FMO DATABASE

FMODB ID: J3MQ9

Calculation Name: 4IN3-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IN3

Chain ID: A

ChEMBL ID:

UniProt ID: Q05029

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	82
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-421973.832123
FMO2-HF: Nuclear repulsion	390478.785078
FMO2-HF: Total energy	-31495.047045
FMO2-MP2: Total energy	-31587.352742

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:-4:ACE )

Summations of interaction energy for fragment #1(A:-4: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.
1.73	2.612	-0.004	-0.317	-0.561	0

Interaction energy analysis for fragmet #1(A:-4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.021

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	-2	PRO	0	-0.045	-0.019	3.817	1.495	2.208	-0.005	-0.286	-0.422
4	A	-1	GLU	-1	-0.867	-0.946	6.667	-0.999	-0.999	0.000	0.000	0.000
5	A	0	PHE	0	-0.012	-0.010	4.191	0.379	0.548	0.001	-0.031	-0.139
6	A	1	MET	0	-0.055	-0.031	4.904	0.379	0.379	0.000	0.000	0.000
7	A	2	SER	0	-0.033	-0.010	7.641	0.069	0.069	0.000	0.000	0.000
8	A	3	SER	0	-0.031	0.005	9.374	-0.008	-0.008	0.000	0.000	0.000
9	A	4	VAL	0	-0.006	-0.002	11.212	0.077	0.077	0.000	0.000	0.000
10	A	5	ASP	-1	-0.925	-0.959	12.563	0.009	0.009	0.000	0.000	0.000
11	A	6	VAL	0	0.011	0.000	15.510	0.016	0.016	0.000	0.000	0.000
12	A	7	LEU	0	-0.017	-0.020	19.242	0.003	0.003	0.000	0.000	0.000
13	A	8	LEU	0	-0.008	-0.001	21.839	-0.004	-0.004	0.000	0.000	0.000
14	A	9	THR	0	-0.025	-0.010	24.903	0.006	0.006	0.000	0.000	0.000
15	A	10	VAL	0	-0.006	-0.012	27.698	-0.005	-0.005	0.000	0.000	0.000
16	A	11	GLY	0	0.037	0.025	29.975	0.004	0.004	0.000	0.000	0.000
17	A	12	LYS	1	0.925	0.947	33.459	0.018	0.018	0.000	0.000	0.000
18	A	13	LEU	0	-0.008	-0.001	32.479	-0.002	-0.002	0.000	0.000	0.000
19	A	14	ASP	-1	-0.879	-0.929	35.383	-0.027	-0.027	0.000	0.000	0.000
20	A	15	ALA	0	-0.032	-0.033	35.677	0.000	0.000	0.000	0.000	0.000
21	A	16	SER	0	-0.066	-0.018	35.036	-0.004	-0.004	0.000	0.000	0.000
22	A	17	LEU	0	0.011	-0.001	32.561	-0.004	-0.004	0.000	0.000	0.000
23	A	18	ALA	0	0.033	0.022	30.009	0.005	0.005	0.000	0.000	0.000
24	A	19	LEU	0	-0.010	0.003	31.334	-0.003	-0.003	0.000	0.000	0.000
25	A	20	LEU	0	-0.036	-0.017	25.598	0.005	0.005	0.000	0.000	0.000
26	A	21	THR	0	0.031	0.012	29.260	-0.002	-0.002	0.000	0.000	0.000
27	A	22	THR	0	-0.013	-0.033	24.521	0.002	0.002	0.000	0.000	0.000
28	A	23	GLN	0	-0.002	-0.018	25.451	0.001	0.001	0.000	0.000	0.000
29	A	24	ASP	-1	-0.872	-0.897	24.996	-0.013	-0.013	0.000	0.000	0.000
30	A	25	HIS	0	-0.051	-0.025	28.417	-0.004	-0.004	0.000	0.000	0.000
31	A	26	HIS	0	-0.018	0.006	25.890	-0.006	-0.006	0.000	0.000	0.000
32	A	27	VAL	0	-0.019	-0.027	29.495	0.003	0.003	0.000	0.000	0.000
33	A	28	ILE	0	-0.022	-0.012	25.311	-0.004	-0.004	0.000	0.000	0.000
34	A	29	GLU	-1	-0.911	-0.955	29.451	-0.037	-0.037	0.000	0.000	0.000
35	A	30	PHE	0	-0.010	-0.021	23.152	-0.007	-0.007	0.000	0.000	0.000
36	A	31	PRO	0	0.054	0.021	27.123	0.006	0.006	0.000	0.000	0.000
37	A	32	THR	0	0.036	0.010	28.216	-0.003	-0.003	0.000	0.000	0.000
38	A	33	VAL	0	-0.027	-0.009	28.726	0.002	0.002	0.000	0.000	0.000
39	A	34	LEU	0	-0.031	-0.015	23.868	-0.004	-0.004	0.000	0.000	0.000
40	A	35	LEU	0	-0.060	-0.007	24.167	-0.003	-0.003	0.000	0.000	0.000
41	A	36	PRO	0	-0.008	-0.014	22.635	0.001	0.001	0.000	0.000	0.000
42	A	37	GLU	-1	-0.877	-0.937	25.313	-0.019	-0.019	0.000	0.000	0.000
43	A	38	ASN	0	-0.043	-0.027	27.821	0.000	0.000	0.000	0.000	0.000
44	A	39	VAL	0	-0.039	-0.016	26.009	0.005	0.005	0.000	0.000	0.000
45	A	40	LYS	1	0.942	0.982	28.964	-0.002	-0.002	0.000	0.000	0.000
46	A	41	ALA	0	0.061	0.017	32.578	-0.003	-0.003	0.000	0.000	0.000
47	A	42	GLY	0	-0.025	-0.010	32.929	0.003	0.003	0.000	0.000	0.000
48	A	43	SER	0	-0.056	-0.017	28.447	0.005	0.005	0.000	0.000	0.000
49	A	44	ILE	0	0.007	0.006	23.963	-0.003	-0.003	0.000	0.000	0.000
50	A	45	ILE	0	0.000	0.006	22.528	0.003	0.003	0.000	0.000	0.000
51	A	46	LYS	1	0.946	0.974	14.708	-0.078	-0.078	0.000	0.000	0.000
52	A	47	MET	0	-0.029	-0.009	18.171	-0.013	-0.013	0.000	0.000	0.000
53	A	48	GLN	0	-0.011	-0.005	12.144	0.065	0.065	0.000	0.000	0.000
54	A	49	VAL	0	-0.007	0.000	14.223	-0.038	-0.038	0.000	0.000	0.000
55	A	50	SER	0	0.071	0.039	10.096	-0.032	-0.032	0.000	0.000	0.000
56	A	51	GLN	0	-0.033	-0.008	11.609	0.044	0.044	0.000	0.000	0.000
57	A	52	ASN	0	0.063	-0.003	11.883	-0.122	-0.122	0.000	0.000	0.000
58	A	53	LEU	0	0.060	0.040	11.636	0.093	0.093	0.000	0.000	0.000
59	A	54	GLU	-1	-1.029	-1.011	13.740	-0.455	-0.455	0.000	0.000	0.000
60	A	55	GLU	-1	-0.879	-0.966	15.293	-0.203	-0.203	0.000	0.000	0.000
61	A	56	GLU	-1	-0.845	-0.912	17.424	-0.290	-0.290	0.000	0.000	0.000
62	A	57	LYS	1	0.914	0.956	15.222	0.495	0.495	0.000	0.000	0.000
63	A	58	LYS	1	0.953	0.985	19.089	0.302	0.302	0.000	0.000	0.000
64	A	59	GLN	0	0.058	0.019	21.348	0.038	0.038	0.000	0.000	0.000
65	A	60	ARG	1	0.908	0.965	19.747	0.269	0.269	0.000	0.000	0.000
66	A	61	ASN	0	-0.031	-0.028	22.769	0.029	0.029	0.000	0.000	0.000
67	A	62	HIS	0	0.010	0.026	25.566	0.011	0.011	0.000	0.000	0.000
68	A	63	PHE	0	0.034	0.016	27.374	0.014	0.014	0.000	0.000	0.000
69	A	64	LYS	1	0.978	0.968	28.344	0.144	0.144	0.000	0.000	0.000
70	A	65	SER	0	-0.036	-0.004	29.955	0.011	0.011	0.000	0.000	0.000
71	A	66	ILE	0	0.033	0.018	31.536	0.009	0.009	0.000	0.000	0.000
72	A	67	GLN	0	-0.005	-0.011	33.305	0.012	0.012	0.000	0.000	0.000
73	A	68	ALA	0	-0.002	0.004	34.447	0.006	0.006	0.000	0.000	0.000
74	A	69	LYS	1	0.879	0.954	35.820	0.079	0.079	0.000	0.000	0.000
75	A	70	ILE	0	-0.053	-0.039	37.373	0.006	0.006	0.000	0.000	0.000
76	A	71	LEU	0	-0.020	-0.013	39.121	0.004	0.004	0.000	0.000	0.000
77	A	72	GLU	-1	-0.890	-0.934	39.709	-0.068	-0.068	0.000	0.000	0.000
78	A	73	LYS	1	0.847	0.937	41.374	0.067	0.067	0.000	0.000	0.000
79	A	74	TYR	0	0.004	-0.009	42.655	0.002	0.002	0.000	0.000	0.000
80	A	75	GLY	0	0.034	0.029	44.487	-0.002	-0.002	0.000	0.000	0.000
81	A	76	THR	0	0.004	-0.020	45.354	-0.001	-0.001	0.000	0.000	0.000
82	A	77	NME	0	-0.021	0.014	45.345	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:ACE )