.351	0.000	0.000	0.000	0.000	0.000	0.000
45	A	187	ASN	0	0.058	0.025	58.077	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	188	THR	0	-0.038	-0.018	58.755	0.000	0.000	0.000	0.000	0.000	0.000
47	A	189	LYS	1	0.876	0.930	57.615	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	190	ASP	-1	-0.848	-0.917	62.481	0.014	0.014	0.000	0.000	0.000	0.000
49	A	191	GLN	0	-0.067	-0.037	62.056	0.000	0.000	0.000	0.000	0.000	0.000
50	A	192	VAL	0	-0.045	-0.021	64.703	0.000	0.000	0.000	0.000	0.000	0.000
51	A	193	TYR	0	0.019	0.019	67.021	0.000	0.000	0.000	0.000	0.000	0.000
52	A	194	ALA	0	0.058	0.024	68.615	0.000	0.000	0.000	0.000	0.000	0.000
53	A	195	GLN	0	0.012	-0.005	68.090	0.000	0.000	0.000	0.000	0.000	0.000
54	A	196	ASN	0	-0.027	-0.024	66.866	0.000	0.000	0.000	0.000	0.000	0.000
55	A	197	GLU	-1	-0.946	-0.959	71.291	0.011	0.011	0.000	0.000	0.000	0.000
56	A	198	MET	0	-0.041	-0.019	73.830	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	199	LEU	0	0.021	0.027	72.272	0.000	0.000	0.000	0.000	0.000	0.000
58	A	200	ALA	0	0.052	0.016	75.906	0.000	0.000	0.000	0.000	0.000	0.000
59	A	201	TYR	0	-0.022	-0.009	78.165	0.000	0.000	0.000	0.000	0.000	0.000
60	A	202	GLN	0	0.024	0.009	77.166	0.000	0.000	0.000	0.000	0.000	0.000
61	A	203	GLN	0	-0.013	-0.006	75.651	0.000	0.000	0.000	0.000	0.000	0.000
62	A	204	LYS	1	0.984	1.002	80.868	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	205	GLU	-1	-0.906	-0.959	83.847	0.009	0.009	0.000	0.000	0.000	0.000
64	A	206	SER	0	-0.057	-0.030	83.052	0.000	0.000	0.000	0.000	0.000	0.000
65	A	207	THR	0	0.006	-0.009	83.983	0.000	0.000	0.000	0.000	0.000	0.000
66	A	208	ALA	0	-0.011	-0.002	86.418	0.000	0.000	0.000	0.000	0.000	0.000
67	A	209	ARG	1	0.927	0.960	84.347	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	210	VAL	0	0.007	0.008	86.722	0.000	0.000	0.000	0.000	0.000	0.000
69	A	211	ALA	0	0.001	0.005	89.845	0.000	0.000	0.000	0.000	0.000	0.000
70	A	212	SER	0	0.017	0.007	92.299	0.000	0.000	0.000	0.000	0.000	0.000
71	A	213	ILE	0	-0.010	0.004	90.417	0.000	0.000	0.000	0.000	0.000	0.000
72	A	214	MET	0	-0.053	-0.036	91.502	0.000	0.000	0.000	0.000	0.000	0.000
73	A	215	GLU	-1	-0.975	-0.969	94.891	0.007	0.007	0.000	0.000	0.000	0.000
74	A	216	ASN	0	-0.048	-0.028	97.564	0.000	0.000	0.000	0.000	0.000	0.000
75	A	217	THR	0	-0.084	-0.038	96.588	0.000	0.000	0.000	0.000	0.000	0.000
76	A	218	ASN	0	-0.062	-0.040	98.864	0.000	0.000	0.000	0.000	0.000	0.000
77	A	219	NME	0	0.029	0.026	101.875	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:143:ACE )