FMO DATABASE

FMODB ID: 1JQ7Z

Calculation Name: 3IPF-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IPF

Chain ID: A

ChEMBL ID:

UniProt ID: Q251Q8

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	70
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-409867.543098
FMO2-HF: Nuclear repulsion	383329.40039
FMO2-HF: Total energy	-26538.142708
FMO2-MP2: Total energy	-26618.183772

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:21:ACE )

Summations of interaction energy for fragment #1(A:21: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.
-0.413	0.794	0.004	-0.585	-0.626	0

Interaction energy analysis for fragmet #1(A:21:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.016

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].
3	A	23	ARG	1	0.844	0.954	3.479	0.373	1.580	0.004	-0.585	-0.626
4	A	24	GLN	0	-0.005	-0.004	5.555	-0.024	-0.024	0.000	0.000	0.000
5	A	25	PHE	0	0.015	-0.002	7.975	0.133	0.133	0.000	0.000	0.000
6	A	26	LEU	0	-0.003	0.010	11.569	-0.031	-0.031	0.000	0.000	0.000
7	A	27	SER	0	-0.011	-0.006	14.996	0.025	0.025	0.000	0.000	0.000
8	A	28	LEU	0	0.006	0.005	18.294	-0.014	-0.014	0.000	0.000	0.000
9	A	29	THR	0	0.013	0.012	21.743	0.010	0.010	0.000	0.000	0.000
10	A	30	GLY	0	0.046	0.017	25.304	-0.005	-0.005	0.000	0.000	0.000
11	A	31	VAL	0	-0.034	-0.004	23.786	-0.002	-0.002	0.000	0.000	0.000
12	A	32	SER	0	-0.030	-0.020	27.214	0.008	0.008	0.000	0.000	0.000
13	A	33	LYS	1	0.921	0.961	28.622	0.045	0.045	0.000	0.000	0.000
14	A	34	VAL	0	0.005	0.024	24.048	-0.007	-0.007	0.000	0.000	0.000
15	A	35	GLN	0	-0.077	-0.055	26.453	0.003	0.003	0.000	0.000	0.000
16	A	36	SER	0	0.036	0.010	25.849	0.004	0.004	0.000	0.000	0.000
17	A	37	PHE	0	-0.017	-0.014	17.651	-0.007	-0.007	0.000	0.000	0.000
18	A	38	ASP	-1	-0.819	-0.905	20.110	-0.044	-0.044	0.000	0.000	0.000
19	A	39	PRO	0	-0.055	-0.023	15.624	-0.014	-0.014	0.000	0.000	0.000
20	A	40	LYS	1	0.951	0.965	15.341	0.056	0.056	0.000	0.000	0.000
21	A	41	GLU	-1	-0.953	-0.981	17.272	-0.124	-0.124	0.000	0.000	0.000
22	A	42	ILE	0	-0.013	0.004	17.098	0.021	0.021	0.000	0.000	0.000
23	A	43	LEU	0	0.022	0.031	20.911	-0.015	-0.015	0.000	0.000	0.000
24	A	44	LEU	0	-0.007	-0.014	20.897	0.013	0.013	0.000	0.000	0.000
25	A	45	GLU	-1	-0.824	-0.904	25.155	-0.054	-0.054	0.000	0.000	0.000
26	A	46	THR	0	-0.015	-0.033	26.262	0.002	0.002	0.000	0.000	0.000
27	A	47	ILE	0	-0.032	-0.033	28.888	0.003	0.003	0.000	0.000	0.000
28	A	48	GLN	0	-0.027	-0.019	30.437	0.006	0.006	0.000	0.000	0.000
29	A	49	GLY	0	0.028	0.028	31.093	0.000	0.000	0.000	0.000	0.000
30	A	50	VAL	0	0.012	0.008	26.476	-0.001	-0.001	0.000	0.000	0.000
31	A	51	LEU	0	-0.018	0.002	20.695	-0.006	-0.006	0.000	0.000	0.000
32	A	52	SER	0	-0.011	0.000	22.441	0.000	0.000	0.000	0.000	0.000
33	A	53	ILE	0	0.021	0.000	16.219	-0.020	-0.020	0.000	0.000	0.000
34	A	54	LYS	1	0.973	0.981	17.619	0.167	0.167	0.000	0.000	0.000
35	A	55	GLY	0	0.062	0.034	13.697	-0.054	-0.054	0.000	0.000	0.000
36	A	56	GLU	-1	-0.963	-0.973	10.577	-0.208	-0.208	0.000	0.000	0.000
37	A	57	LYS	1	0.878	0.930	7.415	-0.155	-0.155	0.000	0.000	0.000
38	A	58	LEU	0	0.011	0.017	11.687	0.010	0.010	0.000	0.000	0.000
39	A	59	GLY	0	0.014	-0.006	13.904	0.041	0.041	0.000	0.000	0.000
40	A	60	ILE	0	-0.001	0.004	15.620	-0.021	-0.021	0.000	0.000	0.000
41	A	61	LYS	1	0.857	0.932	13.905	-0.083	-0.083	0.000	0.000	0.000
42	A	62	HIS	0	0.029	0.015	17.595	0.018	0.018	0.000	0.000	0.000
43	A	63	LEU	0	0.019	0.005	20.752	-0.015	-0.015	0.000	0.000	0.000
44	A	64	ASP	-1	-0.883	-0.931	23.940	-0.005	-0.005	0.000	0.000	0.000
45	A	65	LEU	0	0.044	-0.005	26.991	-0.005	-0.005	0.000	0.000	0.000
46	A	66	LYS	1	0.858	0.947	29.736	0.008	0.008	0.000	0.000	0.000
47	A	67	ALA	0	-0.013	-0.006	27.731	-0.001	-0.001	0.000	0.000	0.000
48	A	68	GLY	0	0.009	0.021	28.338	-0.004	-0.004	0.000	0.000	0.000
49	A	69	GLN	0	0.000	-0.004	22.228	-0.018	-0.018	0.000	0.000	0.000
50	A	70	VAL	0	-0.006	0.006	20.155	0.009	0.009	0.000	0.000	0.000
51	A	71	GLU	-1	-0.944	-0.978	16.857	-0.032	-0.032	0.000	0.000	0.000
52	A	72	VAL	0	0.003	-0.005	14.424	0.021	0.021	0.000	0.000	0.000
53	A	73	GLU	-1	-0.899	-0.962	10.048	0.091	0.091	0.000	0.000	0.000
54	A	74	GLY	0	0.025	-0.002	9.595	0.073	0.073	0.000	0.000	0.000
55	A	75	LEU	0	-0.063	-0.016	5.864	-0.135	-0.135	0.000	0.000	0.000
56	A	76	ILE	0	0.007	0.008	9.330	0.134	0.134	0.000	0.000	0.000
57	A	77	ASP	-1	-0.884	-0.942	12.153	-0.499	-0.499	0.000	0.000	0.000
58	A	78	ALA	0	-0.077	-0.053	14.356	0.019	0.019	0.000	0.000	0.000
59	A	79	LEU	0	-0.001	-0.002	16.633	0.010	0.010	0.000	0.000	0.000
60	A	80	VAL	0	-0.003	0.012	19.662	0.001	0.001	0.000	0.000	0.000
61	A	81	TYR	0	0.007	0.017	23.429	0.011	0.011	0.000	0.000	0.000
62	A	82	PRO	0	-0.046	-0.026	25.894	-0.003	-0.003	0.000	0.000	0.000
63	A	83	LEU	0	-0.021	-0.018	25.608	-0.003	-0.003	0.000	0.000	0.000
64	A	84	GLU	-1	-0.883	-0.948	28.348	-0.094	-0.094	0.000	0.000	0.000
65	A	85	HIS	0	0.009	0.002	31.163	0.003	0.003	0.000	0.000	0.000
66	A	86	HIS	0	0.011	-0.009	32.446	0.005	0.005	0.000	0.000	0.000
67	A	87	HIS	0	-0.058	-0.034	28.033	0.003	0.003	0.000	0.000	0.000
68	A	88	HIS	0	-0.048	-0.015	28.603	-0.001	-0.001	0.000	0.000	0.000
69	A	89	HIS	0	-0.015	0.003	28.484	-0.002	-0.002	0.000	0.000	0.000
70	A	90	HIS	-1	-0.981	-0.991	30.452	-0.033	-0.033	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ACE )