FMO DATABASE

FMODB ID: 98952

Calculation Name: 4J11-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J11

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2B6

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-494753.051575
FMO2-HF: Nuclear repulsion	460775.130565
FMO2-HF: Total energy	-33977.92101
FMO2-MP2: Total energy	-34077.440292

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:ASN)

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

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.
-2.385	0.394	0.005	-1.07	-1.712	0.001

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

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 : -0.011

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	1	MET	0	-0.015	-0.009	3.001	-2.262	0.064	-0.001	-0.976	-1.349	0.001
4	A	2	ALA	0	-0.032	0.003	3.527	0.326	0.758	0.007	-0.091	-0.347	0.000
5	A	3	GLU	-1	-0.931	-0.962	5.090	0.251	0.272	-0.001	-0.003	-0.016	0.000
6	A	4	ILE	0	-0.025	-0.008	8.673	0.057	0.057	0.000	0.000	0.000	0.000
7	A	5	LYS	1	0.956	0.971	10.588	-0.624	-0.624	0.000	0.000	0.000	0.000
8	A	6	ILE	0	0.043	0.019	13.213	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	7	THR	0	0.033	0.026	16.063	0.022	0.022	0.000	0.000	0.000	0.000
10	A	8	PRO	0	0.023	-0.002	18.848	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.871	-0.941	18.723	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.850	-0.925	14.636	-0.155	-0.155	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.062	-0.021	18.807	0.001	0.001	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.779	-0.892	21.980	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.875	0.951	16.499	0.118	0.118	0.000	0.000	0.000	0.000
16	A	14	ILE	0	-0.016	-0.012	18.195	0.000	0.000	0.000	0.000	0.000	0.000
17	A	15	ALA	0	0.020	0.005	22.393	0.005	0.005	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.013	0.006	25.208	0.003	0.003	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.022	-0.013	20.982	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.013	-0.004	24.076	0.004	0.004	0.000	0.000	0.000	0.000
21	A	19	LYS	1	0.914	0.974	28.048	0.012	0.012	0.000	0.000	0.000	0.000
22	A	20	ASN	0	0.016	-0.006	26.891	0.005	0.005	0.000	0.000	0.000	0.000
23	A	21	ALA	0	0.030	0.031	28.497	0.000	0.000	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.001	0.002	30.364	0.003	0.003	0.000	0.000	0.000	0.000
25	A	23	GLY	0	0.004	0.004	33.341	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.962	-0.988	29.917	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	25	ALA	0	0.001	-0.004	34.151	0.002	0.002	0.000	0.000	0.000	0.000
28	A	26	GLN	0	0.010	-0.001	35.779	0.003	0.003	0.000	0.000	0.000	0.000
29	A	27	SER	0	-0.045	-0.020	37.195	0.000	0.000	0.000	0.000	0.000	0.000
30	A	28	GLN	0	-0.037	-0.028	35.407	0.003	0.003	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.025	0.020	38.991	0.001	0.001	0.000	0.000	0.000	0.000
32	A	30	ASN	0	0.035	0.006	41.700	0.003	0.003	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.916	0.962	36.973	0.027	0.027	0.000	0.000	0.000	0.000
34	A	32	LEU	0	0.029	0.017	40.638	0.001	0.001	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.880	-0.934	44.521	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	34	GLY	0	-0.025	-0.018	46.959	0.001	0.001	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.869	-0.926	45.807	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	36	ILE	0	-0.036	-0.008	48.221	0.001	0.001	0.000	0.000	0.000	0.000
39	A	37	ASN	0	0.001	-0.009	50.746	0.002	0.002	0.000	0.000	0.000	0.000
40	A	38	SER	0	-0.082	-0.040	51.587	0.000	0.000	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.015	0.005	51.238	0.000	0.000	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.935	-0.962	55.060	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	41	GLY	0	-0.016	-0.007	57.778	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	42	GLN	0	-0.048	-0.014	56.971	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	TRP	0	-0.024	-0.034	52.846	0.000	0.000	0.000	0.000	0.000	0.000
46	A	44	ALA	0	0.004	0.004	60.326	0.000	0.000	0.000	0.000	0.000	0.000
47	A	45	GLY	0	0.073	0.028	60.264	0.000	0.000	0.000	0.000	0.000	0.000
48	A	46	ALA	0	-0.010	-0.009	60.215	0.000	0.000	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.005	0.000	55.953	0.001	0.001	0.000	0.000	0.000	0.000
50	A	48	GLN	0	0.046	0.044	54.541	0.001	0.001	0.000	0.000	0.000	0.000
51	A	49	ALA	0	-0.007	-0.004	55.446	0.000	0.000	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.848	0.911	51.420	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	51	PHE	0	0.031	0.010	49.550	0.001	0.001	0.000	0.000	0.000	0.000
54	A	52	ARG	1	0.903	0.946	50.640	0.004	0.004	0.000	0.000	0.000	0.000
55	A	53	GLY	0	-0.001	-0.004	51.371	0.000	0.000	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.807	-0.885	47.877	0.007	0.007	0.000	0.000	0.000	0.000
57	A	55	PHE	0	-0.009	0.010	44.489	0.001	0.001	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.002	-0.001	46.620	0.000	0.000	0.000	0.000	0.000	0.000
59	A	57	GLN	0	0.010	0.007	46.639	0.000	0.000	0.000	0.000	0.000	0.000
60	A	58	SER	0	-0.050	-0.025	42.508	0.001	0.001	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.904	0.948	42.493	0.004	0.004	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.019	-0.025	43.638	0.001	0.001	0.000	0.000	0.000	0.000
63	A	61	ALA	0	0.023	0.016	40.302	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	MET	0	0.001	0.011	36.646	0.002	0.002	0.000	0.000	0.000	0.000
65	A	63	GLN	0	-0.041	-0.033	39.348	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	64	GLN	0	-0.011	0.005	39.851	0.002	0.002	0.000	0.000	0.000	0.000
67	A	65	TYR	0	-0.013	-0.009	30.692	0.000	0.000	0.000	0.000	0.000	0.000
68	A	66	ILE	0	0.025	0.009	35.267	0.001	0.001	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.041	0.021	35.425	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	68	ILE	0	-0.015	0.003	32.584	0.002	0.002	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.018	-0.005	29.967	0.003	0.003	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.942	-0.990	31.075	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.026	0.004	32.900	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	72	ILE	0	0.055	0.033	27.078	0.003	0.003	0.000	0.000	0.000	0.000
75	A	73	SER	0	-0.061	-0.026	28.253	0.001	0.001	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.022	-0.016	29.182	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.883	-0.952	29.488	0.037	0.037	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.031	-0.012	23.382	0.006	0.006	0.000	0.000	0.000	0.000
79	A	77	LYS	1	0.862	0.927	26.325	0.014	0.014	0.000	0.000	0.000	0.000
80	A	78	ARG	1	0.899	0.951	28.426	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.020	-0.008	24.696	0.003	0.003	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.019	0.013	24.851	0.005	0.005	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.821	-0.914	25.802	0.002	0.002	0.000	0.000	0.000	0.000
84	A	82	LYS	1	0.882	0.937	28.016	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	83	PHE	0	-0.031	-0.016	21.634	0.006	0.006	0.000	0.000	0.000	0.000
86	A	84	ARG	1	0.820	0.901	23.790	0.028	0.028	0.000	0.000	0.000	0.000
87	A	85	ASN	0	-0.055	-0.003	27.159	-0.004	-0.004	0.000	0.000	0.000	0.000

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